Jiang Jianwen, Yan Qiliang, Liu Honglai, et al. COMPUTER SIMULATION OF LIQUID-LIQUID EQUILIBRIA FOR TERNARY CHAIN MOLECULES[J]. CIESC Journal, 1996, (5).
DOI:
Jiang Jianwen, Yan Qiliang, Liu Honglai, et al. COMPUTER SIMULATION OF LIQUID-LIQUID EQUILIBRIA FOR TERNARY CHAIN MOLECULES[J]. CIESC Journal, 1996, (5).DOI:
COMPUTER SIMULATION OF LIQUID-LIQUID EQUILIBRIA FOR TERNARY CHAIN MOLECULES
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 els 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 als model gives much better results.
Keywords
摘要
Abstract
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 els 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 als model gives much better results.
关键词
Keywords
references
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