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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 12, Number 3
BKCSDE 12(3)
March 20, 1991

Title	Non-equilibrium Molecular Dynamics Simulations of Thermal Transport Coefficients of Liquid Water
Author	Song Hi Lee*, Gyeong Keun Moon, Sang Gu Choi
Keywords
Abstract	In a recent paper we reported equilibrium (EMD) and non-equilibrium (NEMD) molecular dynamics simulations of liquid argon using the Green-Kubo relations and NEMD algorithms to calculate the thermal transport coefficients-the self-diffusion coefficient, shear viscosity, and thermal conductivity. The overall agreement with experimental data is quite good. In this paper the same technique is applied to calculate the thermal transport coefficients of liquid water at 298.15 K and 1 atm using TIP4P model for the interaction between water molecules. The EMD results show difficulty to apply the Green-Kubo relations since the time-correlation functions of liquid water are oscillating and not decaying rapidly enough except the velocity auto-correlation function. The NEMD results are found to be within approximately ± 30-40% error bars, which makes it possible to apply the NEMD technique to other molecular liquids.
Page	315 - 322
Full Text	PDF

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