373296 Solubility of Light Gases in Mono-Alcohols and n-Alkanes(C4-C32 range) Using Molecular Simulations

Wednesday, November 19, 2014: 10:36 AM
Crystal Ballroom A/F (Hilton Atlanta)
Kevin Hinkle, Chemical Engineering, University of Illinois at Chicago, chicago, IL, Paul M. Mathias, Fluor Corporation, Aliso Viejo, CA and Sohail Murad, Chemical Engineering, University of Illinois at Chicago, Chicago, IL

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.

Extended Abstract: File Not Uploaded
See more of this Session: Thermophysical Properties and Phase Behavior II
See more of this Group/Topical: Engineering Sciences and Fundamentals