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晶体的熵多粒子关联展开

Entropy Multiparticle Correlation Expansion for a Crystal.

作者信息

Prestipino Santi, Giaquinta Paolo V

机构信息

Dipartimento di Scienze Matematiche ed Informatiche, Scienze Fisiche e Scienze della Terra, Università degli Studi di Messina, Viale F. Stagno d'Alcontres 31, 98166 Messina, Italy.

出版信息

Entropy (Basel). 2020 Sep 13;22(9):1024. doi: 10.3390/e22091024.

DOI:10.3390/e22091024
PMID:33286793
原文链接:https://pmc.ncbi.nlm.nih.gov/articles/PMC7597117/
Abstract

As first shown by H. S. Green in 1952, the entropy of a classical fluid of identical particles can be written as a sum of many-particle contributions, each of them being a distinctive functional of all spatial distribution functions up to a given order. By revisiting the combinatorial derivation of the entropy formula, we argue that a similar correlation expansion holds for the entropy of a crystalline system. We discuss how one- and two-body entropies scale with the size of the crystal, and provide fresh numerical data to check the expectation, grounded in theoretical arguments, that both entropies are extensive quantities.

摘要

正如H. S. 格林在1952年首次表明的那样,相同粒子的经典流体的熵可以写成多粒子贡献的总和,其中每一项都是所有空间分布函数到给定阶数的独特泛函。通过重新审视熵公式的组合推导,我们认为晶体系统的熵也有类似的关联展开。我们讨论了一体熵和二体熵如何随晶体大小缩放,并提供了新的数值数据来检验基于理论论证的预期,即这两种熵都是广延量。

https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ed64/7597117/8386963236e6/entropy-22-01024-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ed64/7597117/a86107b3542a/entropy-22-01024-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ed64/7597117/aaeb1851a089/entropy-22-01024-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ed64/7597117/8386963236e6/entropy-22-01024-g003.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ed64/7597117/a86107b3542a/entropy-22-01024-g001.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ed64/7597117/aaeb1851a089/entropy-22-01024-g002.jpg
https://cdn.ncbi.nlm.nih.gov/pmc/blobs/ed64/7597117/8386963236e6/entropy-22-01024-g003.jpg

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引用本文的文献

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Statistical Mechanics and Thermodynamics of Liquids and Crystals.液体与晶体的统计力学和热力学
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本文引用的文献

1
Residual Multiparticle Entropy for a Fractal Fluid of Hard Spheres.硬球分形流体的剩余多粒子熵
Entropy (Basel). 2018 Jul 23;20(7):544. doi: 10.3390/e20070544.
2
Computation of the equilibrium three-particle entropy for dense atomic fluids by molecular dynamics simulation.通过分子动力学模拟计算稠密原子流体的平衡三体熵。
J Chem Phys. 2019 Oct 28;151(16):164102. doi: 10.1063/1.5124715.
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Configurational entropy of glass-forming liquids.玻璃形成液体的构型熵。
J Chem Phys. 2019 Apr 28;150(16):160902. doi: 10.1063/1.5091961.
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Determination of onset temperature from the entropy for fragile to strong liquids.由熵确定从脆弱液体到强液体的转变温度。
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