화학공학소재연구정보센터
Fluid Phase Equilibria, Vol.249, No.1-2, 131-139, 2006
Transport properties of anisotropic polar fluids 2. Dipolar interaction
Equilibrium molecular dynamics simulation and the Green-Kubo formalism were used to calculate self-diffusion coefficient, shear viscosity, and thermal conductivity for 38 different dipolar two-center Lennard-Jones fluids along the bubble line and in the homogeneous liquid. It was systematically investigated how anisotropy, i.e. elongation, and dipole momentum influence the transport properties. The reduced elongation L* was varied from 0 to I and the reduced squared dipole momentum was varied depending on the elongation as follows: for spherical fluids (L* = 0) from mu(*2) = 0 to 20, for L* = 0.2 from mu*(2) = 0 to 16, and for L* = 0.4 and above from mu(*2) = 0 to 12. This represents the entire range in which parameters for real fluids are expected. The statistical uncertainty of the reported data varies with transport property, for self-diffusion coefficient data the error bars are typically lower than 3%, for shear viscosity and thermal conductivity they are about 8 and 12%, respectively. (c) 2006 Elsevier B.V. All rights reserved.