Molecular simulation of the vapor-liquid equilibrium of an aqueous solution of lithium bromide

被引：0

作者：

Zhou Y. ^{[1
]}

Zhao Z. ^{[1
]}

Zhang X. ^{[1
]}

Tang J. ^{[1
]}

Xin X. ^{[1
]}

机构：

[1] Faculty of Chemical, Environmental and Biology Science and Technology, Dalian University of Technology

来源：

Harbin Gongcheng Daxue Xuebao/Journal of Harbin Engineering University | 2011年 / 32卷 / 09期

关键词：

Lithium bromide; Molecular simulation; Radial distribution function; Specific heat capacity; Vapor-liquid equilibrium;

D O I：

10.3969/j.issn.1007-7043.2011.09.020

中图分类号：

学科分类号：

摘要：

Phase equilibrium properties of an aqueous solution of lithium bromide were studied as the working fluid of a heat pump. The molecular simulation of LiBr/H2O was carried out by NPT-Gibbs Ensemble Monte Carlo (GEMC). The simulations were carried out at 80°C and 100°C under different pressures, and the corresponding composition and density data were obtained when the liquid phase and vapor phase were in equilibrium. Additionally, the variation of the total configurational energy, Lennard-Jones potential, and electrostatic potential of the liquid phase with different pressures at 80°C and 100°C were analyzed. The radial distribution function and coordination number of the first coordination sphere between ions and water were also studied at 100°C under different concentrations and pressures. Finally, the constant pressure specific heat capacities of an aqueous solution of lithium bromide with various concentrations at 80°Cand 100°C were calculated. The simulation results were compared with referenced data and the relative average deviation is between 5.65% and 11.31%, which demonstrates the reliability of the force field models.

引用

页码：1210 / 1216

页数：6

共 22 条

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