chapensk
Estimation of Gas Properties from the Lennard-Jones Potential
Description
Estimation of gas transport properties (viscosity, diffusion, thermal conductivity) using Chapman-Enskok theory (Chapman and Larmor 1918, <doi:10.1098/rsta.1918.0005>) and of the second virial coefficient (Vargas et al. 2001, <doi:10.1016/s0378-4371(00)00362-9>) using the Lennard-Jones (12-6) potential. Up to the third order correction is taken into account for viscosity and thermal conductivity. It is also possible to calculate the binary diffusion coefficients of polar and non-polar gases in non-polar bath gases (Brown et al. 2011, <doi:10.1016/j.pecs.2010.12.001>). 16 collision integrals are calculated with four digit accuracy over the reduced temperature range [0.3, 400] using an interpolation function of Kim and Monroe (2014, <doi:10.1016/j.jcp.2014.05.018>).
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