Molecular simulations of silica surface in presence of water

S. C. Chowdhury, B. Z. Haque, J. W. Gillespie, T. L. Chantawansri, T. Rosch, Ryan Karkkainen

Research output: Chapter in Book/Report/Conference proceedingConference contribution

2 Citations (Scopus)

Abstract

In this paper, a silica (SiO2) surface in the presence of water has been studied using molecular dynamics (MD) simulations. Water and silica models have been created separately, relaxed and then put side by side to study the silica-water interface. All the intra- and inter-molecular interactions have been described by the reactive force field ReaxFF. From the molecular simulations, structural properties of water and silica, silica surface reactivity, diffusion of water molecule into silica have been investigated. For molecular simulations, open source MD code LAMMPS has been used.

Original languageEnglish (US)
Title of host publication28th Annual Technical Conference of the American Society for Composites 2013, ASC 2013
Pages1665-1676
Number of pages12
Volume2
StatePublished - 2013
Externally publishedYes
Event28th Annual Technical Conference of the American Society for Composites 2013, ASC 2013 - State College, PA, United States
Duration: Sep 9 2013Sep 11 2013

Other

Other28th Annual Technical Conference of the American Society for Composites 2013, ASC 2013
CountryUnited States
CityState College, PA
Period9/9/139/11/13

Fingerprint

Silicon Dioxide
Silica
Water
Molecular dynamics
Molecular interactions
Structural properties
Molecules
Computer simulation

ASJC Scopus subject areas

  • Ceramics and Composites

Cite this

Chowdhury, S. C., Haque, B. Z., Gillespie, J. W., Chantawansri, T. L., Rosch, T., & Karkkainen, R. (2013). Molecular simulations of silica surface in presence of water. In 28th Annual Technical Conference of the American Society for Composites 2013, ASC 2013 (Vol. 2, pp. 1665-1676)

Molecular simulations of silica surface in presence of water. / Chowdhury, S. C.; Haque, B. Z.; Gillespie, J. W.; Chantawansri, T. L.; Rosch, T.; Karkkainen, Ryan.

28th Annual Technical Conference of the American Society for Composites 2013, ASC 2013. Vol. 2 2013. p. 1665-1676.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Chowdhury, SC, Haque, BZ, Gillespie, JW, Chantawansri, TL, Rosch, T & Karkkainen, R 2013, Molecular simulations of silica surface in presence of water. in 28th Annual Technical Conference of the American Society for Composites 2013, ASC 2013. vol. 2, pp. 1665-1676, 28th Annual Technical Conference of the American Society for Composites 2013, ASC 2013, State College, PA, United States, 9/9/13.
Chowdhury SC, Haque BZ, Gillespie JW, Chantawansri TL, Rosch T, Karkkainen R. Molecular simulations of silica surface in presence of water. In 28th Annual Technical Conference of the American Society for Composites 2013, ASC 2013. Vol. 2. 2013. p. 1665-1676
Chowdhury, S. C. ; Haque, B. Z. ; Gillespie, J. W. ; Chantawansri, T. L. ; Rosch, T. ; Karkkainen, Ryan. / Molecular simulations of silica surface in presence of water. 28th Annual Technical Conference of the American Society for Composites 2013, ASC 2013. Vol. 2 2013. pp. 1665-1676
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