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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.

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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
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