组成对氩-甲烷体系汽-液平衡性质影响的分子动力学模拟
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摘要
采用分子动力学模拟技术,探讨了氩-甲烷二元混合物体系汽-液平衡性质与组成之间的关系。模拟结果表明,随着液氩摩尔分数的增大,汽相主体的总密度、液相主体的总密度及汽体中氩的摩尔分数随之增大;饱和汽体摩尔体积随之减小;汽-液界面厚度变化不大。随着液体混合物中氩组分摩尔分数的增加,汽-液界面张力减小,组分氩的表面过剩吸附量增加。饱和汽体逸度与其相对应压力之间的偏差,随着汽体中氩摩尔分数的增大而增大。
The relationship between composition of binary mixture containing argon and methane at liquid-vapor equilibrium condition is studied by molecular dynamics simulation.Simulation results indicate that as the mole fraction of liquid argon increasing,the total density of vapor phase bulk,liquid phase bulk and the molar fraction of argon in vapor phase increase,the molar volume of the saturated vapor decreases and the liquid-vapor interface thickness changes little.With the increasing of the molar fraction of the argon in liquid mixtures,liquid-vapor interfacial tension declines and the surface excess adsorption amount of constituent argon increases. The deviation between vapor phase fugacity and corresponding pressure increases with the increase argon mole fraction in vapor phase.
The relationship between composition of binary mixture containing argon and methane at liquid-vapor equilibrium condition is studied by molecular dynamics simulation.Simulation results indicate that as the mole fraction of liquid argon increasing,the total density of vapor phase bulk,liquid phase bulk and the molar fraction of argon in vapor phase increase,the molar volume of the saturated vapor decreases and the liquid-vapor interface thickness changes little.With the increasing of the molar fraction of the argon in liquid mixtures,liquid-vapor interfacial tension declines and the surface excess adsorption amount of constituent argon increases. The deviation between vapor phase fugacity and corresponding pressure increases with the increase argon mole fraction in vapor phase.
引文
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[7] 雷广平.简单流体汽液平衡性质的分子动力学模拟[D].大连:大连理工大学,2012.
[8] 张福田.分子界面化学基础[M].上海:上海科学技术文献出版社,2006.
[9] 张乃文,于志家.化工热力学(2版)[M].大连:大连理工大学出版社,2014.
[2] MECKE M,WINKELMANN J,FISCHER J.Molecular dynamics simulation of the liquid-vapor interface:binary mixture of Lennard-Jones fluid[J].J Chem Phys,1999,110(2):1188-1194.
[3] MARTINEZ RUIZA F J,BLAS F J.Determination of interfacial tension of binary mixtures from perturbative approaches[J].Molecular Physics,2015,113(9-10):1217-1227.
[4] ALLEN M P,TILDESLEY D J.Computer simulation of liquids[M].Offord:Clarendon Press,1989.
[5] HEYES D M,PRESTON S R.Transport coefficients of Ar-Kr mixtures by molecular dynamics computer simulation[J].Phys Chem Liq,1991,23:123-149.
[6] NIJMEIJER M J P,BAKKER A F,BRUIN C,et al.A molecular dynamics simulation of the Lennard-Jonesliquid-vapor interface[J].J Chem Phys,1988,89(6):3789-3792.
[7] 雷广平.简单流体汽液平衡性质的分子动力学模拟[D].大连:大连理工大学,2012.
[8] 张福田.分子界面化学基础[M].上海:上海科学技术文献出版社,2006.
[9] 张乃文,于志家.化工热力学(2版)[M].大连:大连理工大学出版社,2014.