(475h) Solubility of Light Gases in Mono-Alcohols and n-Alkanes(C4-C32 range) Using Molecular Simulations

We have used the method of molecular dynamics (MD), to estimate the solubility of light gases such as hydrogen and carbon monoxide in linear mono-alcohols (C₄- C₃₂ range) and linear alkanes (C₈- C₃₂). These systems have not been widely studied experimentally, but our results did agree well with the limited data available. Heavy hydrocarbons and alcohol systems are known to be challenging for experimental studies, and reliable estimations methods using traditional equations of state (EOS) are also not generally available. The simulation system we used was designed with semi-permeable membranes to mimic actual experimental studies of gas solubility with light gases and solvents on either side of the membrane. The membrane was made permeable to the light gases but not to the alcohols/alkanes. Once equilibrium is reached Henry’s constant was calculated using standard thermodynamics relationships.