The Open Physical Chemistry Journal

2010, 4 : 10-16
Published online 2010 June 17. DOI: 10.2174/1874067701004010010
Publisher ID: TOPCJ-4-10

Molecular Dynamics Study of the Effect of Electrostatic Interactions on the Biphenyl Structure in the Active HNO Solvent

Kholmirzo Kholmurodov , Alena Chulkova and Kenji Yasuoka
Joint Institute for Nuclear Research, Dubna International University, 141980, Dubna, Moscow Region, Russia;

ABSTRACT

An analysis of the molecular dynamics (MD) of the biphenyl molecular complex in an acidic solution has been performed. The aim of this work is to study the influence of the electrostatic (Coulomb) forces on the dynamical and structural behavior of the biphenyl molecules interacting with the HNO3 solvent. The temperature and energy characteristics and the phase transition of the biphenyl molecule point to the existence of a critical charge number for the HNO3 acid particles that control the interaction process.

Keywords:

Molecular dynamics simulations, biphenyl molecule, active solvent, phase transition..