Transport Properties of Anisotropic Polar Fluids:2. Dipolar Interaction

TL;DR

This study uses molecular dynamics simulations to analyze how anisotropy and dipole moments affect the transport properties of dipolar fluids, providing comprehensive data across various elongations and dipole strengths.

Contribution

It systematically investigates the influence of elongation and dipole moment on transport properties of dipolar fluids using Green-Kubo formalism and molecular dynamics.

Findings

Transport properties vary systematically with elongation and dipole moment.

Error margins are below 3% for self-diffusion, 8% for shear viscosity, and 12% for thermal conductivity.

Data covers entire relevant parameter range for real fluids.

Abstract

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 1 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.