Dynamic Density-functional-theory approach to Molecular Liquids

分子液体的动态密度泛函理论方法

• 批准号: 08650077
• 负责人: MUNAKATA Toyonori
• 金额: $ 1.22万
• 依托单位: KYOTO UNIVERSITY
• 依托单位国家: 日本
• 项目类别: Grant-in-Aid for Scientific Research (C)
• 财政年份: 1996
• 资助国家: 日本
• 起止时间: 1996 至 1997
• 项目状态: 已结题
• 来源: https://kaken.nii.ac.jp/grant/KAKENHI-PROJECT-08650077/
• 关键词: density-functional; molecular liquids; conformation; viscosity; Monte-Carlo method; entropy and its production; モンテカルロシミュレーション

1.Development of a general theory of dynamic density functional.Dynamic density functional theory is generalized so that it could be applied to study non-simple molecular liquids and polymer.2.Thermal expansion and conformation of molecular liquids.By combining the interaction-site model and the density functional theory, we could develop a theory to study thermal expansion and conformation.3.Solvent effects on polymer conformation.With use of the density functional theory we investigate polymer conformation with important solvent effects fully taken into account.4.Application and development of new Monte-Carlo schemes.To study properties of complex liquids it is often necessary to perform detailed numerical experiments and here the Monte-Carlo method plays very important roles. We consider and present some adaptive Monte-Carlo scheme.5.Entropy and entropy production in simple stochastic models.From our interest in glass transition and other non-equilibrium phenomena, we consider entropy and its production rate based on simple models.

1.动态密度泛函一般理论的发展。对动态密度泛函理论进行了推广，使其可以应用于研究非简单分子液体和聚合物。分子液体的热膨胀和构象。将相互作用场模型与密度泛函理论相结合，可以建立一种研究热膨胀和构象的理论。溶剂对聚合物构象的影响。利用密度泛函理论，我们研究了充分考虑重要溶剂效应的聚合物构象。蒙特卡罗新方案的应用与发展。为了研究复杂液体的性质，往往需要进行详细的数值实验，而蒙特卡罗方法在这里起着非常重要的作用。我们考虑并提出了一些自适应蒙特卡罗方案。简单随机模型中的熵和熵产。从我们对玻璃化转变和其他非平衡现象的兴趣出发，我们考虑了基于简单模型的熵及其产生速率。

项目成果

宗像 豊哲: "Entropy and Entropy Production in Simple Stochastic models" Phys.Rev.E (to be published). 57. (1998)

Toyotoshi Munakata：“简单随机模型中的熵和熵产生”Phys.Rev.E（待出版）。

高橋 卓爾: "Solvent Effects on Polymer Conformation" Phys.Rev.E. 56. 4344-4350 (1997)

Takuji Takahashi：“溶剂对聚合物构象的影响”Phys.Rev.E 56. 4344-4350 (1997)

宗像豊哲: "Statistical mechanics of deformabel molecular liquids" Phys.Rev.E. 54. 3687-3692 (1996)

Toyotoshi Munakata：“可变形分子液体的统计力学”Phys.Rev.E 54. 3687-3692 (1996)

S.Hoshida: "Shear-induced distortion of intramolecular and intermolecular correlations in liquids." Phys.Rev.E54. 1763-1769 (1996)

S.Hoshida：“剪切引起的液体中分子内和分子间相关性的扭曲。”

T.Munakata: "Adaptation and linear-response theory." Phys.Rev.E54. 4394-4398 (1996)

T.Munakata：“适应和线性响应理论。”