Isothermal molecular dynamics calculations for liquid salts
β Scribed by L.V. Woodcock
- Publisher
- Elsevier Science
- Year
- 1971
- Tongue
- English
- Weight
- 478 KB
- Volume
- 10
- Category
- Article
- ISSN
- 0009-2614
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β¦ Synopsis
The molecular dynamics algorithm of Verlet is extended to study dense neukai assemblies of charged particles under specified.V-T conditions. Thermodynamic quantities are obtained for liquid alkali chkrides at 1273Β°K which are in satisfactory agreement with experiment.
π SIMILAR VOLUMES
We review principles of non-Hamiltonian statistical mechanics and present a new set of equations and integration algorithm for isothermal-isobaric dynamics. The chief advantage of the present scheme is that it is somewhat simpler than previous methods. We perform numerical simulations to test the ac
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