三元链状分子系统液液平衡的Monte Carlo模拟和分子热力学模型  

Monte Carlo Simulations and Theoretical Calculations of Liquid-Liquid Equilibria for Ternary Chain Molecule Systems

作　　者：杨建勇[1] 彭昌军[1] 刘洪来[1] 胡英[1] 

机构地区：[1]华东理工大学化学系,上海200237

出　　处：《高校化学工程学报》2006年第5期673-678,共6页Journal of Chemical Engineering of Chinese Universities

基　　金：国家自然科学基金(20236010;20476025;20490200);上海市高校网格E-研究院(200303);上海市教委资助项目。

摘　　要：在格子模型基础上,采用构型偏倚蒸发法(CBVM)对三元链状分子系统的液液平衡进行了MonteCarlo模拟,分别考查了分子链长和链节间相互作用参数对相区的影响。模拟发现,在保持交换能参数一定的情况下,互溶区随高分子之一的链长的增加而减小。在各组分链长不变的情况下,分相区随交换能的减小而增加。修正的Freed模型(RFT)可较满意地再现模拟结果,而Flory-Huggins模型总是过低地估计互溶区。RFT模型可满意地关联和预测苯-庚烷-二甘醇系统的二元和三元液-液平衡数据。The Monte Carlo simulation on a lattice model was used to study the liquid-liquid equilibria for ternary chain-like molecular systems by using previous configuration-bias-vaporization method （CBVM）. The influence of the length of chains, and interaction parameters between segments on the phase equilibrium was investigated. The results show that when exchange energy parameters are fixed, the miscible region becomes narrow with increasing the chain length of one component. When chain lengths are fixed, the miscible region diminishes with decreasing the exchange energy parameters. The agreement between the simulated results and the predicted results by using the revised Freed model （RFT） is satisfactory, however, the miscible region is underestimated by using Flory-Huggins model. The RFT was applied satisfactorily to relate and predict the L-L equilibrium data for the binary and ternary systems of benzene-heptane-diethylene glycol.

关 键 词：Monte CARLO模拟 三元系 液液平衡 格子模型 分子热力学 

分 类 号：O642.42[理学—物理化学] TQ018[理学—化学]