Concluding Remarks
AIChE Annual Meeting
2018
2018 AIChE Annual Meeting
Liaison Functions
AIChE's 110 Year Celebration (Invited Talks)
Tuesday, October 30, 2018 - 5:55pm to 6:00pm
In this work, we employ a combination of Monte Carlo and molecular dynamics simulations to estimate mixed CO2/CH4 adsorption isotherms on illitic clay surfaces in the presence of water. Three bulk phase mixture compositions are explored to study the effect of concentrations on competitive sorption. The illitic systems bear two limiting charge localizations of the isomorphic substitutions to cover a range of possible charge distributions in nature. The computed isotherms are compared with those predicted for dry illitic clay to deduce effect of water on CO2 and CH4 interactions with clay surfaces. The role on the counter-balancing ions forming inner- and outer-sphere complexes in pore space is also discussed. Sensitivity parameters reflecting preferential sorption one species over another, density profiles, transport properties, and thermodynamic quantities are reported and analyzed.