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三元链状分子系统液液平衡的计算机模拟

         

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.

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