Molecular dynamics investigation of solution structure between NaCl and quartz crystals

Melanie B. Webb, Steve Garofalini, George W. Scherer

Research output: Contribution to journalArticle

4 Citations (Scopus)

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
Pages (from-to)19724-19732
Number of pages9
JournalJournal of Physical Chemistry C
Volume115
Issue number40
DOIs
Publication statusPublished - Oct 13 2011

Fingerprint

Quartz
quartz crystals
Molecular dynamics
molecular dynamics
Crystals
Water
sodium chlorides
Sodium chloride
Sodium Chloride
water
crystals
quartz
Dipole moment
ion concentration
attraction
dipole moments
chlorides
Ions
Molecules
Computer simulation

ASJC Scopus subject areas

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

Cite this

Molecular dynamics investigation of solution structure between NaCl and quartz crystals. / Webb, Melanie B.; Garofalini, Steve; Scherer, George W.

In: Journal of Physical Chemistry C, Vol. 115, No. 40, 13.10.2011, p. 19724-19732.

Research output: Contribution to journalArticle

@article{105412df01534c1492ad59b8a72b2039,
title = "Molecular dynamics investigation of solution structure between NaCl and quartz crystals",
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 {\AA}. 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.",
author = "Webb, {Melanie B.} and Steve Garofalini and Scherer, {George W.}",
year = "2011",
month = "10",
day = "13",
doi = "10.1021/jp204093c",
language = "English",
volume = "115",
pages = "19724--19732",
journal = "Journal of Physical Chemistry C",
issn = "1932-7447",
publisher = "American Chemical Society",
number = "40",

}

TY - JOUR

T1 - Molecular dynamics investigation of solution structure between NaCl and quartz crystals

AU - Webb, Melanie B.

AU - Garofalini, Steve

AU - Scherer, George W.

PY - 2011/10/13

Y1 - 2011/10/13

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=80053910667&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=80053910667&partnerID=8YFLogxK

U2 - 10.1021/jp204093c

DO - 10.1021/jp204093c

M3 - Article

AN - SCOPUS:80053910667

VL - 115

SP - 19724

EP - 19732

JO - Journal of Physical Chemistry C

JF - Journal of Physical Chemistry C

SN - 1932-7447

IS - 40

ER -