Direct entropy calculation from computer simulation of liquids
โ Scribed by Andras Baranyai; Denis J. Evans
- Book ID
- 115987436
- Publisher
- Elsevier Science
- Year
- 1990
- Tongue
- English
- Weight
- 193 KB
- Volume
- 117-118
- Category
- Article
- ISSN
- 0022-3093
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
A new approximate method for cakulating entropy with ccrnputer simuIation methods is proposed. The sampling probabihty of an equihbrium system confiiration is calculated by means of the frequency of occurrence of what we call here local states (reIated to the state o\* the particle and its neighbors
Computer smuhuon of molecuk dynarmcs m the Lcnnard-Jones model of hquld argon at the rnple pomt dennty has been used to calculate depoktsed scattenng tntenstties based on a patrwsc-addtttve dipole-induced-dtpole mechamsm It 1s shon n that huge systemattc errors anse from boundary effects as a result