Simulation study on the influence of gas mole fraction and aqueous activity under phase equilibrium

Abstract

This work explored the influence of gas mole fraction and activity in aqueous phase while predicting phase equilibrium conditions. In pure gas systems, such as CH 4 , CO 2 , N 2 and O 2 , the gas mole fraction in aqueous phase as one of phase equilibrium conditions was proposed, and a simplified correlation of the gas mole fraction was established. The gas mole fraction threshold maintaining three-phase equilibrium was obtained by phase equilibrium data regression. The UNIFAC model, the predictive Soave-Redlich-Kwong equation and the Chen-Guo model were used to calculate aqueous phase activity, the fugacity of gas and hydrate phase, respectively. It showed that the predicted phase equilibrium pressures are in good agreement with published phase equilibrium experiment data, and the percentage of Absolute Average Deviation Pressures are given. The water activity, gas mole fraction in aqueous phase and the fugacity coefficient in vapor phase are discussed.