Molecular Dynamics Simulations on trans- and cis-Decalins: The Effect of Partial Atomic Charges and Adjustment of "Real Densities"

Roman Eremin, Kholmirzo Kholmurodov, Mikhail Avdeev, Viktor Petrenko, Kenji Yasuoka


A molecular dynamics (MD) simulation of the organic compounds trans- and cis-decalin is performed with the adjustment of their experimentally observed densities. For a trans-decalin model system, the energy and structural properties are studied for different atomic charge distributions. The relationship between the main interaction forces (Coulombic and van der Waals) of the trans- and cis-decalin systems has been examined, and the status of the molecular forces governing the nature of the processes in the crystal or liquid phases has been established. The obtained results on the density peculiarities are interpreted in terms of a non-uniform charge distribution and van der Waals forces efficiently inhibiting the electrostatic ones. Possible applications of the obtained MD simulations results in magnetic fluid physics are discussed.

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International Journal of Chemistry   ISSN 1916-9698 (Print)   ISSN 1916-9701 (Online)

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