The structure, dynamics, and transport properties of electrolyte solutions, including acids and bases, is critically important to aqueous solution chemistry. The role of counterions in the mobility of aqueous alkali hydroxide solutions is not well understood. Recent experiments show that the diffusion of CsOH is about 40% faster than LiOH, which results in a Hofmeister series where hydroxide diffusion exhibits the trend: LiOH &lt; NaOH  KOH &lt; CsOH. <i>Ab initio</i> molecular dynamics (AIMD) simulations and vibrational frequency calculations show that the formation of solvent-shared ion pairs depends sensitively on the identity of the counterion and has a significant impact on the spectroscopy and diffusion of hydroxide solutions.<br/>

Counterion effects on aqueous hydroxide mobility

2019 Fall National Meeting

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