Fully atomistic molecular-mechanical model of liquid alkane oils: Computational validation

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Tsvetan K Zahariev1, Radomir I Slavchov1, Alia V Tadjer1

  • 1Department of Physical Chemistry, University of Sofia, Faculty of Chemistry and Pharmacy, 1 James Bourchier blvd., 1164, Sofia, Bulgaria.

Journal of Computational Chemistry
|February 21, 2014
PubMed

Keywords:
cavities distributionliquid structuremolecular dynamics simulationsn‐alkane oilsthermodynamic propertiestransport coefficients

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