화학공학소재연구정보센터
Journal of Chemical and Engineering Data, Vol.65, No.9, 4712-4724, 2020
Cross Second Virial Coefficients and Dilute Gas Transport Properties of the Systems (N-2 + C3H8), (C2H6 + C3H8), and (H2S + C3H8) from Ab Initio-Based Intermolecular Potentials
The cross second virial coefficients and the dilute gas shear viscosities, thermal conductivities, and binary diffusion coefficients of the (N-2 + C3H8), (C2H6 + C3H8), and (H2S + C3H8) systems were determined at temperatures from 150 to 1200 K using statistical thermodynamics and the kinetic theory of molecular gases. The required N-2-C3H8, C2H6-C3H8, and H2S-C3H8 intermolecular potential energy surfaces (PESs) were developed as part of this work, while suitable N-2-N-2, H2S-H2S, C2H6-C2H6, and C3H8-C3H8 PESs were already available from our studies on the respective pure gases. All of these PESs are based on high-level quantum-chemical ab initio calculations and are represented in analytical form by site-site interaction functions. The agreement between the computed values for the investigated properties and the few experimental data available in the literature is satisfactory. In addition to tables of the calculated property values, we provide practical correlations for the cross second virial and dilute gas binary diffusion coefficients of the three investigated systems. The present work completes a series of computational studies covering the 15 binary systems formed by the common natural gas components CH4, C2H6, C3H8, N-2, CO2, and H2S. Because correlations for the dilute gas binary diffusion coefficients of the systems (CH4 + N-2), (CH4 + CO2), (CH4 + H2S), (H2S + CO2), (CH4 + C3H8), and (CO2 + C3H8) were not provided in the previous papers, we provide such correlations in the present work.