Evaluation and extrapolation of the solubility of H-2 and CO in n-alkanes and n-alcohols using molecular simulation

KR Hinkle and PM Mathias and S Murad, FLUID PHASE EQUILIBRIA, 384, 43-49 (2014).

DOI: 10.1016/j.fluid.2014.10.022

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). (C) 2014 Elsevier B.V. All rights reserved.

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