A Self-Consistent Theory for the Inter-and Intramolecuiar Correlation Functions of a Hard-Sphere-Yukawa-Chain Fluids |
| |
作者姓名: | 于养信 吴建中 尤峰崎 高光华 |
| |
作者单位: | [1]StateKeyLaboratoryofChemicalEngineering,DepartmentofChemicalEngineering,TsinghuaUniversity,Beijing100084 [2]DepartmentofChemicalandEnvironmentalEngineering,UniversityofCalilbrnia,l~iverside,California92521-0425,USA |
| |
摘 要: | An extended test-particle method is used to predict the inter- and intramolecular correlation functions of freely jointed hard-sphere-Yukawa-chain fluids by calculating the segmental density distributions around a fixed segment. The underlying density functional theory for chain fluids is based on a modified fundamental measure theory for the hard-sphere repulsive and a mean-field approximation for attraction between different segments. The calculated intra- and inter-molecular distribution functions agree well with the results from Monte Carlo simulations, better than those from alternative approaches.
|
关 键 词: | 自相容 分子关联函数 Hard-Sphere-Yukawa链 聚合体流 |
本文献已被 维普 等数据库收录! |
|