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arXiv 1208.0465cond-mat.softcond-mat.mtrl-sci
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截断对势系统中应力涨落形式弹性模量的脉冲修正

Impulsive correction to the elastic moduli obtained using the stress-fluctuation formalism in systems with truncated pair potential

H. Xu, J. P. Wittmer, P. Polińska, J. Baschnagel

摘要:

众所周知,在距离r_cut处对势的截断通常意味着对势的一阶导数的压力和其他力矩的脉冲修正。取决于r_cut的截断也可能是相关的高阶导数理论上显示的玻恩贡献的弹性模量使用的应力波动形式主义在d维。专注于各向同性液体的剪切模量G必须消失的建设,预测的修正进行了测试,分别为二进制混合物和多分散Lennard-Jones珠,d=3和d=2维。

英文摘要:

The truncation of a pair potential at a distance r_cut is well-known to imply in general an impulsive correction to the pressure and other moments of the first derivatives of the potential. That depending on r_cut the truncation may also be of relevance to higher derivatives is shown theoretically for the Born contributions to the elastic moduli obtained using the stress-fluctuation formalism in d dimensions. Focusing on isotropic liquids for which the shear modulus G must vanish by construction, the predicted corrections are tested numerically for binary mixtures and polydisperse Lennard-Jones beads in, respectively, d=3 and d=2 dimensions.

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