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Unlike Lennard–Jones parameters for vapor–liquid equilibria

✍ Scribed by Thorsten Schnabel; Jadran Vrabec; Hans Hasse


Publisher
Elsevier Science
Year
2007
Tongue
English
Weight
510 KB
Volume
135
Category
Article
ISSN
0167-7322

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Obtaining accurate Lennard᎐Jones L-J parameters is a vital part of the optimization of empirical force fields due to their significant contribution to condensed-phase properties. We present a novel approach to optimize L-J parameters via the use of ab initio data on interactions between rare gas ato