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Equilibrium molecular dynamics calculation of the transport properties of HFC-134a
Nobutaka Kumasaka, Yuji Nagasaka

Viscosity and thermal conductivity of HFC-134a have been calculated by means of equilibrium molecular dynamics (EMD). For the calculation of the transport properties by EMD, generalised Einstein equations were compared with Green – Kubo equations and the applicability of the former for engineering purposes was demonstrated. Even with the two-centre Lennard-Jones potential model, the calculated gaseous and liquid viscosities and thermal conductivities agreed with experimental data within 10% – 20%, except for the gaseous thermal conductivity.

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