摘要 : Vapour pressures of organic materials can be predicted to high levels of accuracy using cohesive energies and solubility parameters derived from molecular dynamics simulations that use good forcefields. It is found that over 90% o... 展开
作者 | Paul~ PKC |
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作者单位 | |
期刊名称 | 《Organic & biomolecular chemistry》 |
页码/总页数 | p. 1176-1179 / 4 |
语种/中图分类号 | 英语 / O64 |
关键词 | MONTE-CARLO METHODS PHASE-EQUILIBRIA SOLUBILITY PARAMETERS COMPUTER-SIMULATIONS FORCE-FIELD TEMPERATURE CONSTANT LIQUID FLUIDS WATER |
馆藏号 | O-104 |