A critical evaluation of Lennard–Jones and Stockmayer potential parameters and of some correlation methods

Abstract

Published values for the potential parameters σ and ε/k of the Lennard–Jones (12–6) and Stockmayer (12–6–3) potentials as based on viscosity measurements are reviewed, with particular reference to the problem of indeterminacy inherent to such calculations. A number of correlation techniques, calibrated on viscosity-based potential parameters, are critically reviewed; where possible, priority rules for the use of these correlations have been developed. In addition, several other criteria (i.e. not based on viscosity data) for the acceptance or rejection of σ and ε/k parameter values are also discussed. Upon application of the various criteria and priority rules it has been possible to give recommended σ and ε/k parameter values for 75 molecules.