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Second virial coefficients: a route to combining rules?

ABSTRACT The effect of combining rules on the second virial coefficient is systematically examined for a series of n-alkanes up to octane with the aim to assess the impact of the individual site–site interactions and to find potential general regularities. To describe the interactions of n-alkanes, we use the TraPPE-UA force field and examine the effect of deviations from the Lorentz–Berthelot combining rule, both separately for the energy and length scaling parameters of the Lennard-Jones potential, and for their combined change. The results reveal the different impacts of both site–site interactions and distance and energy scaling parameters on the cross virial coefficient, which can potentially be used in force field development. An attempt is also made to find a scaling that could provide a uniform result.