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

Cell Size, Katsuyuki Kawamura

Research output: Contribution to journalArticlepeer-review

6 Citations (Scopus)


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
Issue number4-6
Publication statusPublished - May 1 1991


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

ASJC Scopus subject areas

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


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