화학공학소재연구정보센터
Fluid Phase Equilibria, Vol.482, 38-47, 2019
Transport properties of the Lennard-Jones truncated and shifted fluid from non-equilibrium molecular dynamics simulations
The thermal conductivity lambda, shear viscosity n, and self-diffusion coefficient D of the Lennard-Jones fluid truncated and shifted at the cut-off radius r(c) = 2.5 sigma (LJTS fluid) are determined for a wide range of liquid and supercritical states (T* = [0.6, 10.0] and rho* = [0.2,1.2]). The simulations are carried out using a non-equilibrium molecular dynamics (NEMD) method that was introduced recently and in which two gradients are applied simultaneously. It is shown that the two-gradient method is well-suited for studies of liquid and supercritical states. Data for lambda, eta, and D for about 350 state points are reported. Two variants of the simulation method, which differ in the accuracy and efficiency, are explored and found to yield consistent data. Correlations for lambda, eta, and D-p of the LJTS fluid are provided. The data and the correlations are compared to literature data of Lennard-Jones (LJ) type fluids and good agreement is observed. The truncation of the LJ potential causes a slight increase in D, while it has no significant effect on lambda and eta. (C) 2018 Elsevier B.V. All rights reserved.