期刊
JOURNAL OF PHYSICAL CHEMISTRY B
卷 104, 期 20, 页码 4951-4957出版社
AMER CHEMICAL SOC
DOI: 10.1021/jp992913p
关键词
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As a part of the COMPASS force field development, a number of small inorganic molecules were parametrized for condensed-phase applications. Using a simple valence model coupled with Coulomb energy and Lennard-Jones 9-6 functional terms, the parameters were optimized to yield accurate prediction of structural, vibrational, and thermophysical properties for these molecules. Extended validation on liquid nitrogen (N-2) and carbon dioxide (CO2) in normal and supercritical conditions demonstrates that the present force field is capable of predicting various thermophysical properties in a very broad range of experimental conditions.
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