1997 Fiscal Year Final Research Report Summary
Dynamic Density-functional-theory approach to Molecular Liquids
| Project/Area Number |
08650077
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (C)
|
| Allocation Type | Single-year Grants |
|---|
| Section | 一般 |
|---|
| Research Field |
Engineering fundamentals
|
|---|
| Research Institution | KYOTO UNIVERSITY |
|---|
Principal Investigator |
MUNAKATA Toyonori Kyoto University, Applied Mathematics and Physics, Professor, 工学研究科, 教授 (40026357)
|
|---|
| Project Period (FY) |
1996 – 1997
|
| Keywords | density-functional / molecular liquids / conformation / viscosity / Monte-Carlo method / entropy and its production |
|---|
| Research Abstract |
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.
|
