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Monte Carlo simulations of racemic liquid mixtures: thermodynamic properties and local structure

Authors: S. Claassen; Margot J. Vlot; J.P. van der Eerden; H. E. A. Huitema;

Monte Carlo simulations of racemic liquid mixtures: thermodynamic properties and local structure

Abstract

NPT Monte Carlo simulations of racemic mixtures were performed on a simplified model for the enantiomers. The molecules were spheres of equal size, interacting via a modified LennardJones potential. The interaction strength and the optimum distance between heterochiral molecules (D and L) differed (by a factor e and a factor s, respectively) from the homochiral values (D and D or L and L). Chemical potentials, enthalpies and orientational bond order parameters Q l were calculated for a lot of racemic liquid mixtures. Weak heterochiral interactions (e 1 both had a negative excess entropy, showing ordering. This effect was outweighed by a large negative excess enthalpy, and in total they had a negative excess Gib...

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citations
This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Citations provided by BIP!
popularity
This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.
BIP!Popularity provided by BIP!
influence
This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).
BIP!Influence provided by BIP!
impulse
This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.
BIP!Impulse provided by BIP!
25
Average
Top 10%
Top 10%
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