Lennard-Jones Parameters

Combining rules for Lennard-Jones parameters for bimolecular collisions, A + B

sigma_AB = 1/2 x [sigma_A + sigma_B]

(epsilon/k_B)_AB = [(epsilon/k_B)_A x (epsilon/k_B)_B]^1/2

Lennard-Jones Parameters for common species

Ref:

• • Poling, B. E.; Prausnitz, J. M.; Connell, O. J. P. The Properties of Gases and Liquids; McGraw-Hill: New York, 2000.

  • http://clasp-research.engin.umich.edu/multiwell/?url=multiwell/

L-J Parameter Calculation:

• OneDMin by Ahren Jasper, http://tcg.cse.anl.gov/papr/codes/onedmin.html

Estimation: A quick and dirty way to estimate the L-J parameters is from similar molecules (e.g., molecules having similar molecular mass)

• • The available data can be found at https://combustion.llnl.gov/archived-mechanisms/alkanes/isooctane-version-2