Evaluation and extrapolation of the solubility of H_2 and CO in n-alkanes and n-alcohols using molecular simulation

摘要

We have improved the estimation of the solubility of hydrogen and carbon monoxide in a range of linear alcohols and alkanes (between C_4 and C_(32)) 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 (C_N) both CO and H_2 individually have similar Henry's constant values in the two solvents, with H_2 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 H_2 and CO in the higher alcohols (large C_N).