Dynamic Density-functional-theory approach to Molecular Liquids

1.发展了动态密度泛函理论的一般理论.将动态密度泛函理论推广到非简单分子液体和聚合物的研究中. 2.分子液体的热膨胀和构象.将相互作用位模型与密度泛函理论相结合，3.溶剂对聚合物构象的影响利用密度泛函理论研究了聚合物的热膨胀和构象4.新的蒙特-卡罗方法的应用和发展为了研究复杂液体的性质，经常需要进行详细的数值实验，而蒙特-卡罗方法在这方面起着非常重要的作用。5.简单随机模型中的熵和熵产生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率。

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.