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 language | English |
|---|---|
| Pages (from-to) | 245-255 |
| Number of pages | 11 |
| Journal | Molecular Simulation |
| Volume | 6 |
| Issue number | 4-6 |
| DOIs | |
| Publication status | Published - May 1 1991 |
Keywords
- 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