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A simulation method for calculating the absolute entropy and free energy of fluids: Application to liquid argon and water

The hypothetical scanning (HS) method is a general approach for calculating the absolute entropy and free energy by analyzing Boltzmann samples obtained by Monte Carlo (MC) or molecular dynamics techniques. With HS applied to a fluid, each configuration i of the sample is reconstructed by adding its...

Disgrifiad llawn

Wedi'i Gadw mewn:
Manylion Llyfryddiaeth
Prif Awduron: White, Ronald P., Meirovitch, Hagai
Fformat: Artigo
Iaith:Inglês
Cyhoeddwyd: National Academy of Sciences 2004
Pynciau:
Mynediad Ar-lein:https://ncbi.nlm.nih.gov/pmc/articles/PMC438959/
https://ncbi.nlm.nih.gov/pubmed/15197270
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1073/pnas.0308197101
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