摘要
By applying the configuration-bias vaporization method for the simulation of hquid-hquid equilibria based on lattice model,the liquid-liquid equilibria of three ternary systems with the specified molecular parameters(r1=1,r2＝4,r3=8,ε12=0.333,ε13= 0.556,ε23=00),(r1＝1,r2＝4,r3=l6,ε12＝0.25,εl3＝0.50,ε23=-0.10)and(r1＝1,r2＝4,r3＝32,εl2＝0.25,ε13＝0.50,ε23＝-0.10),respectively,are obtained.Comparisons between the simulation results and those calcu1ated by Flory-Huggins theory,Freed theory and Hu et el’s model for the Polymer solution are made.It is shown that Flory-Huggins theory have large deviation from simulated results,while Freed theory and Hu et al’s model gives much better results．
By applying the configuration-bias vaporization method for the simulation of hquid-hquid equilibria based on lattice model,the liquid-liquid equilibria of three ternary systems with the specified molecular parameters（r_1=1,r_2＝4,r_3=8,ε_(12)=0.333,ε_(13)= 0.556,ε_(23)=00）,（r_1＝1,r_2＝4,r_3=l6,ε_(12)＝0.25,ε_(l3)＝0.50,ε_(23)=-0.10）and（r_1＝1,r_2＝4,r_3＝32,ε_(l2)＝0.25,ε_(13)＝0.50,ε_(23)＝-0.10）,respectively,are obtained.Comparisons between the simulation results and those calcu1ated by Flory-Huggins theory,Freed theory and Hu et el's model for the Polymer solution are made.It is shown that Flory-Huggins theory have large deviation from simulated results,while Freed theory and Hu et al's model gives much better results．
出处
《化工学报》
EI
CAS
CSCD
北大核心
1996年第5期637-641,共5页
CIESC Journal
基金
国家自然科学基金
关键词
计算机模拟
液液平衡
链状分子系统
高聚物
computer,simulation,liquid-liquid equilibria,lattice model,ternary system
