Free Energy Calculation Using Mayer Cluster Expansion and Fluctuation Free Integration
Please always quote using this 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.
Author: | Burcu Tunga, Marcus Weber |
---|---|
Document Type: | ZIB-Report |
MSC-Classification: | 82-XX STATISTICAL MECHANICS, STRUCTURE OF MATTER |
CCS-Classification: | G. Mathematics of Computing |
PACS-Classification: | 50.00.00 PHYSICS OF GASES, PLASMAS, AND ELECTRIC DISCHARGES |
Date of first Publication: | 2012/10/12 |
Series (Serial Number): | ZIB-Report (12-35) |
ISSN: | 1438-0064 |