Evaluation and extrapolation of the solubility of H2 and CO in n-alkanes and n-alcohols using molecular simulation

Abstract

We have improved the estimation of the solubility of hydrogen and carbon monoxide in a range of linear alcohols and alkanes (between C4 and C32) by using the method of molecular dynamics (MD) together with experimental data and traditional thermodynamics analysis. The goal of the study was to use a fundamental molecular-based method, after validation, to fill gaps in data in current literature, especially for systems considered challenging for traditional measurement and estimation methods. The simulation system used semi-permeable membranes to mimic actual experimental studies of gas solubility. Our combined analysis of both data and simulation results demonstrated that for higher carbon numbers (CN) both CO and H2 individually have similar Henry’s constant values in the two solvents, with H2 values being roughly 50% higher in both solvents. The data and simulation results were also used to estimate limiting values of the mass-based Henry’s constant for H2 and CO in the higher alcohols (large CN).