Journal
JOURNAL OF PHYSICAL CHEMISTRY C
Volume 115, Issue 35, Pages 17495-17502Publisher
AMER CHEMICAL SOC
DOI: 10.1021/jp205260j
Keywords
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Funding
- NSF [0120978, 0328162, 0810294, 0852657, 0915718]
- Direct For Computer & Info Scie & Enginr
- Division of Computing and Communication Foundations [0915718] Funding Source: National Science Foundation
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [0852657] Funding Source: National Science Foundation
- Directorate For Engineering
- Div Of Chem, Bioeng, Env, & Transp Sys [0120978] Funding Source: National Science Foundation
- Division of Computing and Communication Foundations
- Direct For Computer & Info Scie & Enginr [0810294] Funding Source: National Science Foundation
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We investigate gas enrichment near extended surfaces for gas-water mixtures using molecular dynamics simulations. We develop a detailed understanding of the various interactions that are responsible for gas enrichment by considering different gas-water mixtures and surfaces. We identify the significance of the solvent-induced potential on gas and show that both the solvent-induced potential and the gas-wall potential play an important role in gas enrichment. We perform a detailed thermodynamic analysis and discuss the significance of the entropic and enthalpic components of the solvent-induced potential for gas enrichment.
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