2021/10/25 更新

写真a

ヨシモリ アキラ
吉森 明
YOSHIMORI Akira
所属
教育研究院 自然科学系 数理物質科学系列 教授
理学部 理学科 教授
職名
教授
外部リンク

学位

  • 理学博士 ( 1991年3月   名古屋大学 )

研究キーワード

  • 液体

  • 非平衡

  • 密度汎関数理論

  • 非線形

  • 動的密度汎関数法

  • 電子移動

  • time-dependent density functional method

  • 緩和

  • 溶媒和

  • electron transfer

  • relaxation

  • solvation

  • liquids

  • nonequilibrium

  • density functional theory

研究分野

  • ナノテク・材料 / 基礎物理化学

  • 自然科学一般 / 数理物理、物性基礎

経歴(researchmap)

  • 新潟大学   教授

    2015年10月 - 現在

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  • 九州大学   大学院理学研究院 物理学部門   准教授

    1997年6月 - 2015年9月

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  • Nagoya University, Assistant Professor

    1993年 - 1997年

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  • 名古屋大学

    1993年 - 1997年

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  • Hokkaido National Fisheries

    1991年 - 1993年

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  • 農林水産省水産庁北海道区水産研究所 研究員

    1991年 - 1993年

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  • Research Institute, Researcher

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▶ 全件表示

経歴

  • 新潟大学   理学部 理学科   教授

    2017年4月 - 現在

  • 新潟大学   物性科学   教授

    2015年10月 - 2017年3月

学歴

  • 名古屋大学   理学研究科   物理学専攻

    - 1991年

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    国名: 日本国

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  • 名古屋大学

    - 1991年

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  • 名古屋大学   理学部   物理学科

    - 1986年

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    国名: 日本国

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  • 名古屋大学

    - 1986年

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所属学協会

 

論文

  • Reentrant crystallization of like-charged colloidal particles in an electrolyte solution: Relationship between the shape of the phase diagram and the effective potential of colloidal particles 査読

    Y. Tamura, A. Yoshimori, A. Suematsu, R. Akiyama

    EPL (Europhysics Letters)   129 ( 6 )   66001 - 66001   2020年4月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:IOP Publishing  

    DOI: 10.1209/0295-5075/129/66001

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    その他リンク: https://iopscience.iop.org/article/10.1209/0295-5075/129/66001

  • Reduced density profile of small particles near a large particle: Results of an integral equation theory with an accurate bridge function and a Monte Carlo simulation 査読

    吉森 明

    The Journal of Chemical Physics   151 ( 4 )   044506   2019年7月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1063/1.5100040

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  • Reciprocal relations associated with linear responses to mechanical and thermal perturbations in nonequilibrium Langevin systems 査読

    Yamada Kazuo, Yoshimori Akira

    PHYSICAL REVIEW E   98 ( 4 )   2018年10月

  • Stick boundary condition at large hard sphere arising from effective attraction in binary hard-sphere mixtures 査読

    Yuka Nakamura, Akira Yoshimori, Ryo Akiyama, Tsuyoshi Yamaguchi

    JOURNAL OF CHEMICAL PHYSICS   148 ( 12 )   2018年3月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:AMER INST PHYSICS  

    We have studied the diffusion of a large hard-sphere solute immersed in binary hard-sphere mixtures. We reveal how the boundary condition at the solute surface is affected by the solvent density around the solute. Solving equations for a binary compressible mixture by perturbation expansions, we obtain the boundary condition depending on the size ratio of binary solvent spheres. When the size ratio is 1: 2, the boundary condition lies close to the slip boundary condition. By contrast, when the size ratio becomes large, the boundary condition approaches the stick boundary condition with the addition of larger solvent spheres. We find that the transition to the stick boundary condition is caused by the increase in the solvent density around the solute due to an entropic effect. Published by AIP Publishing.

    DOI: 10.1063/1.5025202

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  • Method for Studying Many-Particle Effects on Nonequilibrium Steady States 査読

    Masao Inoue, Akira Yoshimori

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   86 ( 7 )   2017年7月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:PHYSICAL SOC JAPAN  

    (Received June 26, 2016; revised December 26, 2016; accepted May 12, 2017; published online June 22, 2017) On the basis of time-dependent density functional theory (TDDFT), we develop a method for calculating the spatial distribution of interacting particles in a nonequilibrium state. The particles flow around spatially fixed matter. Using this method, we clarify the many-particle effects due to particle interactions on the distribution of flowing hard spheres around a spatially fixed hard sphere (probe particle). We numerically calculate the TDDFT equations assuming axial symmetry, using the discrete Hankel transform. From this numerical calculation, we obtain the forces exerted on the probe particle by the flowing hard spheres. The calculated forces are compared with those due to noninteracting flowing particles at various particle flow velocities and volume fractions. This comparison shows that the force in the interactingparticle case is reduced by the hard-sphere interaction at low velocities and small volume fractions. In contrast, at high velocities and large volume fractions, the force in the hard-sphere system is stronger than that in the noninteracting particle system.

    DOI: 10.7566/JPSJ.86.074604

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  • Reciprocal relation related with the violation of the uctuation-response relation in a driven diffusive system, 査読

    山田 和雄, 吉森 明

    EPL (Europhysics Letters),   117 ( 2 )   2005   2017年1月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1209/0295-5075/117/20005

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  • Effects of interactions between depletants in phase diagrams of binary hard-sphere systems 査読

    末松 あゆみ, 吉森 明, 秋山 良

    EPL (Europhysics Letters),   116 ( 3 )   38004   2016年11月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1209/0295-5075/116/38004

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  • Dynamics of the entropic insertion of a large sphere into a cylindrical vessel 査読

    Ryohei Hara, Ken-ichi Amano, Masahiro Kinoshita, Akira Yoshimori

    JOURNAL OF CHEMICAL PHYSICS   144 ( 10 )   2016年3月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:AMER INST PHYSICS  

    Insertion of a solute into a vessel comprising biopolymers is a fundamental function in a biological system. The entropy originating from the translational displacement of solvent particles plays an essential role in the insertion. Here we study the dynamics of entropic insertion of a large spherical solute into a cylindrical vessel. The solute and the vessel are immersed in small spheres forming the solvent. We develop a theoretical method formulated using the Fokker-Planck equation. The spatial distribution of solute-vessel entropic potential, which is calculated by the three-dimensional integral equation theory combined with rigid-body models, serves as input data. The key quantity analyzed is the density of the probability of finding the solute at any position at any time. It is found that the solute is inserted along the central axis of the vessel cavity and trapped at a position where the entropic potential takes a local minimum value. The solute keeps being trapped without touching the vessel inner surface. In a significantly long time tau, the solute transfers to the position in contact with the vessel bottom possessing the global potential minimum along the central axis. As the solute size increases, tau becomes remarkably longer. We also discuss the relevance of our result to the functional expression of a chaperonin/cochaperonin in the assistance of protein folding. (C) 2016 AIP Publishing LLC.

    DOI: 10.1063/1.4943394

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  • Theoretical Method of Calculating Solvent Nonequilibrium Effect on Solute Movement 査読

    Ryohei Hara, Akira Yoshimori

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   84 ( 12 )   2015年12月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:PHYSICAL SOC JAPAN  

    We formulate a theoretical method for studying the solvent particle dynamics around a moving solute, using time-dependent density functional theory. The theoretical method is applied to the insertion process of a large sphere into a cylindrical vessel immersed in solvent particles. For various velocities of the large sphere, we calculate the nonequilibrium spatial distribution of number density of solvent particles. We find a nonequilibrium effect on the distribution, which is characterized by the total number of solvent particles inside of the vessel. The number is 32.5% larger for a velocity of D-S/2d(S) than for the equilibrium state, where, d(S) and D-S are the diameter and diffusion coefficient of a solvent particle, respectively.

    DOI: 10.7566/JPSJ.84.123601

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  • A Theory of Solvation Effects on Viscosity 査読

    Tomofumi Yamakita, Akira Yoshimori

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   84 ( 4 )   2015年4月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:PHYSICAL SOC JAPAN  

    We formulate a theory for calculating the viscosity of a dilute solution, considering the solute-solvent interaction. We consider an inhomogeneous density distribution of solvent particles caused by the interaction, using the equilibrium solute-solvent radial distribution function. The theory is a microscopic extension of Einstein's viscosity formula. We formulate the theory by a perturbation expansion, assuming that a solvent particle is much smaller than a solute particle. From the perturbation theory, we obtain hydrodynamic equations with new boundary conditions on the surface of the solute. The theory is applied to a system with a simple radial distribution function.

    DOI: 10.7566/JPSJ.84.043602

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  • A Unified Expression of Harada-Sasa Equality in Underdamped and Overdamped Langevin Systems of the Field Variable Description 査読

    Kazuo Yamada, Akira Yoshimori

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   84 ( 4 )   2015年4月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:PHYSICAL SOC JAPAN  

    We extend the relationship between the fluctuation-response relation (FRR) violation and the stationary energy dissipation rate to the Langevin system expressed by field variable. We propose two methods for extending: the operator method and the multiple-scale analysis. By these methods, we expand the FRR violation for the underdamped field system in power series of epsilon = m/gamma to establish the relationship between underdamped and overdamped systems. Here, gamma and m are the friction coefficient and mass of a Brownian particle, respectively. By the expansion, we obtain a unified expression including the relations in the underdamped and overdamped field systems as special cases. The expression shows that the relations have the same form in the underdamped and overdamped field systems. In addition, we show that the relation also holds in the time region difference from that in the underdamped or overdamped system.

    DOI: 10.7566/JPSJ.84.044008

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  • Effects of interactions between particles on dynamics in microrheology 査読

    Masao Inoue, Akira Yoshimori

    JOURNAL OF MOLECULAR LIQUIDS   200   81 - 84   2014年12月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:ELSEVIER SCIENCE BV  

    We have studied the effects of interactions between particles on the dynamics in a colloidal dispersion system using the time-dependent density functional theory. We consider a hard-sphere probe particle fixed at the origin and hard-sphere colloidal particles suspended in a solvent that flows at a constant velocity against the probe particle. We calculated the density fields of colloidal particles, forces acting on the probe particle, and friction coefficients for small volume fractions of colloidal particles. The results show that hard-sphere interactions between colloidal particles decrease the forces and friction coefficients. The effect of the interactions is more significant for small colloidal particles than for large particles. The effect also becomes weak with increasing velocity of the solvent. (C) 2014 Elsevier B.V. All rights reserved.

    DOI: 10.1016/j.molliq.2014.05.029

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  • Effects of the solvation structure on diffusion of a large particle in a binary mixture studied by perturbation theory 査読

    Y. Nakamura, A. Yoshimori, R. Akiyama

    JOURNAL OF MOLECULAR LIQUIDS   200   85 - 88   2014年12月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:ELSEVIER SCIENCE BV  

    We study the effects of the solvation structure on the diffusion of a large particle in a binary mixture. Using our recently developed perturbation theory, we calculate the diffusion coefficient of a large hard-sphere solute particle immersed in a binary solvent mixture of hard spheres with two different sizes. The calculation results show that the Stokes-Einstein (SE) relation breaks down in the hard-sphere system. When the size ratio of binary solvent spheres is three or more, the deviation from the SE relation increases with the packing fraction of larger solvent spheres. In contrast, at the size ratio of two, the diffusion coefficient approaches the value predicted by the SE relation as larger solvent spheres are added. We show that the large deviation from the SE relation is caused by the high density of larger solvent spheres around the solute sphere. (C) 2014 Elsevier B.V. All rights reserved.

    DOI: 10.1016/j.molliq.2014.06.021

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  • Perturbation Theory of Large-Particle Diffusion in a Binary Solvent Mixture 査読

    Yuka Nakamura, Akira Yoshimori, Ryo Akiyama

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   83 ( 6 )   2014年6月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:PHYSICAL SOC JAPAN  

    We study the diffusion of a large spherical particle immersed in a binary compressive liquid mixture using a perturbation theory. We focus on the breakdown of the Stokes-Einstein (SE) relation caused by the microscopic solvation structure of binary solvent particles around a solute particle. In order to consider the solvation structure, we solve multicomponent generalized Langevin equations by singular perturbation expansion. Then, we assume that solvent particles are much smaller than the solute particle. Solving the equations, we express the diffusion coefficient analytically using the radial distribution functions of a binary mixture. The expression shows the breakdown of the SE relation if the density distribution of a binary solvent is inhomogeneous around a solute particle. Actually, we show that the SE relation breaks down when a large hard sphere diffuses in a binary hard-sphere mixture. We observe the large deviation from the SE relation, which is a result specific to the binary solvent.

    DOI: 10.7566/JPSJ.83.064601

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  • 2つ極小を持っている相互作用ポテンシャル系の固相の安定性 査読

    吉森 明

    JOURNAL OF CHEMICAL PHYSICS   140 ( 24 )   244501   2014年6月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1063/1.4884021

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  • A Unified Proof of the Harada-Sasa Equality for Underdamped and Overdamped Langevin Systems 査読

    Kazuo Yamada, Akira Yoshimori

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   83 ( 5 )   2014年5月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:PHYSICAL SOC JAPAN  

    A new expression of the Harada-Sasa equality is derived by multiple-scale analysis. The new expression unifies the equality for the underdamped and overdamped Langevin models in special cases. In addition, the expression shows that the equality is available in a new time region, which differs from that in the underdamped or overdamped model. The expression is obtained by the expansion of the fluctuation response relation (FRR) violation in the underdamped model in powers of epsilon=m/gamma, where gamma is the friction coefficient and m is the mass of a Brownian particle. The violation of the FRR is in agreement with the energy dissipation rate up to the second order of epsilon.

    DOI: 10.7566/JPSJ.83.053001

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  • Control of solid-phase stability by interaction potential with two minima 査読

    A. Suematsu, A. Yoshimori, M. Saiki, J. Matsui, T. Odagaki

    J. Mole. Liquids   200A   12 - 15   2014年

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1016/j.molliq.2014.03.015

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  • Coarse-grained forms for equations describing the microscopic motion of particles in a fluid 査読

    Shankar P. Das, Akira Yoshimori

    PHYSICAL REVIEW E   88 ( 4 )   043008   2013年10月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:AMER PHYSICAL SOC  

    Exact equations of motion for the microscopically defined collective density (rho) over cap (x, t) and the momentum density (g) over cap (x, t) of a fluid have been obtained in the past starting from the corresponding Langevin equations representing the dynamics of the fluid particles. In the present work we average these exact equations of microscopic dynamics over the local equilibrium distribution to obtain stochastic partial differential equations for the coarse-grained densities with smooth spatial and temporal dependence. In particular, we consider Dean's exact balance equation for the microscopic density of a system of interacting Brownian particles to obtain the basic equation of the dynamic density functional theory with noise. Our analysis demonstrates that on thermal averaging the dependence of the exact equations on the bare interaction potential is converted to dependence on the corresponding thermodynamic direct correlation functions in the coarse-grained equations.

    DOI: 10.1103/PhysRevE.88.043008

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  • A theoretical framework for calculations of the structural relaxation time on the basis of the free energy landscape theory 査読

    Toru Ekimoto, Akira Yoshimori, Takashi Odagaki, Takashi Yoshidome

    CHEMICAL PHYSICS LETTERS   577   58 - 61   2013年7月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:ELSEVIER SCIENCE BV  

    On the basis of the free energy landscape theory, we develop a framework to calculate the structural relaxation time in supercooled liquids and glasses. By the framework, the relaxation time is obtained by an escaping time from a basin in a given free energy surface. In order to demonstrate its usefulness, we apply the framework to monodisperse hard-sphere glass systems. Then we show that the relaxation time increases drastically with the density. Additionally, we discuss an explicit picture of the cooperatively rearranging region by analyzing the spatial distribution of an activation free energy of one particle. (C) 2013 Elsevier B.V. All rights reserved.

    DOI: 10.1016/j.cplett.2013.05.051

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  • Time-Dependent Density Functional Theory of Polarization Relaxation under External Field 査読

    Yuichiro Uematsu, Akira Yoshimori

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   82 ( 1 )   2013年1月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:PHYSICAL SOC JAPAN  

    A new inhomogeneous time-dependent density functional theory is proposed to study an effect of external field on the polarization relaxation of molecular liquids. The effect of external field is considered by the number density of solvent molecules, and the homogeneous approximation introduced by many previous studies is not employed. To demonstrate the validity of the theory, the spatial distribution of the relaxation time is calculated in a polar solvent system with an ion. The calculated results show a notable effect of translational diffusion on the spatial distribution of the polarization relaxation time.

    DOI: 10.7566/JPSJ.82.013001

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  • Molecular dynamics study of fast dielectric relaxation of water around a molecular-sized ion 査読

    Yoji Kubota, Akira Yoshimori, Nobuyuki Matubayasi, Makoto Suzuki, Ryo Akiyama

    JOURNAL OF CHEMICAL PHYSICS   137 ( 22 )   224502   2012年12月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:AMER INST PHYSICS  

    We have calculated the dielectric relaxation of water around an ion using molecular dynamics simulations. The collective motion of water near the ion showed fast relaxation, whereas the reorientational motion of individual water molecules does not have the fast component. The ratio of the relaxation time for the fast component and the bulk water was consistent with the experimental results, known as hyper-mobile water, for alkali halide aqueous solution. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.4769972]

    DOI: 10.1063/1.4769972

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  • Perturbation Theory of Large-Particle Diffusion 査読

    Yuko Inayoshi, Akira Yoshimori, Ryo Akiyama

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   81 ( 11 )   2012年11月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:PHYSICAL SOC JAPAN  

    A new theory is developed to study the effects of the granularity of a liquid on the diffusion of a large particle in the liquid. Inhomogeneous Langevin equations are expanded in powers of the size ratio between the solvent and large particles. From the expansion, we obtain hydrodynamic equations with new boundary conditions on the surface of the large particle in the first order. The new boundary conditions can be obtained from the radial distribution function between diffusing and solvent particles. The present theory is formulated by perturbation expansion and can thus deal with a large particle. In addition, using analytical solutions of hydrodynamic equations, we consider the effects of solvent particles at an infinite distance in contrast to the case for other methods. The theory is applied to a model radial distribution function, a hard-sphere system, and a Kihara potential system.

    DOI: 10.1143/JPSJ.81.114603

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  • New Macroscopic Expression Connecting Energy Dissipation with Violation of Fluctuation Response Relation in Colloidal Many-Particle Systems 査読

    Akira Yoshimori, Takahiro Harada

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   81 ( 9 )   2012年9月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:PHYSICAL SOC JAPAN  

    We present a new method of deriving the relation between the dissipation of energy and the violation of the fluctuation response relation in nonequilibrium states. The method is obtained using the Fokker-Planck equation in underdamped cases. Using the method, we show that the relation obtained by Harada and Sasa can be derived from an energy balance in nonequilibrium steady states. In addition, applying the method to colloidal many-particle systems, we derive a new expression for the relation using the current and density fields. The new expression has a simple form with a linear response coefficient for a nonconservative external force, in contrast to that in a previous study.

    DOI: 10.1143/JPSJ.81.094002

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  • Application of Phase Transition Theory to a Glass-Forming System 査読

    Ayumi Suematsu, Akira Yoshimori, Masafumi Saiki, Jun Matsui, Takashi Odagaki

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   81   2012年9月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:PHYSICAL SOC JAPAN  

    We have investigated the crystallization of a monatomic simple liquid in equilibrium, where the constituents interact through the Lennard-Jones-Gauss (LJG) potential. By incorporating a perturbation expansion into a density functional approach, we obtain a phase diagram covering a wide range of the parameter space. The phase diagram agrees qualitatively with that obtained by molecular dynamics (MD) simulations. The MD simulations show that the system cannot be crystallized, even if the temperature is sufficiently low, in a certain region of the parameter space. In this parameter region, we find that the coexisting density of the fcc crystal is unexpectedly high owing to a decrease in the free energy and show that the third-nearest-neighbor site of the fcc crystal coincides with the second minimum in the LJG potential.

    DOI: 10.1143/JPSJS.81SA.SA020

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  • A Perturbation Theory for Friction of a Large Particle Immersed in a Binary Solvent 査読

    Yuka Nakamura, Akira Yoshimori, Ryo Akiyama

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   81   2012年9月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:PHYSICAL SOC JAPAN  

    A new theory of a binary solvent is developed to study the effects of the density of solvent particles around a large solute particle on friction. To develop the theory, the solvent particles are assumed to be much smaller than the solute particle, and then a perturbation expansion is employed. The expansion allows one to derive hydrodynamic equations with boundary conditions on the surface of a solute. The boundary conditions are calculated from the radial distribution functions of a binary solvent. The hydrodynamic equations with the boundary conditions provide an analytical expression for the friction. The developed theory is applied to a binary hard-sphere system. The present theory shows that the friction in the system has larger values than those predicted by the Stokes law.

    DOI: 10.1143/JPSJS.81SA.SA026

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  • A Theory of Hole Transfer in DNA 査読

    Takaki Himeno, Akira Yoshimori

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   81 ( 9 )   2012年9月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:PHYSICAL SOC JAPAN  

    A theory, which was previously applied to electron transfer in DNA, is applied to hole transfer between a dye molecule and an electrode coupled through a DNA bridge, because the applicability to such hole transfer has not yet been studied. The results calculated using the theory are compared with the experimental results for the same system. The theory reproduces the dependence of the current between the dye molecule and the electrode on the length of DNA. However, the agreement with experimental results requires that the reorganization energy in the ground state of a dye molecule be larger than that employed in previous studies of electron transfer.

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  • A non-perturbative approach to freezing of superfuid 4He in density functional theory 査読

    T. Minoguchi, D. E. Galli, M. Rossi, A. Yoshimori

    Journal of Physics: Conference Series   400 ( 1 )   2012年

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    記述言語:英語   掲載種別:研究論文(国際会議プロシーディングス)   出版者・発行元:Institute of Physics Publishing  

    Freezing of various classical liquids is successfully described by density functional theory (DFT). On the other hand, so far no report has been published that DFT describes the freezing of superfuid 4He correctly. In fact, DFT gives too stable solid phase and the superfuid phase does not exist at finite positive pressures within a second order perturbation. In this paper we try a non-perturbative version of DFT, that is modified weighted density approximation (MWDA) to go beyond second order perturbation for the freezing of superfuid 4He. Via an exact zero temperature quantum Monte-Carlo (QMC) method we have computed the equation of state and the compressibility of superfuid 4He. By utilizing a recently introduced analytic continuation method (the GIFT method), we have obtained also density response functions at different densities from QMC imaginary time correlation functions. Contrary to second order perturbation, by employing these QMC data as DFT input we find a too stable superfuid phase, preventing freezing around the experimentally observed freezing pressure. We find the same pathological behavior by using another model energy functional of superfuid 4He (Orsay-Trento model). We conclude that the straightforward MWDA calculation gives such a poor result when liquid-gas transition is present. © Published under licence by IOP Publishing Ltd.

    DOI: 10.1088/1742-6596/400/1/012050

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  • Configurational Entropy and Heat Capacity in Supercooled Liquids 査読

    Akira Yoshimori, Takashi Odagaki

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   80 ( 6 )   2011年6月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:PHYSICAL SOC JAPAN  

    We establish the general relationship between the configurational entropy and heat capacity in a supercooled liquid within the framework of equilibrium statistical mechanics. The relationship shows that the configurational entropy is different from the entropy obtained by the integration of the glass heat capacity. In addition, the difference shows the correlation between the energy and entropy in liquid structures. Applying the general results to a simple model, we demonstrate that the difference can be too large to neglect. We also discuss new experiments using the present results.

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  • Time-Dependent Density Functional Theory Formulated Using the Interaction-Site Model 査読

    Akira Yoshimori

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   80 ( 3 )   2011年3月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:PHYSICAL SOC JAPAN  

    A theory for studying nonlinear dynamics of molecular liquids is developed. The theory is based on the extension of the time-dependent density functional theory to a rigid interaction-site model. From the theory, one can calculate time changes in interaction-site densities using molecular parameters such as the inertial moment of a molecule. The theory has a differential and integral basic equation with a kernel function, which is not included in the time-dependent density functional theory of simple liquids. The application of the theory to diatomic and three-site molecules allows one to obtain explicit expressions of kernel functions.

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  • Studies of Liquid-Solid Transitions Using a Thermodynamic Perturbation Method with Modified Weighted Density Approximation 査読

    Ayumi Suematsu, Akira Yoshimori, Takashi Odagaki

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   80 ( 2 )   2011年2月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:PHYSICAL SOC JAPAN  

    DOI: 10.1143/JPSJ.80.025001

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  • Derivation of the nonlinear fluctuating hydrodynamic equation from the underdamped Langevin equation 査読

    Takenobu Nakamura, Akira Yoshimori

    JOURNAL OF PHYSICS A-MATHEMATICAL AND THEORETICAL   42 ( 6 )   2009年2月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:IOP PUBLISHING LTD  

    We derive the fluctuating hydrodynamic equation for the number and momentum densities exactly from the underdamped Langevin equation. This derivation is an extension of the Kawasaki-Dean formula in the underdamped case. The steady-state probability distribution of the number and momentum densities field can be expressed by the kinetic and potential energies. In the massless limit, the obtained fluctuating hydrodynamic equation reduces to the Kawasaki-Dean equation. Moreover, the derived equation corresponds to the field equation derived from the canonical equation when the friction coefficient is zero.

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  • Free Energy Landscape Theory of Glass Transition and Entropy 査読

    T. Odagaki, A. Yoshimori

    J. Non-Crys. Solids   355 ( 10-12 )   681 - 685   2009年

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1016/j.jnoncrysol.2008.10.018

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  • Free-energy landscape for a tagged particle in a dense hard-sphere fluid 査読

    Takashi Yoshidome, Takashi Odagaki, Akira Yoshimori

    PHYSICAL REVIEW E   77 ( 6 )   061503   2008年6月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:AMER PHYSICAL SOC  

    Exploiting the thermodynamic potential functional provided by density functional theory, we determine analytically the free-energy landscape (FEL) in a hard-sphere fluid. The FEL is represented in the three-dimensional coordinate space of the tagged particle. We also analyze the distribution of the free-energy barrier between adjacent basins and show that the most provable value and the average of the free-energy barrier are increasing functions of the density. Since the size of the cooperatively rearranging region (CRR) is also increased as the density is raised [Yoshidome , Phys. Rev. E 76, 021506 (2007)], the present result is consistent with the Adam-Gibbs theory in which the increase of the activation energy is due to the increase of the size of the CRR.

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  • Separation of Dynamics in the Free Energy Landscape

    T. Ekimoto, T. Odagaki, A. Yoshimori

    CP982, Complex Systems   982   211 - 214   2008年

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    記述言語:英語   掲載種別:研究論文(国際会議プロシーディングス)  

    DOI: 10.1063/1.2897786

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  • Free energy landscape and cooperatively rearranging region in a hard sphere glass 査読

    Takashi Yoshidome, Akira Yoshimori, Takashi Odagaki

    PHYSICAL REVIEW E   76 ( 2 )   021506   2007年8月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:AMER PHYSICAL SOC  

    Exploiting the density functional theory, we calculate the free energy landscape (FEL) of the hard sphere glass in three dimensions. From the FEL, we estimate the number of the particles in the cooperatively rearranging region (CRR). We find that the density dependence of the number of the particles in the CRR is expressed as a power law function of the density. Analyzing the relaxation process in the CRR, we also find that the string motion is the elementary process for the structural relaxation, which leads to the natural definition of the simultaneously rearranging region as the particles displaced in the string motion.

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  • A molecular theory of large-solute diffusion 査読

    A. Yoshimori

    Condensed Matter Physics   10 ( 4 )   563 - 571   2007年

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:National Academy of Sciences of Ukraine  

    The limit of a large solute in the molecular theory of diffusion developed by Yamaguchi et al. [Yamaguchi T. et al., J. Chem. Phys., 2005, 123, 034504] is studied. By the limit, the Stokes approximation to the hydrodynamic equations is derived in the outside region of a diffusing solute. The limit of a large solute also leads to equations in the inside region of the solute. The analytical solution of the inside equation allows one to derive the boundary condition, which is needed on the surface of the solute when the hydrodynamic equations are calculated. The boundary condition includes stick and slip boundary conditions employed by the Stokes law, in the special case. Besides stick and slip conditions, other conditions can be expressed. The boundary condition depends on properties of a solvent. © A.Yoshimori.

    DOI: 10.5488/CMP.10.4.563

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  • Nonlinear effects on solvation dynamics in simple mixtures 査読

    Shuhei Murata, Akira Yoshimori

    JOURNAL OF CHEMICAL PHYSICS   125 ( 24 )   244501   2006年12月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:AMER INST PHYSICS  

    The authors applied the time dependent density functional method (TDDFM) and a linear model to solvation dynamics in simple binary solvents. Changing the solute-solvent interactions at t=0, the authors calculated the time evolution of density fields for solvent particles after the change (t > 0) by the TDDFM and linear model. First, the authors changed the interaction of only one component of solvents. In this case, the TDDFM showed that the solvation time decreased monotonically with a mole fraction of the solvent strongly interacting with the solute. The monotonical decreases agreed with experimental results, while the linear model did not reproduce these results. The authors also calculated the solvation time by changing the interaction of both components. The calculation showed that the mole fraction dependence had the peak. The TDDFM presented a much higher peak than the linear model. The difference between the TDDFM and the linear model was caused by a nonlinear effect on an exchange process of solvent particles. (c) 2006 American Institute of Physics.

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  • Free Energy Landscape Approach to Glass Transition 査読

    Takashi Odagaki, Takashi Yoshidome, Akira Koyama, Akira Yoshimori

    Journal of Non-Crystalline   352   4843 - 4846   2006年8月

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    記述言語:英語   掲載種別:研究論文(国際会議プロシーディングス)  

    DOI: 10.1016/j.jnoncrysol.2006.02.146

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  • Construction of the free energy landscape by the density functional approarch 査読

    Takashi Yoshidome, Akira Yoshimori, Takashi Odagaki

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   75 ( 5 )   2006年5月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:PHYSICAL SOC JAPAN  

    We propose a new method to construct the free energy landscape in the configurational space, where the density functional approach to the thermodynamic function is exploited. In order to demonstrate the validity of the method, we construct the free energy landscape for rearrangement of atoms in an FCC crystal of hard spheres. Analyzing the relaxation process, we deduce two concepts of rearranging region, one is the simultaneously rearranging region (SRR) which is defined by the difference between two adjacent regions. The other is the cooperatively rearranging region (CRR) which is the spheres involved in the saddle configuration between two adjacent regions. The latter region corresponds to the region introduced by Adam and Gibbs. We show that the SRR and the CRR can be determined explicitly from the free energy landscape.

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  • Free energy landscape and CRR of glass-forming substance 査読

    Takashi Yoshidome, Akira Yoshimori, Takashi Odagaki

    FLOW DYNAMICS   832   188 - +   2006年

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    記述言語:英語   掲載種別:研究論文(国際会議プロシーディングス)   出版者・発行元:AMER INST PHYSICS  

    We propose a method to calculate the size of the cooperatively rearranging region (CRR), N-CRR, from the free energy landscape. In the free energy landscape picture, the particles in the CRR correspond to those involved in determinig the saddle point between two adjacent basins. By using this method, we estimate N-CRR of the 3-D random configuration of hard spheres. We also find that the system can transit to the adjacent basin via the lower height of the saddle point by the string motion.

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  • Bandwidth analysis of solvation dynamics in a simple liquid mixture 査読

    M. Sakurai, A. Yoshimori

    Journal of Chemical Physics   122 ( 10 )   2005年3月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    The time-dependent energy distribution of solvation dynamics is studied by molecular dynamics simulations of a Lennard-Jones mixture. We calculate the response functions of the average and the variance which correspond to the spectral peak shift and bandwidth. Our calculation shows that the variance relaxation is slower than that of the average. The result agrees qualitatively with the experimental results. Dividing the obtained response functions into subcomponents caused by each solvent, we find that the relaxation is dominated by that solvent which strongly interacts with the solute. Extracting the redistribution component from the response functions, we find that it causes the slower relaxation of the response function. Thus, we conclude that the difference of the slower relaxations between the average and variance is caused by the redistribution process. © 2005 American Institute of Physics.

    DOI: 10.1063/1.1857480

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  • Microscopic derivation of time-dependent density functional methods 査読

    Akira Yoshimori

    Physical Review E - Statistical, Nonlinear, and Soft Matter Physics   71 ( 3 )   031203   2005年3月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:3 Pt 1  

    Time-dependent density functional methods (TDDFM) are studied from the microscopic viewpoint using projection operator methods in classical liquids. A density field is denned without averaging, so that a time evolution equation of the density field is derived with a random force. The derived equation includes a free energy functional, which is different from that defined in the TDDFM. The projection operator method provides the exact expression of the free energy functional. Another definition of the density field by an average leads to the equation of the TDDFM. In addition, an equation describing fluctuations is also derived. (c)2005 The American Physical Society.

    DOI: 10.1103/PhysRevE.71.031203

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  • Microscopic derivation of time-dependent density functional methods 査読

    A Yoshimori

    PHYSICAL REVIEW E   71 ( 3 )   2005年3月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:AMER PHYSICAL SOC  

    Time-dependent density functional methods (TDDFM) are studied from the microscopic viewpoint using projection operator methods in classical liquids. A density field is defined without averaging, so that a time evolution equation of the density field is derived with a random force. The derived equation includes a free energy functional, which is different from that defined in the TDDFM. The projection operator method provides the exact expression of the free energy functional. Another definition of the density field by an average leads to the equation of the TDDFM. In addition, an equation describing fluctuations is also derived.

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  • A Microscopic Model of Jump Rate Distribution in the Glass Transition 査読

    A. Yoshimori, T. Odagaki

    J. Phys. Soc. Jpn.   74 ( 4 )   1206 - 1213   2005年

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1143/JPSJ.74.1206

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  • Cooling rate dependence of specific heat in systems out of equilibrium 査読

    T. Tao, T. Odagaki, A. Yoshimori

    J. Chem. Phys.   122   044505   2005年

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1063/1.1840488

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  • Selective solvation caused by size effects 査読

    M. Sakurai, A. Yoshimori

    Chemical Physics Letters   371 ( 1-2 )   23 - 28   2003年3月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    A simple binary-solvent model is theoretically employed to study the size-effect on selective solvation. We consider multi-component hard-sphere molecules with solute-solvent attraction. We employ the PY approximation to calculate coordination numbers. The calculated coordination number shows that the solute attracts more large solvent molecules than small solvent molecules at a weak attraction. The solute, however, attracts small solvent molecules at strong attraction. To study the selectivity, we divide the size-effect into the exclude effect and the steric hindrance. Attractive strength increases the steric hindrance of large solvent molecules more than that of the small solvent molecules. © 2003 Elsevier Science B.V. All rights reserved.

    DOI: 10.1016/S0009-2614(03)00182-9

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  • Specific Heat Anomaly at the Glass Transition 査読

    Takashi Odagaki, Takashi Yoshidome, Toshiaki Tao, Akira Yoshimori

    Journal of Chemical Physics   117   10151 - 10155   2002年12月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1063/1.1519237

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  • Specific heat in a nonequilibrium system composed of Einstein oscillators 査読

    Toshiaki Tao, Akira Yoshimori, Takashi Odagaki

    Physical Review E - Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics   66 ( 4 )   5   2002年10月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    In order to understand the behavior of thermodynamic quantities near the glass transition temperature, we put the energy landscape picture and the particle’s jump motion together and calculate the specific heat of a nonequilibrium system. Taking the finite observation time into account, we study the observation time dependence of the specific heat. We assume the Einstein oscillators for the dynamics of each basin in the landscape structure of phase space and calculate the specific heat of a system with 20 basins. For a given observation time, a transition from annealed to quenched system occurs at the temperature when the time scale of jumps exceeds the observation time. The transition occurs at lower temperature and becomes sharper for longer observation time. © 2002 The American Physical Society.

    DOI: 10.1103/PhysRevE.66.041103

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  • Specifie heat in a nonequilibrium system composed of Einstein oscillators 査読

    Toshiaki Tao, Akira Yoshimori, Takashi Odagaki

    Physical Review E - Statistical, Nonlinear, and Soft Matter Physics   66 ( 4 )   041103/5   2002年10月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:4 Pt 1  

    In order to understand the behavior of thermodynamic quantities near the glass transition temperature, we put the energy landscape picture and the particle's jump motion together and calculate the specific heat of a nonequilibrium system. Taking the finite observation time into account, we study the observation time dependence of the specific heat. We assume the Einstein oscillators for the dynamics of each basin in the landscape structure of phase space and calculate the specific heat of a system with 20 basins. For a given observation time, a transition from annealed to quenched system occurs at the temperature when the time scale of jumps exceeds the observation time. The transition occurs at lower temperature and becomes sharper for longer observation time. © 2002 The American Physical Society.

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  • Specific heat in a nonequilibrium system composed of Einstein oscillators 査読

    T Tao, A Yoshimori, T Odagaki

    PHYSICAL REVIEW E   66 ( 4 )   2002年10月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:AMER PHYSICAL SOC  

    In order to understand the behavior of thermodynamic quantities near the glass transition temperature, we put the energy landscape picture and the particle's jump motion together and calculate the specific heat of a nonequilibrium system. Taking the finite observation time into account, we study the observation time dependence of the specific heat. We assume the Einstein oscillators for the dynamics of each basin in the landscape structure of phase space and calculate the specific heat of a system with 20 basins. For a given observation time, a transition from annealed to quenched system occurs at the temperature when the time scale of jumps exceeds the observation time. The transition occurs at lower temperature and becomes sharper for longer observation time.

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  • Spatial mosaic and interfacial dynamics in a Müllerian mimicry system. 査読

    Sasaki A, Kawaguchi I, Yoshimori A

    Theoretical population biology   61 ( 1 )   49 - 71   2002年2月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:1  

    DOI: 10.1006/tpbi.2001.1552

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  • ガラス転移点近傍の比熱の異常について

    小田垣孝, 田尾聡明, 吉森明

    KEK Proceedings   2001-27   1   2002年

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    記述言語:日本語   掲載種別:研究論文(研究会,シンポジウム資料等)  

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  • Specific heat in nonequilibrium systems and glass transition 査読

    T. Odagaki, T. Tao, A. Yoshimori

    J. Non-Cryst. Sol.   307-310   407   2002年

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1016/S0022-3093(02)01501-6

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  • 非平衡系の比熱

    田尾 聡明, 吉森 明, 小田垣 孝

    KEK Proceedings   2001-27   86   2002年

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    記述言語:日本語   掲載種別:研究論文(研究会,シンポジウム資料等)  

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  • Localization transition in the vitrification process 査読

    T. Odagaki, A. Yoshimori

    Physica B   296 ( 1/3 )   174 - 179   2001年

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1016/S0921-4526(00)00796-1

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  • Microscopic derivation of jump rate distribution and the glass transition 査読

    T. Odagaki, A. Yoshimori

    J. Phys.: Condens. Matter   12 ( 29 )   6509 - 6514   2000年

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    DOI: 10.1088/0953-8984/12/29/322

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  • Monte Carlo simulation study on the structure and reaction at metal-electrolyte interface 査読

    N Goto, A Okada, T Kakitani, A Yoshimori, Y Hatano

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   66 ( 6 )   1825 - 1835   1997年6月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:PHYSICAL SOC JAPAN  

    Monte Carlo simulation calculations were made for investigating the structure and the mechanism of the electron transfer reactions at the metal-electrolyte interface. All the particles are assumed to be spherical with the same radii and the metal was treated as a source of the mirror image force. We obtained a result that many electrolyte ions are directly adsorbed to the metal surface in the presence and absence of the external field, indicating that the structure of the interface is non-uniform and a strong alternating local field is produced. Free energy surfaces for the electron transfer reaction are calculated using the simulation data. We found that the distance fluctuation of a reactant from the metal surface makes significant contribution to the free energy surfaces as well as the orientational and positional fluctuations of solvent and electrolyte ions do, and that the distribution of these fluctuations deviate greatly from the Gaussian, bringing about large nonlinear response effects in the relation between the activation free energy and energy gap of the reaction.

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  • Analysis of the excited-state dynamics of 13-trans-locked-bacteriorhodopsin 査読

    R Akiyama, A Yoshimori, T Kakitani, Y Imamoto, Y Shichida, Y Hatano

    JOURNAL OF PHYSICAL CHEMISTRY A   101 ( 4 )   412 - 417   1997年1月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:AMER CHEMICAL SOC  

    Optical absorption spectra of 13-trans-locked-bacteriorhodopsin, which contains a chemically modified retinal chromophore inhibiting photoisomerization, were obtained at five temperatures. Analysis of the excited-state dynamics of the time-correlation function (tcf) of the modified wavepacket was made by the Fourier transform of the optical absorption spectra. Even though the photoisomerization of the chromophore was inhibited, the normalized tcf decayed rapidly until the level of about 10(-6) at 200 fs almost independently of the temperature. The ratio of the tcf between 13-trans-locked-bacteriorhodopsin and native bacteriorhodopsin displayed some oscillations. Its mean value was close to 1 until about 100 fs, and it increased, gradually up to the level of 10(0.5)-10(1) at about 200 fs. Namely, the excited-state dynamics of 13-trans-locked-bacteriorhodopsin appears globally quite similar to that of native bacteriorhodopsin up to about 100 fs, and the difference of them becomes slightly evident after 100 fs up to about 200 fs. Those data suggest that the excited-state dynamics of bacteriorhodopsin is not solely determined by the conformation change of the chromophore but also by another factor such as the movement of the microenvironment of the protein.

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  • Variability in timing and magnitude of spring bloom in the Oyashio region, the western subarctic Pacific off Hokkaido, Japan 査読

    Hiromi Kasai, Hiroaki Saito, Akira Yoshimori, Satoru Taguchi

    Fisheries Oceanography   6 ( 2 )   118 - 129   1997年

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:Blackwell Publishing Ltd  

    The spring bloom of phytoplankton is a well-established, regular, seasonal event in the western subarctic Pacific and is considered one of the most important conditions of massive production of pelagic fishes. A series of 12 cruises was conducted from 1990 to 1992 to examine the timing and magnitude of the spring phytoplankton bloom in the Oyashio region, the western subarctic Pacific off Hokkaido, Japan. An interannual variability in the bloom events was also analysed. On the basis of hydrographical characteristics, the study area was divided into three water masses: the Oyashio Water Mass, the Mixed Water Mass, and the Coastal Water Mass. Spring blooms were observed first in April in the Oyashio and the Coastal Water Masses, and continued to May in 1991 and 1992. However, no bloom was recorded in the Mixed Water Mass. High nutrient supply into the surface mixed layer during winter is likely to be one of the factors supporting an intense spring bloom in the Oyashio Water Mass. A significant positive relationship between log-transformed surface chlorophyll a concentration and maximum density gradient (MDG) within the euphotic layer was obtained in April, indicating the importance of vertical stability of the water column in the initiation of spring blooms in the Oyashio and the Coastal Water Masses. The spring blooms in 1991 were much more extensive and lasted longer than in 1990. It is suggested that meteorological conditions and abundance of grazers were responsible for this interannual difference.

    DOI: 10.1046/j.1365-2419.1997.00034.x

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  • Analysis of the temperature dependence of femtosecond excited state dynamics of bacteriorhodopsin by spin-boson model 査読

    R Akiyama, A Yoshimori, T Kakitani, Y Imamoto, Y Shichida, Y Hatano

    CHEMICAL PHYSICS LETTERS   256 ( 1-2 )   165 - 171   1996年6月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:ELSEVIER SCIENCE BV  

    The spin-boson model was applied to analyze the temperature dependence of excited state dynamics for the cis-trans photoisomerization of the chromophore in bacteriorhodopsin which was obtained by the Fourier transform of the optical absorption spectrum. The results indicate that the model is valid in the short time region less than about 30 fs and that the excited state dynamics in the time region larger than 30 fs is dominated by the non-harmonic slow vibrational motion, which is temperature independent. It is suggested that this specific vibrational motions might reflect the ultrafast cis-trans isomerization of the chromophore as well as conformation change of the protein environment.

    DOI: 10.1016/0009-2614(96)00434-4

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  • Refraction of active waves in reaction-diffusion media 査読

    Hiroyasu Yamada, Chihiro Matsuoka, Akira Yoshimori

    Physics Letters, Section A: General, Atomic and Solid State Physics   210 ( 3 )   189 - 194   1996年1月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:Elsevier  

    The refraction of active waves is analyzed for a stable-metastable reaction-diffusion system consisting of two regions with different diffusion coefficients. The equations governing the evolution of wavefronts are derived by means of an asymptotic perturbation method for boundary layers. These equations describe non-stationary refraction near the steady state regime. It is shown that the dynamics of wavefronts separates into that in the region near the boundary and that far from the boundary.

    DOI: 10.1016/S0375-9601(96)80008-9

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  • Nonlinear effects of solvation dynamics 査読

    Akira Yoshimori

    Studies in Physical and Theoretical Chemistry   83 ( C )   297 - 300   1995年1月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    The nonlinear Smoluchowski-Vlasov equation is calculated to investigate nonlinear effects on solvation dynamics. While a linear response has been assumed for free energy in equilibrium solvent, the equation includes dynamical nonlinear terms. The solvent density function is expanded in terms of spherical harmonics for orientation of solvent molecules, and then only terms for ℓ=0 and 1, and m=0 are taken. The calculated results agree qualitatively with that obtained by many molecular dynamics simulations. In the long-term region, solvent relaxation for a change from a neutral solute to a charged one is slower than that obtained by the linearized equation. Further, in the model, the nonlinear terms lessen effects of acceleration by the translationai diffusion on solvent relaxation. © 1995, Elsevier Ltd. All rights reserved.

    DOI: 10.1016/S0167-6881(06)80794-9

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  • Nonlinear effects of solvation dynamics 査読

    Akira Yoshimori

    Journal of Molecular Liquids   65-66 ( C )   297 - 300   1995年

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    The nonlinear Smoluchowski-Vlasov equation is calculated to investigate nonlinear effects on solvation dynamics. While a linear response has been assumed for free energy in equilibrium solvent, the equation includes dynamical nonlinear terms. The solvent density function is expanded in terms of spherical harmonics for orientation of solvent molecules, and then only terms for ℓ=0 and 1, and m=0 are taken. The calculated results agree qualitatively with that obtained by many molecular dynamics simulations. In the long-term region, solvent relaxation for a change from a neutral solute to a charged one is slower than that obtained by the linearized equation. Further, in the model, the nonlinear terms lessen effects of aceleration by the translational diffusion on solvent relaxation. © 1995.

    DOI: 10.1016/0167-7322(95)00881-6

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  • EFFECTS OF THE DONOR-ACCEPTOR DISTANCE DISTRIBUTION ON THE ENERGY-GAP LAWS OF CHARGE SEPARATION AND CHARGE RECOMBINATION REACTIONS IN POLAR SOLUTIONS 査読

    T KAKITANI, A YOSHIMORI, N MATAGA

    JOURNAL OF PHYSICAL CHEMISTRY   96 ( 13 )   5385 - 5392   1992年6月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:AMER CHEMICAL SOC  

    We have investigated energy pp laws of the intermolecular charge separation (CS) and charge recombination (CR) reactions by considering the distance distribution between donor and acceptor molecules. The experimentally obtained energy gap dependence of the CS reaction rate constant, which shows a large width and flat shape, has been theoretically explained as follows. The sharp increase in the normal region is due to the donor-acceptor molecules in close contact which give the energy pp laws with small widths and are located at small energy gaps. The flat shapes of the top region and the inverted region arc due to the donor-acceptor molecules at large mutual distances which give the energy gap laws with large widths and are located at large energy gaps. The experimentally obtained energy gap law of the CR reaction, which is nearly bell-shaped and located at thc rather large energy gap, cannot be explained by assuming thc same distance distribution as in the CS reaction. A narrow distance distribution of the geminate radical ion pair was necessary for the satisfactory interpretation of the energy gap law of thc CR reaction. It was also shown that the energy gap law of the CR reaction can be reproduced rather well by considering a dynamical process of relaxation of the initial distance distribution of the geminate radical ion pair which is produced by the photoinduced CS reaction.

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  • MONTE-CARLO SIMULATION STUDY ON ENERGY-GAP DEPENDENCE OF ELECTRON-TRANSFER REACTIONS IN POLAR SOLUTION - EFFECT OF ELECTRONIC POLARIZABILITY OF SOLVENT 査読

    Y ENOMOTO, T KAKITANI, A YOSHIMORI, Y HATANO

    CHEMICAL PHYSICS LETTERS   186 ( 4-5 )   366 - 371   1991年11月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:ELSEVIER SCIENCE BV  

    We conducted Monte Carlo simulations of polar solutions by explicitly treating the effect of electronic polarizability of solvent molecules. Based on these data, we calculated the energy-gap dependence of electron-transfer rates. It was found that a considerable asymmetry of the energy-gap dependence of the charge-separation rate is brought about by the electronic polarizability. It was also found that the inverted region of the charge-recombination reaction shifts considerably to the smaller energy gap from that of the charge-separation reaction, due to the non-linearity of solvent polarization.

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  • Monte carlo simulation study of free energy curves for electron transfer reactions in polar solutions by considering the electronic polarizability 査読

    Yasuyo Hatano, Toshiaki Kakitani, Yoshitaka Enomoto, Akira Yoshimori

    Molecular Simulation   6 ( 4-6 )   191 - 198   1991年5月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)  

    We have conducted Monte Carlo simulations of polar solutions with a spherical hard core model by properly taking into account the electronic polarizability of solvent molecules. We have calculated the free energy curve as a function of the reaction coordinate of electron transfer reactions in cases where the reactant is neutral and charged. From the analysis of the free energy curvature ratio between the two cases, we have found that the electronic polarizability contributes to enhance the nonlinear response of solvent polarizations and that this enhancement is greatly strengthened if the translational motion of solvent molecules is frozen. © 1991, Taylor &amp
    Francis Group, LLC. All rights reserved.

    DOI: 10.1080/08927029108022428

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  • MONTE-CARLO SIMULATION STUDY ON REORGANIZATION ENERGY OF ELECTRON-TRANSFER REACTIONS IN POLAR SOLUTION 査読

    Y ENOMOTO, T KAKITANI, A YOSHIMORI, Y HATANO, M SAITO

    CHEMICAL PHYSICS LETTERS   178 ( 2-3 )   235 - 240   1991年3月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:ELSEVIER SCIENCE BV  

    The reorganization energy of electron-transfer reactions as a function of the distance between donor and acceptor molecules is calculated by Monte Carlo simulation. It is found that the reorganization energy of charge-separation reactions is appreciably different from that of charge-recombination reactions. The average of these values agrees very well with the value obtained by a mean-spherical-approximation theory.

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  • THEORETICAL-ANALYSIS OF ENERGY-GAP LAWS OF ELECTRON-TRANSFER REACTIONS - DISTRIBUTION EFFECT OF DONOR-ACCEPTOR DISTANCE 査読

    T KAKITANI, A YOSHIMORI, N MATAGA

    ADVANCES IN CHEMISTRY SERIES   ( 228 )   45 - 69   1991年

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:AMER CHEMICAL SOC  

    The electron-transfer rate as a function of the free energy gap (energy-gap law) was formulated by including the solvent nonlinear response effect and averaging over the distribution of donor-acceptor distances. Using the same parameter values, we fit the theoretical energy-gap laws to three independent experimental measurements: the photoinduced charge-separation (CS) rate as measured from fluorescence quenching in the stationary state, the actual photoinduced charge-separation rate as obtained from analysis of the transient effect in the fluorescence decay curve, and the charge-recombination (CR) rate of the geminate radical-ion pair. The different energy-gap laws among those reactions can be reproduced reasonably well by adopting different distributions of the donor-acceptor distance: that of the CS reaction covering those over various distances and more specified ones corresponding to the contact ion-pair (CIP) and solvent-separated ion-pair (SSIP) models for the CR reaction. The nonlinear effect in those homogeneous reactions is small when the CIP model applies and appreciable when the SSIP model applies.

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  • THEORETICAL-ANALYSIS OF ENERGY-GAP LAWS OF ELECTRON-TRANSFER REACTIONS - DISTRIBUTION EFFECT OF DONOR-ACCEPTOR DISTANCE 査読

    T KAKITANI, A YOSHIMORI, N MATAGA

    ELECTRON TRANSFER IN INORGANIC, ORGANIC, AND BIOLOGICAL SYSTEMS   228   45 - 69   1991年

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    記述言語:英語   掲載種別:研究論文(国際会議プロシーディングス)   出版者・発行元:AMER CHEMICAL SOC  

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  • THEORETICAL-STUDY OF DIELECTRIC SATURATION IN MOLECULAR SOLUTIONS BY THE MONTE-CARLO SIMULATION 査読

    Y HATANO, T KAKITANI, A YOSHIMORI, M SAITO, N MATAGA

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   59 ( 3 )   1104 - 1116   1990年3月

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    記述言語:英語   掲載種別:研究論文(学術雑誌)   出版者・発行元:PHYSICAL SOCIETY JAPAN KIKAI-SHINKO BUILDING  

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書籍等出版物

  • 液体・溶液の動的性質に関する統計力学的研究

    吉森 明

    [九州大学]  2003年 

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MISC

  • Diffusion coefficient of a large particle calculated by radial distribution functions in hard-sphere systems

    Y. Nakamura, A. Yoshimori, S. Arai, M. Kinoshita, R. Akiyama

    The 12th Mini-Symposium on Liquids (MSL2018)   2018年6月

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  • Radial distribution functions for hard sphere fluid calculated by MC and by an integral equation theory with a bridge function

    Y. Nakamura, S. Arai, A. Yoshimori, M. Kinoshita, R. Akiyama

    The 12th Mini-Symposium on Liquids (MSL2018)   2018年6月

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  • A solvent effect on insertion path of a solute particle into a cylindrical vessel

    R. Hara, K. Amano, M. Kinoshita, A. Yoshimori

    6-th Mini-Symposium on Liquid,Kyushu University, Hakozaki Campus,2012.6.23   2012年

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    記述言語:英語  

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  • New conditions for validity of the centroid molecular dynamics and ring polymer molecular dynamics

    Akira Yoshimori

    JOURNAL OF CHEMICAL PHYSICS   128 ( 23 )   234105   2008年6月

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    記述言語:英語   出版者・発行元:AMER INST PHYSICS  

    Validity of the centroid molecular dynamics (CMD) and ring polymer molecular dynamics (RPMD) in quantum liquids is studied on an assumption that momenta of liquid particles relax fast. The projection operator method allows one to derive the generalized Langevin equation including a memory effect for the full-quantum canonical (Kubo-transformed) correlation function. Similar equations for the CMD and RPMD correlation functions can be derived too. The comparison of these equations leads to conditions under which the RPMD and CMD correlation functions agree approximately with the full-quantum canonical correlation function. The condition for the RPMD is that the memory effects of the full-quantum and RPMD equations vanish quickly with the same time constants. The CMD correlation function requires additional conditions concerning static correlation. (C) 2008 American Institute of Physics.

    DOI: 10.1063/1.2939480

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  • Time dependent density functional methods and their application to chemical physics

    Akira Yoshimori

    Journal of Theoretical and Computational Chemistry   3 ( 1 )   117 - 143   2004年3月

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    記述言語:英語   掲載種別:書評論文,書評,文献紹介等  

    This article reviews microscopic development of time dependent functional method and its application to chemical physics. It begins with the formulation of density functional theory. The time dependent extension is discussed after the equilibrium formulation. Its application is explained by solvation dynamics. In addition, it reviews studies of nonlinear effects on polar liquids and simple mixtures.

    DOI: 10.1142/S0219633604000878

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  • On the specific heat anomaly near the glass transition

    T. Odagaki, T. Tao, A. Yoshimori

    KEK Proceedings   2001-27   1   2002年

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  • Specific heat in non-equilibrium systems

    T. Tao, A. Yoshimori, T. Odagaki

    KEK Proceedings   2001-27   86   2002年

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  • Nonlinear distribution dynamics of solvation

    A Yoshimori

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   70 ( 6 )   1833 - 1841   2001年6月

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    記述言語:英語   出版者・発行元:PHYSICAL SOC JAPAN  

    Dynamics of distributions in a solvation process is studied using the Smoluchowski equation. Time evolution of distributions is calculated on a two-dimensional nonlinear free energy surface. The number density of solvent molecules is considered as well as the polarization density. The calculations show that widths of the distribution relax more slowly than peak shifts for slow relaxation of the number density. The result agrees qualitatively with that obtained by time-resolved fluorescence spectroscopy.

    DOI: 10.1143/JPSJ.70.1833

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  • A time dependent density functional method for the interaction site model

    A Yoshimori

    JOURNAL OF MOLECULAR LIQUIDS   90 ( 1-3 )   29 - 33   2001年2月

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    記述言語:英語   出版者・発行元:ELSEVIER SCIENCE BV  

    A new method is developed to study nonlinear dynamics of molecular liquids. It is a time dependent density functional method for the interaction site model. The nonlinear Langevin theory provides the formulation of the method. An approximation is introduced to calculate the reversible term. (C) 2001 Elsevier Science B.V. All rights reserved.

    DOI: 10.1016/S0167-7322(00)00177-X

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  • Nonlinear Langevin equations and the time dependent density functional method

    A Yoshimori

    PHYSICAL REVIEW E   59 ( 6 )   6535 - 6540   1999年6月

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    記述言語:英語   出版者・発行元:AMERICAN PHYSICAL SOC  

    To study the time dependent density functional method (TDDFM), two streaming velocity (reversible) terms are reformulated in the nonlinear Langevin equation. Mori's [Prog. Theor. Phys. 33, 423 (1965)] projection operator method shows a variety of nonlinear Langevin equations. This is because the equations depend on the choice of phase space functions employed in the projection. If phase space functions include particular functions, however, the streaming velocity term has an invariable form. The form is independent of the choice of other phase space functions. Since the invariable streaming velocity term does not introduce the TDDFM, the second viewpoint is presented. In this, the linearization of the streaming velocity term agrees with the frequency term in the linear Langevin equation. Since only the second streaming velocity term introduces the TDDFM, one needs to be cautious in the derivation of the TDDFM. [S1063-651X(99)10506-3].

    DOI: 10.1103/PhysRevE.59.6535

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  • Comparisons of semiclassical approximations by expansion in Planck's constant

    A Yoshimori

    JOURNAL OF CHEMICAL PHYSICS   109 ( 20 )   8790 - 8800   1998年11月

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    記述言語:英語   出版者・発行元:AMER INST PHYSICS  

    Fermi's golden rule is expanded in Planck's constant to study quantum effects of nuclear baths on transitions between electronic states. For six approximations, the second-order expansion of the transition rates is compared with the exact expansion. The comparison provides the conditions for agreement between the exact and approximate rate constants in the second order. Two of the conditions show that the change in electronic states of the solute does not affect solvent structure much. The other concerns linearity of the reaction coordinate. Besides the comparison of analytical expressions, the expansion of approximations is numerically compared, using a simple model. Most approximations show similar values for a parameter set. The values approximate the value obtained by quantum molecular simulations. (C) 1998 American Institute of Physics. [S0021-9606(98)00844-7].

    DOI: 10.1063/1.477549

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  • Theory of ion solvation dynamics in mixed dipolar solvents

    A Yoshimori, TJF Day, GN Patey

    JOURNAL OF CHEMICAL PHYSICS   109 ( 8 )   3222 - 3231   1998年8月

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    記述言語:英語   出版者・発行元:AMER INST PHYSICS  

    Time dependent density functional theory in its "extended linear" or "surrogate" form is used to investigate the dynamics of selective ion solvation in binary dipolar solvents. It is shown that simple analytical approximations that trap the basic physics of the solvation process can be obtained. In particular, it is found that the relaxation of:the solvent number densities about a charged solute is governed by two distinct modes clearly associated with electrostriction and redistribution processes. This is consistent with the physical picture suggested by molecular dynamics (MD) simulations. The solvent polarization relaxation is also dominated by two modes associated with the-two rotational diffusion constants of the binary solvent. In addition to the analytical approximations, full numerical solutions of the extended linear theory are obtained and the dependence of the relaxation on solvent density and solute charge is discussed. Detailed comparisons of the theory with MD simulations for a closely related model indicate that the theory is qualitatively correct, but quantitatively poor generally predicting relaxation rates which are too fast. This is due mainly to the neglect of inertial or non-Markovian effects in the theoretical approach. (C) 1998 American Institute of Physics. [S0021-9606(98)50132-8]

    DOI: 10.1063/1.476912

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  • Mathematical models of population dynamics of the kelp Laminaria religiosa, with emphasis on temperature dependence

    A Yoshimori, T Kono, H Iizumi

    FISHERIES OCEANOGRAPHY   7 ( 2 )   136 - 146   1998年6月

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    記述言語:英語   出版者・発行元:BLACKWELL SCIENCE LTD  

    Theoretical and numerical models were developed to investigate the effects of water temperature on the population dynamics of the kelp, Laminaria religiosa. The models describe seasonal changes in the biomass of kelp by calculation of growth and grazing rates of sea urchins, Strongylocentrotus nudus. Using the theoretical model, conditions were obtained to satisfy the statistical analysis of a relationship between water temperature and kelp harvests from a fishery census. The conditions require the negative second derivative Of the growth rate with respect to temperatures, or the positive second derivative of the grazing rate. By using the numerical model, harvests of kelp were calculated for a change in water temperature over a given period. The period of a temperature change giving the maximum effects an the harvest was determined primarily by temperature dependence on the growth rate. Grazing by sea urchins had large effects on the harvest of kelp. A value of 10(4) was obtained for a ratio between harvests at the higher and the lower temperatures differing by +/- 1 degrees C.

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  • An investigation of dynamical density functional theory for solvation in simple mixtures

    A Yoshimori, TJF Day, GN Patey

    JOURNAL OF CHEMICAL PHYSICS   108 ( 15 )   6378 - 6386   1998年4月

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    記述言語:英語   出版者・発行元:AMER INST PHYSICS  

    Linear and nonlinear versions of time dependent density functional theory are solved for a single solute particle in a simple binary solvent. All particles interact with Lennard-Jones potentials. The theoretical results are compared with molecular dynamics calculations. It is shown that the nonlinear theory is necessary in order to obtain a good quantitative description of selective solvation dynamics. The linear theory is only of qualitative value. Also, attention is drawn to a previously little appreciated problem which arises when one attempts to compare time dependent density functional theory with computer simulation or experimental results. The difficulty involves matching the theoretical and absolute time scales and is discussed in detail in this paper. (C) 1998 American Institute of Physics. [S0021-9606(98)50615-0].

    DOI: 10.1063/1.476044

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  • Non-linear quantum effects on electron transfer reactions

    A. Yoshimori

    Journal of Electroanalytical Chemistry   438 ( 1-2 )   21 - 26   1997年11月

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    記述言語:英語   出版者・発行元:Elsevier  

    To study nuclear quantum effects on electron transfer reactions, the non-adiabatic rate constant is expanded in terms of Planck's constant. The expansion to the second order reproduces well the quantum correction in the activation free energy for a quantum Monte Carlo simulation of water. In addition, the spin-boson model is discussed using the expansion. The validity of the rate constant given by the spin-boson model is investigated in non-linear systems. Conditions for obtaining exact values of the rate constant are established in the second order of Planck's constant. In liquids, the conditions are satisfied if the one-body distribution function does not change during the electron transfer reaction. © 1997 Elsevier Science S.A.

    DOI: 10.1016/S0022-0728(96)04997-2

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  • Nonlinear effects of number density of solvent molecules on solvation dynamics

    A Yoshimori

    JOURNAL OF CHEMICAL PHYSICS   105 ( 14 )   5971 - 5978   1996年10月

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    記述言語:英語   出版者・発行元:AMER INST PHYSICS  

    For the number density of solvent molecules, nonlinear effects on solvation dynamics are studied using the dynamical density functional method. The present method includes nonlinear coupling between the number density and a polarization field only in the free energy functional. By means of the nonlinear free energy functional, nonlinear differential-integral equations are developed for the polarization field and number density. Numerical calculations show that solvent molecules relax more slowly around an ion than around a neutral solute. This result agrees qualitatively with nonlinear effects observed in many molecular dynamics simulations. In addition, the nonlinear dynamics of hydrogen bonds can be understood, by considering the slow relaxation of the number density of solvent molecules. (C) 1996 American Institute of Physics.

    DOI: 10.1063/1.472454

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  • Nonlinear terms due to many-particle correlation in the density functional theory

    A Yoshimori

    JOURNAL OF CHEMICAL PHYSICS   104 ( 23 )   9586 - 9592   1996年6月

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    記述言語:英語   出版者・発行元:AMER INST PHYSICS  

    A method of calculating nonlinear terms in free energy is studied for the density functional theory of a molecular system with orientational freedoms. In the method, a free energy functional is expanded into Taylor series of density fields, and then the coefficients are calculated from the cumulant expansion. Using the method, expansion coefficients of third and forth orders are explicitly derived by the three-point and four-point coefficients of the cumulant expansion. For the third-order coefficient, two approximations are compared by calculations of the triplet direct correlation function. The approximation obtained by expansion in terms of pair correlation functions gives abrupt changes in the triplet direct correlation function. The simplified Kirkwood superposition approximation gives slow changes in the function, though its value should be scaled down by a small parameter. (C) 1996 American Institute of Physics.

    DOI: 10.1063/1.471700

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  • EFFECTS OF DIFFUSION ON GEMINATE CHARGE RECOMBINATION

    A YOSHIMORI, K WATANABE, T KAKITANI

    CHEMICAL PHYSICS   201 ( 1 )   35 - 46   1995年12月

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    記述言語:英語   出版者・発行元:ELSEVIER SCIENCE BV  

    Diffusion effects on geminate charge recombination are investigated for intermolecular electron transfer system. Analytical and numerical calculations are presented for reaction-diffusion equations. In some limiting cases of the equations, a condition is established where the population of geminate ion pairs decreases exponentially by charge recombination. This condition is that the ion pairs are produced inside the zone of recombination and charge recombination takes place before ion pairs diffuse into separated ions. Numerical calculations are made in realistic cases where reorganization energy in the expression of the rate constant depends on the reactant distance. As a result, we found that the population of ion pairs has both components of exponential decrease and a root inverse tail (t(-1/2)). The component of exponential decrease is large when the recombination rate is fast.

    DOI: 10.1016/0301-0104(95)00305-3

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  • Modeling of spring bloom in the western subarctic Pacific (off Japan) with observed vertical density structure

    A. Yoshimori, J. Ishizaka, T. Kono, H. Kasai, H. Saito, M. J. Kishi, S. Taguchi

    Journal of Oceanography   51 ( 4 )   471 - 488   1995年7月

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    記述言語:英語   出版者・発行元:Kluwer Academic Publishers  

    Effects of vertical stability on spring blooms of phytoplankton were investigated for the western subarctic Pacific ocean using a one-dimensional (depth) ecosystem model. In the model, vertical stability was expressed by diffusion constants calculated from observed density distribution. Dynamics of phytoplankton in blooms was calculated by the model using the vertical diffusion. Then, the calculated results were compared with the Coastal Zone Color Scanner (CZCS) data. The comparison shows that the shallow surface mixed layer causes early start days of spring blooms at inshore (northern) stations. In addition, spring blooms continue long at inshore (northern) stations since a water column has weak stability. This is because weak stability of a water column causes large nutrient supply from a deep layer and large diffusive transport of phytoplankton biomass from the subsurface maximum. © 1995 Journal of the Oceanographic Society of Japan.

    DOI: 10.1007/BF02286393

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  • NONLINEAR QUANTUM EFFECTS ON ELECTRON-TRANSFER REACTIONS

    A YOSHIMORI

    CHEMICAL PHYSICS LETTERS   235 ( 3-4 )   303 - 308   1995年3月

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    記述言語:英語   出版者・発行元:ELSEVIER SCIENCE BV  

    An approximate expression is developed for a nonadiabatic electron transfer rate to estimate quantum effects of nuclear rearrangements. The time-dependent formula for Fermi's golden rule is expanded by Plank's constant to the second order, using the Wigner transformation. The method of ($) over bar h-expansion is applicable to systems with nonlinear potentials or many degrees of freedom. Using a continuum approximation, from the expansion, a rate expression is obtained, including sizes of reactants and a distance between reactants explicitly. The ratio of the obtained rate to the classical rate agrees well with a ratio by a quantum Monte Carlo simulation.

    DOI: 10.1016/0009-2614(95)00109-H

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  • SYMMETRY OF A FREE-ENERGY CURVE IN POLAR SOLUTION

    A YOSHIMORI

    CHEMICAL PHYSICS LETTERS   225 ( 4-6 )   494 - 498   1994年8月

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    記述言語:英語   出版者・発行元:ELSEVIER SCIENCE BV  

    Two kinds of symmetry causing a symmetric shape of the free energy curve are presented in a Hamiltonian of a neutral reactant state for Polar solution. They are the symmetry for inversion of solvent molecules and a reactant molecule. In addition, the deviation from the symmetry is formulated using a perturbation method. The antisymmetric part of the free energy curve is expressed by the symmetric part using a thermal average of the deviation in the Hamiltonian and the reaction coordinate.

    DOI: 10.1016/0009-2614(94)87117-5

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  • EFFECTS OF INTERACTION BETWEEN 2 WARM-CORE RINGS ON PHYTOPLANKTON DISTRIBUTION

    A YOSHIMORI, MJ KISHI

    DEEP-SEA RESEARCH PART I-OCEANOGRAPHIC RESEARCH PAPERS   41 ( 7 )   1039 - 1052   1994年7月

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    記述言語:英語   出版者・発行元:PERGAMON-ELSEVIER SCIENCE LTD  

    A modeling study was conducted to investigate the effects of interaction between two warm-core rings on the phytoplankton distribution. Using a quasi-geostrophic reduced-gravity model, the interaction between two vortices was calculated to reproduce the partial vortex merger between two warm-core rings, 86B and OR. On the calculated flow field, the three-dimensional model of plankton dynamics generated high phytoplankton biomass at the edge of the merged vortex. In the model, phytoplankton grew due to nutrient transport into the euphotic zone by upward motion of water caused by meanders of the current followed by the partial vortex merger. Further, the model reproduced the horizontal distribution of phytoplankton observed in 86B.

    DOI: 10.1016/0967-0637(94)90017-5

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  • HORIZONTAL DIVERGENCE CAUSED BY MEANDERS OF A THIN JET

    A YOSHIMORI

    JOURNAL OF PHYSICAL OCEANOGRAPHY   24 ( 2 )   345 - 352   1994年2月

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    記述言語:英語   出版者・発行元:AMER METEOROLOGICAL SOC  

    To study horizontal divergence, the thin jet model is applied to meanders of a continuous potential vorticity front in a 1 1/2-layer (divergent barotropic) model. The distributions of the depth of the layer and the velocity component normal to the front are calculated on a coordinate system along the front. The distributions of the horizontal divergence are also investigated for some values of the Rossby number. In the model, divergence appears on the front from the cyclonic curve to the anticyclonic curve, and convergence appears on the front from the anticyclonic curve to the cyclonic curve. Further, a large Rossby number is found to cause an asymmetrical distribution of the horizontal divergence. The calculated values of the divergence are compared with the observational data.

    DOI: 10.1175/1520-0485(1994)024<0345:HDCBMO>2.0.CO;2

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  • Rossby number dependence on meander dynamics of a potential vorticity front

    Akira Yoshimori

    Journal of Oceanography   49 ( 5 )   521 - 533   1993年9月

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    記述言語:英語   出版者・発行元:Kluwer Academic Publishers  

    Semi-geostrophic dynamics of jets are studied using a potential vorticity front in an equivalent barotropic model. Meandering processes of the front are examined in the thin-jet limit on a β-plane by a curvilinear coordinate system. For calculated along-front velocity fields, asymmetrical profiles are caused by meandering. This asymmetry of the velocity profile is enhanced as the Rossby number becomes large. Using the along-front velocity fields, the normal velocity of front is expressed so that the Rossby number is explicitly included. This expression can be rewritten in the form of the mKdV equation. © 1993 Journal of the Oceanographic Society of Japan.

    DOI: 10.1007/BF02237459

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  • ENERGY-GAP DEPENDENCE OF THE SOLVENT DYNAMICS EFFECT ON ELECTRON-TRANSFER RATES IN NONLINEAR RESPONSE SYSTEMS

    A YOSHIMORI, T KAKITANI

    JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN   61 ( 7 )   2577 - 2592   1992年7月

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    記述言語:英語   出版者・発行元:PHYSICAL SOCIETY JAPAN  

    Energy gap dependences of solvent dynamics effects on the electron transfer rate in polar solutions are investigated by solving the diffusion-reaction equation. New points in this study are that (1) we treat non-linear response systems where the translational motion couples non-linearly with the rotational motion and (2) we investigate systematically the energy gap dependence of the solvent dynamics effect for the charge separation (CS) and charge recombination (CR) reactions. The non-linear free energy functions are characterized, based on the Monte Carlo simulation data for model systems where solvent translational positions are either allowed to move or fixed. The calculated results are that so far as the non-linear coupling is substantial, the energy gap law of the CS reaction is little affected by the solvent dynamics, while that of the CR reaction is greatly modified.

    DOI: 10.1143/JPSJ.61.2577

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  • NONLINEAR EFFECTS ON SOLVATION DYNAMICS

    A YOSHIMORI

    CHEMICAL PHYSICS LETTERS   184 ( 1-3 )   76 - 80   1991年9月

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    記述言語:英語   出版者・発行元:ELSEVIER SCIENCE BV  

    We study the non-linear effects on the dynamical process of the solvation in a polar solvent. On the basis of the non-linear generalized Smoluchowski equation with the linear-response free energy, we calculate the time dependence of the solvent-solute interaction. It is shown that the solvation process becomes slow in the long-time region where the non-linear coupling between the dynamics of the solvent number density and the orientational relaxation is significant.

    DOI: 10.1016/0009-2614(91)87166-9

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  • THEORETICAL-STUDY OF THE FREE-ENERGY CURVE AS A FUNCTION OF REACTION COORDINATE OF ELECTRON-TRANSFER BY THE CUMULANT EXPANSION METHOD

    A YOSHIMORI, T KAKITANI

    JOURNAL OF CHEMICAL PHYSICS   93 ( 7 )   5140 - 5146   1990年10月

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    記述言語:英語   出版者・発行元:AMER INST PHYSICS  

    DOI: 10.1063/1.458651

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  • SHAPES OF THE ELECTRON-TRANSFER RATE VS ENERGY-GAP RELATIONS IN POLAR SOLUTIONS

    A YOSHIMORI, T KAKITANI, Y ENOMOTO

    JOURNAL OF PHYSICAL CHEMISTRY   93 ( 26 )   8316 - 8323   1989年12月

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    記述言語:英語   出版者・発行元:AMER CHEMICAL SOC  

    DOI: 10.1021/j100363a009

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  • TRANSFER-COEFFICIENT IN ELECTROCHEMICAL REACTIONS

    A YOSHIMORI, T KAKITANI, N MATAGA

    JOURNAL OF PHYSICAL CHEMISTRY   93 ( 9 )   3694 - 3702   1989年5月

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    記述言語:英語   出版者・発行元:AMER CHEMICAL SOC  

    DOI: 10.1021/j100346a064

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Works(作品等)

  • Interfacial Dynamics in M(]E88DB[)llerian Mimicry System

    2000年

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  • ちょうの生息域の境界のダイナミックス

    2000年

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  • くり込み群を使ったKuramoto-Sivansky方程式の導出

    1999年

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  • Derivation of the Kuramoto-Sivansky Equation

    1999年

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  • 溶媒和ダイナミックスの研究

    1996年
    -
    1997年

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  • Study of Solvation Dynamics

    1996年
    -
    1997年

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共同研究・競争的資金等の研究

  • 生命現象に対する水分子の動的効果

    2013年 - 2015年

    科学研究費基盤研究(C) 

    吉森 明

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    担当区分:研究代表者  資金種別:競争的資金

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  • 溶質分子が作り出す水の状態変化と水からの反作用

    2009年 - 2012年

    科学研究費新学術領域研究 (計画研究) 「水を主役としたATPエネルギー変換」 

    吉森 明

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    担当区分:研究代表者  資金種別:競争的資金

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  • 大きな疎水性物質の拡散

    2009年 - 2011年

    科学研究費基盤研究(C) 

    吉森 明

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    担当区分:研究代表者  資金種別:競争的資金

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  • イオン液体の統計力学

    2006年 - 2008年

    科学研究費基盤研究(C) 

    吉森 明

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    担当区分:研究代表者  資金種別:競争的資金

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  • 動的密度汎関数法の研究

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    資金種別:競争的資金

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  • Theoretical study of electron transfer reactionsin solution.

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    資金種別:競争的資金

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  • Theoretical study of solvation dynamics

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    資金種別:競争的資金

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  • Study of time dependent density functional methods

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    資金種別:競争的資金

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  • 溶液中の電子移動反応の理論的研究

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    資金種別:競争的資金

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  • 溶媒和ダイナミックスの理論的研究

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担当経験のある授業科目

  • 物理学特論III

    2021年
    -
    現在
    機関名:新潟大学

  • 現代物理学セミナーB

    2020年
    -
    現在
    機関名:新潟大学

  • 物理学への招待B

    2020年
    -
    現在
    機関名:新潟大学

  • 現代物理学セミナーA

    2020年
    -
    現在
    機関名:新潟大学

  • 先端科学技術総論

    2020年
    -
    現在
    機関名:新潟大学

  • 統計力学IIIA

    2017年
    -
    現在
    機関名:新潟大学

  • 統計力学IIIB

    2017年
    -
    現在
    機関名:新潟大学

  • 波動とフーリエ解析

    2017年
    -
    現在
    機関名:新潟大学

  • 理学スタディ・スキルズ

    2017年
    -
    2019年
    機関名:新潟大学

  • 物質の世界

    2017年
    -
    2018年
    機関名:新潟大学

  • 自然科学総論Ⅰ

    2017年
    機関名:新潟大学

  • 統計物理学Ⅰ

    2016年
    -
    現在
    機関名:新潟大学

  • 物性物理学I

    2016年
    -
    2017年
    機関名:新潟大学

  • 現代物理学への招待(物理学学習法)

    2016年
    機関名:新潟大学

  • 統計力学演習I

    2016年
    機関名:新潟大学

  • 不規則系物理学Ⅰ

    2015年
    -
    2017年
    機関名:新潟大学

  • 統計力学演習II

    2015年
    -
    2016年
    機関名:新潟大学

  • 振動・波動

    2015年
    -
    2016年
    機関名:新潟大学

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