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A computational chemical study of penetration and displacement of water films near mineral surfaces

Lookup NU author(s): Professor Stephen Larter

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Abstract

A series of molecular dynamics simulations have been performed on organic-water mixtures near mineral surfaces. These simulations show that, in contrast to apolar compounds, small polar organic compounds such as phenols can penetrate through thin water films to adsorb on these mineral surfaces. Furthermore, additional simulations involving demixing of an organic-water mixture near a surfactant-covered mineral surface demonstrate that even low concentrations of adsorbed polar compounds can induce major changes in mineral surface wettability, allowing sorption of apolar molecules. This strongly supports a two-stage adsorption mechanism for organic solutes, involving initial migration of small polar organic molecules to the mineral surface followed by water film displacement due to co-adsorption of the more apolar organic compounds, thus converting an initial water-wet mineral system to an organic-covered surface. This has profound implications for studies of petroleum reservoir diagenesis and wettability changes. © The Royal Society of Chemistry and the Division of Geochemistry of the American Chemical Society 2000.

Publication metadata

Author(s): van Duin ACT, Larter SR

Publication type: Article

Publication status: Published

Journal: Geochemical Transactions

Year: 2001

Volume: 2

Pages: 35-44

ISSN (print): 1467-4866

ISSN (electronic):

Publisher: BioMed Central Ltd.

DOI: 10.1039/b105078h

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