화학공학소재연구정보센터
Fluid Phase Equilibria, Vol.429, 242-253, 2016
Binary Lennard-Jones mixtures with highly asymmetric interactions of the components. 1. Effect of the energy parameters on phase equilibria and properties of liquid-gas interfaces
The molecular dynamics method has been used to investigate liquid-gas phase equilibria in two component systems containing up to 117000 Lennard-Jones particles. The parameters of the interaction potentials of the mixture components differed only in the ratio of the interaction energies epsilon(22)/epsilon(11), which varied from 0.1 to 0.2. Systems with such interaction parameters simulate solutions with limited solubility, in which the second component plays the role of a volatile impurity. The orthobaric densities, saturation pressure, surface tension gamma, relative adsorption Gamma(2(1)), and the effective interface thickness have been calculated as functions of the concentration of volatile component in the liquid phase ci in the range of reduced temperatures from T* = k(B)T/epsilon(11) = 0.6 to 1.0. An increase in the adsorption of the volatile component with increasing ratio epsilon(22)/epsilon(11) has been established. The isotherms Gamma(2(1)) ((cl)) and gamma(c(l)) have the following extreme points: maximum Gamma(2(1)) ((cl)) and minimum gamma(c(l)), whose positions do not coincide. (C) 2016 Elsevier B.V. All rights reserved.