OneDMin: A code for calculating Lennard-Jones parameters from intermolecular potentials via one-dimensional minimizations
Ahren W. Jasper, Jim A. Miller, Kevin B. Moore III
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Lennard-Jones parameters are calculated from full-dimensional intermolecular potentials via one-dimensional minimizations averaged over the colliding partners' relative orientations. This method includes the effect of local anisotropy in the interaction potential and was shown to lead to very accurate predictions of Lennard-Jones collision rates as compared with tabulated values and with higher-level classical diffusion coefficients.
(1) A. W. Jasper and J. A. Miller, "Lennard-Jones parameters for combustion and chemical kinetics modeling from full-dimensional intermolecular potentials," Combust. Flame, 161, 101 (2014).
(2) A. W. Jasper and J. A. Miller, OneDMin, July 2014.
This method was validated in Ref. 1 by comparisions with tabulated collision rates. It was further validated by comparisions with exact classical diffusion coefficients. See
(3) A. W. Jasper, J. A. Miller, and S. J. Klippenstein, "First-principles binary diffusion coefficients for H, H2, and four normal alkanes + N2," J. Chem. Phys. 141, 124313 (2014).
By default, the code makes use of the "universal" TB+exp/6 potential for hydrocarbons and atomic and diatomic baths described in
(4) A. W. Jasper and J. A. Miller, "Theoretical unimolecular kinetics for CH4 + M = CH3 + H + M in eight baths, M = He, Ne, Ar, Kr, H2, CO, N2, and CH4," J. Phys. Chem. A 115, 6438 (2011)
and validated for larger systems in
(5) A. W. Jasper, C. M. Oana, and J. A. Miller, "'Third-body' collision efficiencies for combustion modeling: Hydrocarbons in atomic and diatomic baths," Proc. Combust. Inst. 34 197-204 (2015).
Ahren Jasper [ajasper@anl.gov]