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Computational Study of Autoionization in Liquid Water
Different studies in Chemistry deal with rare and unique events of chemical dissociation. Among those is separation or breaking up of the water molecule into liquid water (Chandler et al. 245). This reaction is also termed as the core reaction for the determination the pH of a solution. However, the dynamics and dissociation mechanism have been explained through different routes. This paper looks at the computation dynamics and dissociative mechanism of the water molecule through TIS and CP2K methods.
The dissociative chemistry of the water molecule with acid-based chemical equilibria and is a substantial factor in determining the pH of water. Geissler et al. (2121) have noted that any random water molecules dissociate into liquid water thereby generating a hydroxide (OH-) ion and a hydronium ion (H3O+) within a 10-hour time span. The event occurs for femtosecond scale based on molecular motions. However, Eigen and De Maeyer (986) have argued that the formation of intermediate state together with ionic diffusions is a relatively “facile” phenomenon.
A similar study was also conducted by Aziz et al. (89-91) that addressed the recombination aspects of hydroxide (OH-) ions and hydronium ions (H3O+). However, the paper used Grotthuss dynamic simulation model for assessing the recombination mechanism of the water molecule…
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