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

DeCarlos E. Taylor, Keith A Runge, Rodney J. Bartlett

Research output: Contribution to journalArticle

7 Citations (Scopus)

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

Fingerprint

Nanotubes
Tensile Strength
Silicon Dioxide
Hydration
tensile strength
hydration
nanotubes
Tensile strength
silicon dioxide
Water
water
Hamiltonians
Molecular Dynamics Simulation
Nanorods
Dimers
nanorods
Molecular dynamics
Rupture
dimers
interactions

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Study of the effect of hydration on the tensile strength of a silica nanotube. / Taylor, DeCarlos E.; Runge, Keith A; Bartlett, Rodney J.

In: Molecular Physics, Vol. 103, No. 15-16, 10.08.2005, p. 2019-2026.

Research output: Contribution to journalArticle

Taylor, DeCarlos E. ; Runge, Keith A ; Bartlett, Rodney J. / Study of the effect of hydration on the tensile strength of a silica nanotube. In: Molecular Physics. 2005 ; Vol. 103, No. 15-16. pp. 2019-2026.
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