A dissociative water model is presented. It was developed using accurate <i>ab initio</i> data. This is a first step in the determination of force fields that can be used in the simulation of hydration reactions with or without catalysts. This talk will present the thermodynamics and dynamical properties of water as obtained from this model.

New dissociative water model

253rd National Meeting (2017)

The official archive and repository for all ACS Meetings & Expositions abstracts and select posters or presentations.