Simulations of a Neutral Complex (\(^-\)OH, H\(_3\)O \(^+\))
F. Benyettou *
Chemistry Department, University of Mohamed Boudiaf, USTO -BP 1505 El Mnaouer -ORAN, Algeria and Department Science Technology, Applied Hydrology Laboratory, University Ain Temouchent, Bellabes Sidi Road, PO Box 284 Ain Temouchent (46000), Algeria.
*Author to whom correspondence should be addressed.
Abstract
Using molecular dynamics, we studied the temporal evolution of the molecular system (-OH, H3O+). We simulated a new model (Model 1) of atomic force fields, which we compared to others (TIP3P, COSMO, SPC/E) with fixed charges.
We found that the diffusion of hydroxide (-OH) is primarily vehicular, and that of hydronium (H3O+) is structural.
Keywords: Water, the hydrogen bond, TIP3P, SPC / E, molecular dynamics