Dielectric properties of pyridine derivative-water clusters: Molecular dynamics simulation

We analyzed the dielectric properties of pyridine derivative-water clusters using the external field method with reaction field approximations. The average dipole moment along the direction of applied field, (M), linearly increases with certain field strengths. The reinterpretation of the Kirkwood factor Gk and A associated with the static electric field is imperative. The external field method is more accurate for molecular liquids with dipole moments whereas the fluctuation method yields better performance for molecules with large permanent dipole moments. Finally, we find that the static electric field can prolong lifetimes of hydrogen bonds and increase the average hydrogen-bond number. (C) 2017 Elsevier B.V. All rights reserved.