Molecular dynamics study on the shear viscosity of molten Na2O·2SiO2

Hiroshi Ogawa, Yutaka Shiraishi, Katsuyuki Kawamura, Toshio Yokokawa

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

This paper describes the applicability of molecular dynamics simulation to the shear viscosity of silicate melts. Simulations of molten Na2O·2SiO2 have been performed on 756 and 189 particle systems to evaluate the viscosity by using three different methods: the Green-Kubo integrand, the Stokes-Einstein equation, and the non-equilibrium molecular dynamics (NEMD) simulation. Of these methods, the Green-Kubo treatment and the Stokes-Einstein equation, adopting the SiO44- anion for the diffusing unit, gave the most reasonable results, and they qualitatively reproduced the temperature dependence of viscosity. The simulated values of viscosity were consistent with experimental values within an order of magnitude at temperatures, higher than 1500 K, but were smaller by more than one order of magnitude at lower temperatures. The NEMD simulation of shear flow showed a strong shear-thinning features and failed to reproduce the viscosity value at the experimental shear rate region. The discrepancy between the simulated and experimental values is attributed to the short sampling time and the small system size in the MD simulation.

Original languageEnglish
Pages (from-to)151-158
Number of pages8
JournalJournal of Non-Crystalline Solids
Volume119
Issue number2
DOIs
Publication statusPublished - Apr 2 1990
Externally publishedYes

Fingerprint

Shear viscosity
Molecular dynamics
Molten materials
Viscosity
viscosity
molecular dynamics
shear
Einstein equations
Computer simulation
simulation
Silicates
Shear thinning
Shear flow
shear thinning
Temperature
Shear deformation
Anions
Negative ions
shear flow
Sampling

ASJC Scopus subject areas

  • Ceramics and Composites
  • Electronic, Optical and Magnetic Materials

Cite this

Molecular dynamics study on the shear viscosity of molten Na2O·2SiO2. / Ogawa, Hiroshi; Shiraishi, Yutaka; Kawamura, Katsuyuki; Yokokawa, Toshio.

In: Journal of Non-Crystalline Solids, Vol. 119, No. 2, 02.04.1990, p. 151-158.

Research output: Contribution to journalArticle

Ogawa, Hiroshi ; Shiraishi, Yutaka ; Kawamura, Katsuyuki ; Yokokawa, Toshio. / Molecular dynamics study on the shear viscosity of molten Na2O·2SiO2. In: Journal of Non-Crystalline Solids. 1990 ; Vol. 119, No. 2. pp. 151-158.
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