Recombination of bicarbonate ions in nanoscale water microenvironments: Atomistic models and rates | Poster Board #3201

Small microenvironments of water like droplets with 10 to 100,000 waters are fascinating cases where rate constants for ionic dissociation/recombination can strongly depend on radius and curvature of the droplet, interionic distance, and surface solvation of ions. These factors strongly influence the chemistry of water microenvironments in catalytic reactions, fuel cells, formation of minerals, etc. My presentation will discuss the atomistic models we use to simulate ion recombination in these systems, and our prediction about recombination reactions and rates of hydronium with hydroxide and bicarbonate ions in water droplets of size 1000 to 18000 waters.