Absolute Entropy and Free Energy of Pure Substances from Molecular Dynamics Simulations Using the Two-Phase Thermodynamic Model
碩士 === 國立臺灣大學 === 化學工程學研究所 === 99 === Presented in this thesis is a novel approach for calculating the free energy and absolute entropy of pure substances from molecular dynamic (MD) simulations based on the two-phase thermodynamic (2PT) method. This efficient method provides converged properties fr...
| Main Authors: | , |
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| Other Authors: | |
| Format: | Others |
| Language: | en_US |
| Published: |
2011
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| Online Access: | http://ndltd.ncl.edu.tw/handle/76940808933608311001 |