Mechanistic analysis of gas enrichment in gas-water mixtures near extended surfaces

Joonho Lee, N. R. Aluru

Research output: Contribution to journalArticlepeer-review


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.

Original languageEnglish (US)
Pages (from-to)17495-17502
Number of pages8
JournalJournal of Physical Chemistry C
Issue number35
StatePublished - Sep 8 2011

ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • General Energy
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films


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