Bulletin of the American Physical Society
APS March Meeting 2020
Volume 65, Number 1
Monday–Friday, March 2–6, 2020; Denver, Colorado
Session J40: Matter in Extreme Environments II: Liquids, Geological, and Complex Materials
2:30 PM–5:30 PM,
Tuesday, March 3, 2020
Room: 705
Sponsoring
Units:
DCOMP DMP
Chair: Tiange Bi
Abstract: J40.00013 : Determination of Diffusion Constants and Partial Pressures in the Adsorption of Methane-Propane and Methane-Ethane Mixtures
Presenter:
Valleroy Zachary
(Univ of Missouri - Columbia)
Authors:
Valleroy Zachary
(Univ of Missouri - Columbia)
Gonzalo Dos Santos
(Universidad de Mendoza)
Todd Lombardi
(Univ of Missouri - Columbia)
Carlos Wexler
(Univ of Missouri - Columbia)
We performed extensive molecular dynamics simulations of mixtures of methane-propane and methane-ethane at T=300-400K and P=0-600atm. The system considered were AC’s comprised of slit-shaped pores with interlayer spacings H=8-20Å. We observed that heavier hydrocarbons adsorb preferentially, but remain mobile, promising for the intended application. We also solved a common problem with simulations of molecules with high adsorption affinity: the difficulty to determine their partial pressure. We developed an Arrhenius-type relationship allowing the calculation of these partial pressures from relationships between energy distributions of the different molecules in the simulations.
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