Transport Properties of Anisotropic Polar Fluids: 1. Quadrupolar Interaction

TL;DR

This study uses molecular dynamics simulations to analyze how anisotropy and quadrupole interactions affect the transport properties of polar fluids, providing comprehensive data across a range of parameters.

Contribution

It systematically investigates the influence of elongation and quadrupole momentum on transport properties of quadrupolar fluids using extensive simulations.

Findings

Transport properties vary with anisotropy and quadrupole strength.

Data covers entire relevant parameter range for real fluids.

Uncertainty levels are quantified for each property.

Abstract

Equilibrium molecular dynamics simulation and the Green-Kubo formalism were used to calculate self-diffusion coefficient, shear viscosity,and thermal conductivity for 30 different quadrupolar two-center Lennard-Jones fluids along the bubble line and in the homogeneous liquid. It was systematically investigated how anisotropy, i.e. elongation, and quadrupole momentum influence the transport properties. The reduced elongation L* was varied from 0 to 0.8 and the reduced squared quadrupole momentum Q*2 from 0 to 4, i.e. in 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.