A molecular dynamics simulation of na2o-2sio2 - k2o-2sio2 melts - effect of basic

Cell Size, Katsuyuki Kawamura

Research output: Contribution to journalArticle

13 Citations (Scopus)

Abstract

A pseudo-binary alkali disilicate liquid system, Na2O2SiO2 - K2O-2SiO2, was investigated by means of molecular dynamics (MD) simulations. Enthalpy of mixing, diffusion coefficient of component ions, etc. revealed their nonlinear mixing properties. The negative deviation of enthalpy of mixing was observed by the present MD calculations as well as by the experimental results. The behaviour of the systems with different number of atoms (450:small and 900:large) in a MD basic cell was investigated, and it was concluded that the small system is insufficient to investigate both static and dynamic properties with the present interatomic potential model.

Original languageEnglish
Pages (from-to)245-255
Number of pages11
JournalMolecular Simulation
Volume6
Issue number4-6
DOIs
Publication statusPublished - May 1 1991
Externally publishedYes

Fingerprint

Molecular Dynamics Simulation
Molecular dynamics
molecular dynamics
Molecular Dynamics
Enthalpy
Computer simulation
enthalpy
Interatomic Potential
simulation
Alkalies
Dynamic Properties
dynamic characteristics
Diffusion Coefficient
alkalies
Deviation
diffusion coefficient
Liquid
Ions
Binary
deviation

Keywords

  • alkali silicate
  • mixing property
  • Molecular dynamics simulation
  • oxide melt

ASJC Scopus subject areas

  • Chemical Engineering(all)
  • Information Systems
  • Materials Science(all)
  • Modelling and Simulation
  • Condensed Matter Physics
  • Chemistry(all)

Cite this

A molecular dynamics simulation of na2o-2sio2 - k2o-2sio2 melts - effect of basic. / Size, Cell; Kawamura, Katsuyuki.

In: Molecular Simulation, Vol. 6, No. 4-6, 01.05.1991, p. 245-255.

Research output: Contribution to journalArticle

Size, Cell ; Kawamura, Katsuyuki. / A molecular dynamics simulation of na2o-2sio2 - k2o-2sio2 melts - effect of basic. In: Molecular Simulation. 1991 ; Vol. 6, No. 4-6. pp. 245-255.
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