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

Adri Van Duin, Steve R. Larter

Research output: Contribution to journalArticle

14 Citations (Scopus)

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.

Original languageEnglish (US)
Pages (from-to)35-44
Number of pages10
JournalGeochemical Transactions
Volume2
DOIs
StatePublished - Aug 28 2001

Fingerprint

Minerals
penetration
Water
mineral
wettability
Organic compounds
water
Wetting
organic compound
simulation
adsorption
Adsorption
Molecules
Petroleum reservoirs
Phenols
Surface-Active Agents
diagenesis
surfactant
Molecular dynamics
chemical

All Science Journal Classification (ASJC) codes

  • Geochemistry and Petrology

Cite this

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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.",
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A computational chemical study of penetration and displacement of water films near mineral surfaces. / Van Duin, Adri; Larter, Steve R.

In: Geochemical Transactions, Vol. 2, 28.08.2001, p. 35-44.

Research output: Contribution to journalArticle

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AB - 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.

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