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Finite-size effect at both high and low temperatures in molecular dynamics calculations of the self-diffusion coefficient and viscosity of liquid silica

Keith Refson

  Molecular dynamics simulations are performed at 6543 and 3310 K to investigate how the viscosity and self-diffusion coefficient scale with system size in the liquid BKS silica system.We find that at high temperature the finitesize effect on shear viscosity is negligible.However,the size effect on the diffusion coefficient still exists and scales linearly with I/N~(1/3),where N is the total number of particles in the system.At low temperature,the size effect on the viscosity becomes stronger than that on diffusion,and the logarithm of the viscosity and the diffusion coefficient scale linearly with 1/N.These results are consistent with previous theoretical developments,and demonstrate that the finite-size effect should be considered in both high- and low-temperature molecular dynamics simulations of liquid silica.……