Use of test particle calculations for th
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Hill, J๏ฟฝrg-R.
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Article
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1997
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John Wiley and Sons
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English
โ 268 KB
๐ 2 views
Test particle calculations are employed to derive van der Waals parameters for methane. It is shown that it is possible to derive these parameters completely based on ab initio calculations. The newly derived parameters are tested in molecular dynamics calculations of liquid methane and the results