Isothermal-isobaric computer simulations of melting and crystallization of a Lennard-Jones system
✍ Scribed by S. Nosé; F. Yonezawa
- Publisher
- Elsevier Science
- Year
- 1985
- Tongue
- English
- Weight
- 382 KB
- Volume
- 56
- Category
- Article
- ISSN
- 0038-1098
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The properties of liquid helium, liquid methane and liquid neon are calculated over a large range of temperature from classical molecular dynamics simulations. The molecular interactions are represented by Lennard -Jones pair potentials supplemented by quantum corrections following the Feynman -Hibb
## Abstract A novel method has been developed to generate volume fluctuations as required in isobaric‐isothermal Monte Carlo simulations of flexible (or semi‐flexible) chain molecules. While conventional global volume moves entail symmetric changes of the simulation box size, in the new method prop