Study of the effect of hydration on the tensile strength of a silica nanotube

De Carlos E. Taylor, Keith Runge, Rodney J. Bartlett

Research output: Contribution to journalArticle

7 Scopus citations

Abstract

Molecular dynamics simulations using quantum mechanical potentials have been performed to study the interaction of water with silica. The water-water and water-silica interactions were determined at the ab initio coupled cluster and MBPT(2) levels of theory and the resulting forces and reaction mechanisms encoded into a transfer Hamiltonian. Using forces from the rapid evaluation of the transfer Hamiltonian, two prototypical systems, consisting of an (SiO 2)10 ring and a 108 atom silica nanorod, were fractured in the presence of water. It was found that inclusion of water caused a reduction in tensile strength of both systems and that the water dimer, as suggested by ab initio calculations, is the most effective mediator of Si-O bond rupture.

Original languageEnglish (US)
Pages (from-to)2019-2026
Number of pages8
JournalMolecular Physics
Volume103
Issue number15-16
DOIs
StatePublished - Aug 10 2005
Externally publishedYes

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ASJC Scopus subject areas

  • Biophysics
  • Molecular Biology
  • Condensed Matter Physics
  • Physical and Theoretical Chemistry

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