The Reactivity-Enhancing Role of Water Clusters in Ammonia Aqueous Solutions.

ABSTRACT: Among the many prototypical acid-base systems, ammonia aqueous solutions hold a privileged place, owing to their omnipresence in various planets and their universal solvent character. Although the theoretical optimal water-ammonia molar ratio to form NH₄⁺ and OH^- ion pairs is 50:50, our ab initio molecular dynamics simulations show that the tendency of forming these ionic species is inversely (directly) proportional to the amount of ammonia (water) in ammonia aqueous solutions, up to a water-ammonia molar ratio of ∼75:25. Here we prove that the reactivity of these liquid mixtures is rooted in peculiar microscopic patterns emerging at the H-bonding scale, where the highly orchestrated motion of 5 solvating molecules modulates proton transfer events th

SUBMITTER: Cassone G 

PROVIDER: S-EPMC10494223 | biostudies-literature | 2023 Sep

REPOSITORIES: biostudies-literature