Theories of molecular fluids confined in disordered porous materials

L. Sarkisov, P. R. Van Tassel

Research output: Contribution to journalArticlepeer-review

Abstract

A fundamental description of fluids under confinement is important to our efforts to design next-generation porous materials with specified characteristics. Computer simulation has been a great aid in this process, particularly for crystalline materials and materials with regular porous morphology. The situation is more complex for disordered porous materials, where a molecular model must capture the essential features of structural disorder on the appropriate length scales. This presents a serious challenge even with modern computer power. Theoretical methods can offer a more efficient alternative while providing broad, general insight to systems of interest. In this article, we review recent advances in theoretical integral equation approaches to molecular fluids under confinement in disordered media. We focus on replica Ornstein–Zernike-based approaches, and emphasize interaction site fluid and associating fluid applications. We also speculate on possible further directions in this rapidly developing field.
Original languageEnglish
Article number333101
JournalJournal of Physics: Condensed Matter
Volume20
Issue number333101
DOIs
Publication statusPublished - Aug 2008

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