DIRECT ENTROPY CALCULATION FROM COMPUTER-SIMULATION OF LIQUIDS
DIRECT ENTROPY CALCULATION FROM COMPUTER-SIMULATION OF LIQUIDS
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DOI：
10.1103/physreva.40.3817
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发表时间：
1989-10-01
影响因子：
2.9
通讯作者：
EVANS, DJ
中科院分区：
文献类型：
--
作者：
BARANYAI, A;EVANS, DJ
我们开发和测试一个直接的方法来计算两个粒子的过剩熵的正则系综。该方法基于熵的系统扩展为一体、二体、三体等，捐款.与早期的正则系综方法不同，所得的熵表达式是局部的。结果表明，在液体密度，三体（和更高）的条款是小的，但不可忽略。最大的差异被发现在中间密度。
We develop and test a direct method for computing two-particle excess entropies in the canonical ensemble. The method is based on a systematic expansion of the entropy into one-body, two-body, three-body, etc., contributions. Unlike earlier canonical ensemble methods the resulting expressions for the entropy are local. It is shown that, at liquid densities, the three-body (and higher) terms are small but not negligible. The largest discrepancies are found at intermediate densities.