Deblurred observation of the molecular structure of an oil-water interface

Henry S. Ashbaugh, Lawrence R. Pratt, Michael E. Paulaitis, Jason Clohecy, Thomas L. Beck

Research output: Contribution to journalArticlepeer-review

58 Scopus citations


We simulated the interface between liquid water and a stationary phase of tethered n-C18 alkyl chains at a thermodynamic state of low pressure and water vapor-liquid coexistence. The interfacial water (oxygen atom) density profile so obtained is compared with a precisely defined proximal density of water molecules (oxygen atoms) conditional on the alkyl chain configurations. Though the conventional interfacial density profile takes a traditional monotonic form, the proximal radial distribution of oxygen atoms around a specific methyl (methylene) group closely resembles that for a solitary methane solute in liquid water. Moreover, this proximal radial distribution function is sufficient to accurately reconstruct the water oxygen density profile of the oil-water interface. These observations provide an alternative interpretation to collective drying or vaporization interpretations of commonly observed oil-water interfacial profiles for which water penetration into the interfacial region plays a role.

Original languageEnglish (US)
Pages (from-to)2808-2809
Number of pages2
JournalJournal of the American Chemical Society
Issue number9
StatePublished - Mar 9 2005
Externally publishedYes

ASJC Scopus subject areas

  • Catalysis
  • General Chemistry
  • Biochemistry
  • Colloid and Surface Chemistry


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