Simulations of a Neutral Complex (\(^-\)OH, H\(_3\)O \(^+\))
Year: 2025
Type: article
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.
Author: F. Benyettou
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: diamond
OpenAlex ID: W4411123011