A Self-Consistent Theory for the Inter- and Intramolecular Correlation Functions of a Hard-Sphere-Yukawa-Chain Fluids
YU Yang-Xin1, WU Jian-Zhong2, YOU Feng-Qi1, GAO Guang-Hua1
1State Key Laboratory of Chemical Engineering, Department of Chemical Engineering, Tsinghua University, Beijing 100084
2Department of Chemical and Environmental Engineering, University of California, Riverside, California 92521-0425, USA
A Self-Consistent Theory for the Inter- and Intramolecular Correlation Functions of a Hard-Sphere-Yukawa-Chain Fluids
1State Key Laboratory of Chemical Engineering, Department of Chemical Engineering, Tsinghua University, Beijing 100084
2Department of Chemical and Environmental Engineering, University of California, Riverside, California 92521-0425, USA
Abstract： 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.
YU Yang-Xin;WU Jian-Zhong;YOU Feng-Qi;GAO Guang-Hua. A Self-Consistent Theory for the Inter- and Intramolecular Correlation Functions of a Hard-Sphere-Yukawa-Chain Fluids[J]. 中国物理快报, 2005, 22(1): 246-249.
YU Yang-Xin, WU Jian-Zhong, YOU Feng-Qi, GAO Guang-Hua. A Self-Consistent Theory for the Inter- and Intramolecular Correlation Functions of a Hard-Sphere-Yukawa-Chain Fluids. Chin. Phys. Lett., 2005, 22(1): 246-249.
2005, Vol. 22 
