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Transport Properties of Anisotropic Polar Fluids: 1. Quadrupolar Interaction by Fernandez, G. A.; Vrabec, J.; Hasse, H. is a scholarly article available to read on EtoBox.

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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.

Author

Fernandez, G. A.; Vrabec, J.; Hasse, H.

Published

2009

Language

EN