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Monte Carlo simulations of the interlamellar spacing in model n-alkane crystals

Authors: Mark R. McGann; Daniel J. Lacks;

Monte Carlo simulations of the interlamellar spacing in model n-alkane crystals

Abstract

Monte Carlo simulations are carried out on a simple one-dimensional model of n-alkane crystals to investigate the chain length dependence of the interlamellar spacing, which has implications with regard to the Raman spectra of n-alkane crystals. The results of these simulations show no significant chain length dependence for the interlamellar spacing. A quasiharmonic analysis reveals that the absence of a chain-length dependence is due to a cancellation of the effects of the intrachain vibrations, which act to increase the interlamellar spacing for longer chain lengths, by the effects of interchain vibrations, which act to decrease the interlamellar spacing for longer chain lengths.

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selected citations
These citations are derived from selected sources.
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!
2
Average
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