Free Energy Calculation Using Mayer Cluster Expansion and Fluctuation Free Integration
Zitieren Sie bitte immer diese URN: urn:nbn:de:0297-zib-16031
- This work aims to develop a new algorithm to calculate the free energy of water molecules by using a deterministic way. For this purpose, we assume a closed system confined to a physical volume, having water molecules in gas phase. To calculate the free energy of this sytem we utilized Mayer cluster expansion and the fluctuation free integration method.
Verfasserangaben: | Burcu Tunga, Marcus Weber |
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Dokumentart: | ZIB-Report |
MSC-Klassifikation: | 82-XX STATISTICAL MECHANICS, STRUCTURE OF MATTER |
CCS-Klassifikation: | G. Mathematics of Computing |
PACS-Klassifikation: | 50.00.00 PHYSICS OF GASES, PLASMAS, AND ELECTRIC DISCHARGES |
Datum der Erstveröffentlichung: | 12.10.2012 |
Schriftenreihe (Bandnummer): | ZIB-Report (12-35) |
ISSN: | 1438-0064 |