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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...
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| Asıl Yazarlar: | , |
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| Materyal Türü: | Artigo |
| Dil: | Inglês |
| Baskı/Yayın Bilgisi: |
National Academy of Sciences
2004
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| Konular: | |
| Online Erişim: | 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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