(682c) Molecular Simulation of Combined Chemi- and Physi-Sorption of Carbon Monoxide on Cobalt in the Presence of Supercritical Hexane
This work explores the combined chemical and phase equilibrium present during chemisorption within a SCF solvent environment via reactive Monte Carlo simulations. A previously developed Morse potential for carbon monoxide interaction with cobalt  has been added into an existing Monte Carlo code , to allow for the proper energetics associated with carbon monoxide chemisorption onto cobalt. Grand canonical Monte Carlo simulations are conducted to explore the adsorption loadings and energetics of carbon monoxide and SCF hexane solvent in cobalt slit pores of varying dimensions under a range of pressure/density conditions, spanning from the ideal gas limit to SCF hexane conditions. Simulations reveal the larger loading and heat of adsorption associated with the chemisorbed CO, versus the smaller loadings and heat of adsorption associated with the physisorbed hexane solvent.
 Benjamin, K. M., Asiaee, A., Veer, C., Losinski, C., Gunderson, S., and Larson, T., âMonte Carlo Simulation of Near- and Supercritical Hexane Fluid and Physisorption Phase Behaviorâ, J. Phys. Chem. C, 2016, 120, 21336-21343.
 Asiaee, A. and Benjamin, K. M., âMolecular Simulation of CO Chemisorption on Co(0001) in Presence of Supercritical Fluid Solvent: A Potential of Mean Force Studyâ, J. Chem. Phys., 2016, 145, 084506.
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