A stochastic description of pH within nanoscopic water pools

• DOI: 10.1016/j.xcrp.2023.101458
• Publication Date: 2023-06-16T04:29:17Z
• Authors: Sirui Li; Soonho Kwon; William A. Goddard; Frances A. Houle
• Keywords: Detailed balance

The nature of pH in a pure water pool that is too small to have continuous population ions formed by dissociation not settled. Here, we use stochastic kinetics simulations the reaction pools ranging from 103 1016 waters characterize ion lifetimes and populations. An availability coefficient defined quantify intermittent presence pairs during an arbitrary observation period used proposed definition for effective nanoscopic pools. converges bulk value 7 range 1010 waters. are found increase with increasing size due balance between their formation recombination kinetics, maximum near where bulk-like characteristics begin dominate continuously present.