TY - JOUR
T1 - Cutoff radius effect of isotropic periodic sum method for transport coefficients of Lennard-Jones liquid
AU - Takahashi, Kazuaki
AU - Yasuoka, Kenji
AU - Narumi, Tetsu
N1 - Funding Information:
This study was partially supported by the Core Research for Evolution Science and Technology (CREST) of the Japan Science and Technology Corporation (JST).
PY - 2007
Y1 - 2007
N2 - 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 3. The IPS method is an effective technique for estimating the transport coefficients of the Lennard-Jones liquid in a homogeneous system.
AB - 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 3. The IPS method is an effective technique for estimating the transport coefficients of the Lennard-Jones liquid in a homogeneous system.
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U2 - 10.1063/1.2775929
DO - 10.1063/1.2775929
M3 - Article
C2 - 17887861
AN - SCOPUS:34648823288
SN - 0021-9606
VL - 127
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 11
M1 - 114511
ER -