文献类型：期刊文献

英文题名：Simulation of phase equilibria for lattice polymers

作者：Yan, Qiliang[1]; Liu, Honglai[1]; Hu, Ying[1]

机构：[1]E CHINA UNIV SCI & TECHNOL,THERMODYNAM RES LAB,SHANGHAI 200237,PEOPLES R CHINA

年份：1996

卷号：29

期号：11

起止页码：4066

外文期刊名：MACROMOLECULES

收录：;EI(收录号：1996323214868);WOS:【SCI-EXPANDED(收录号:WOS:A1996UM26400055)】；

语种：英文

外文关键词：Approximation theory - Calculations - Composition - Computer simulation - Molecules - Phase diagrams - Phase equilibria - Thermodynamics - Vaporization

摘要：A new simulation method called the configurational-bias-vaporization method (CBV) is proposed which is designed for studying phase equilibria for lattice-polymer systems. A single simulation cell is used in this method where all polymers are introduced in the bottom portion of the cell upon initiation. Vaporization is then carried out by randomly eliminating a chain followed by generating a new chain through the configurational-bias method. Compositions of coexisting phases are then determined directly. The phase-equilibrium coexistence curves for polymer systems with chain lengths up to 200 have been obtained. Part of the results are compared with those from the test particle method and those reported by Madden et al. Corresponding predictions by the Flory-Huggins theory and the Freed theory have also been tested. The comparison shows that the Freed theory gives satisfactory critical temperatures while the Flory-Huggins theory shows a large discrepancy as expected. However, both theories give poor critical compositions.