Molecular dynamics investigation of solution structure between NaCl and quartz crystals

Melanie B. Webb, Stephen H. Garofalini, George Scherer

Research output: Contribution to journalArticle

5 Scopus citations

Abstract

Molecular dynamics simulations with a dissociative interatomic potential were used to examine the interaction forces between quartz and sodium chloride crystals in the presence of pure water and a supersaturated (7 m NaCl) solution at crystal separations between 7 and 24.5 Å. The force between the crystals was found to be attractive for all separations at both ion concentrations. The structuring of interfacial water molecules, leading to ordering of the dipole moments at both interfaces, is primarily responsible for the attraction. Modifications of the interfacial water structure by the decreasing crystal separation are more prevalent at the quartz/liquid interface than at the sodium chloride/water interface.

Original languageEnglish (US)
Pages (from-to)19724-19732
Number of pages9
JournalJournal of Physical Chemistry C
Volume115
Issue number40
DOIs
StatePublished - Oct 13 2011

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Energy(all)
  • Physical and Theoretical Chemistry
  • Surfaces, Coatings and Films

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