Molecular dynamics simulations of Na2Si4O9 liquid at high pressure

Jason Diefenbacher, Paul F. McMillan, George Wolf

Research output: Contribution to journalArticle

21 Citations (Scopus)

Abstract

Molecular dynamics (MD) simulations are used to investigate the structural and transport properties of Na2Si4O9 liquid as a function of pressure. Simulations were performed at 6000 K at a variety of pressures, ranging from 1 atm to 100 GPa. The calculated oxygen self-diffusivity increases with increasing pressure, up to approximately 10-15 GPa, as found in previous simulations and experimental studies. Above this pressure, the O2- diffusivity decreases slightly with increasing pressure. From the MD results, we distinguish two distinct mechanisms for the pressure-induced coordination change of silicon. The first, occurring in the lower pressure regime, below 15 GPa, involves formation of [5]Si species via a reaction with the nonbridging oxygen atoms. The second mechanism occurs at high pressures via a reaction of the bridging oxygen atoms and results in the formation of [3]O species.

Original languageEnglish (US)
Pages (from-to)3003-3008
Number of pages6
JournalJournal of Physical Chemistry B
Volume102
Issue number16
StatePublished - Apr 16 1998

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Molecular dynamics
molecular dynamics
Computer simulation
Liquids
liquids
simulation
diffusivity
oxygen atoms
Oxygen
Atoms
Silicon
low pressure
transport properties
Transport properties
Structural properties
silicon
oxygen

ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Molecular dynamics simulations of Na2Si4O9 liquid at high pressure. / Diefenbacher, Jason; McMillan, Paul F.; Wolf, George.

In: Journal of Physical Chemistry B, Vol. 102, No. 16, 16.04.1998, p. 3003-3008.

Research output: Contribution to journalArticle

Diefenbacher, J, McMillan, PF & Wolf, G 1998, 'Molecular dynamics simulations of Na2Si4O9 liquid at high pressure', Journal of Physical Chemistry B, vol. 102, no. 16, pp. 3003-3008.
Diefenbacher, Jason ; McMillan, Paul F. ; Wolf, George. / Molecular dynamics simulations of Na2Si4O9 liquid at high pressure. In: Journal of Physical Chemistry B. 1998 ; Vol. 102, No. 16. pp. 3003-3008.
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