Cutoff radius effect of isotropic periodic sum method for transport coefficients of Lennard-Jones liquid.
Cutoff radius effect of isotropic periodic sum method for transport coefficients of Lennard-Jones liquid.
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Lennard-Jones 液体输运系数各向同性周期和法的截止半径效应。
DOI：
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发表时间：
2007
影响因子：
4.4
通讯作者：
T. Narumi
中科院分区：
文献类型：
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作者：
Kazuaki Z. Takahashi;K. Yasuoka;T. Narumi
采用Lennard-Jones （LJ）液体的分子动力学模拟来比较各向同性周期和（IPS）方法[X]。B. R. Brooks， J. Chem。物理学报，122,044107(2005)]，可以减少远程相互作用的计算成本，如Lennard-Jones和Coulombic相互作用，传输系数包括自扩散系数，体粘度和导热系数的截止方法。如果IPS方法的LJ势的截止距离大于3 σ，则可以较准确地估计出自扩散系数、体粘度和导热系数。IPS方法是估计均匀体系中Lennard-Jones液体输运系数的一种有效方法。
Molecular dynamics simulations of a Lennard-Jones (LJ) liquid were applied to compare the isotropic periodic sum (IPS) method [X. Wu and B. R. Brooks, J. Chem. Phys. 122, 044107 (2005)], which can reduce the calculation cost of long-range interactions, such as the Lennard-Jones and Coulombic ones, with the cutoff method for the transport coefficients which includes the self-diffusion coefficient, bulk viscosity, and thermal conductivity. The self-diffusion coefficient, bulk viscosity, and thermal conductivity were estimated with reasonable accuracy if the cutoff distance of the LJ potential for the IPS method was greater than 3sigma. The IPS method is an effective technique for estimating the transport coefficients of the Lennard-Jones liquid in a homogeneous system.