Structural and thermodynamics properties of pure phase alkanes, monoamides and alkane/monoamide mixtures with an ab initio based force-field model
Abdelmounaim Failali,
Eléonor Acher,
Dominique Guillaumont
et al.
Abstract:A polarizable force-field (FF) model for short-and long-alkane chains and amide derivatives was constructed based solely on accurate quantum chemical (QC) calculations. First, the FF model accuracy was accessed by performing molecular dynamics (MD) simulations to calculate liquid-phase thermodynamic and structural properties for alkanes, for which experimental data are available. Second, The FF was then used to perform molecular dynamics simulations to calculate thermodynamic, structural and excess properties … Show more
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