title: Comparative proton transfer efficiencies of hydronium and hydroxide in aqueous solution: proton transfer vs Brownian motion.
abstract: With the help of QM/EFP-MD with modern correlated quantum theories, distinctly different proton transport dynamics for hydronium and hydroxide ions was revealed. The efficiency of proton transfer for hydronium was found to be significantly higher than that for hydroxide, and the difference in efficiency increased as the temperature was lowered. This difference in dynamics suggests that molecular Brownian diffusion may play an important role in hydroxide transport. Our theoretical findings are consistent with recent experimental observations of proton transfer in amorphous solid water.
authors.affiliation: Department of Chemistry and Green-Nano Materials Research Center, College of Natural Sciences, Kyungpook National University , Taegu 702-701, Republic of Korea.
authors.forename: Nizam
authors.initials: N
authors.lastname: Uddin
authors.forename: Jeongmin
authors.initials: J
authors.lastname: Kim
authors.forename: Bong June
authors.initials: BJ
authors.lastname: Sung
authors.forename: Tae Hoon
authors.initials: TH
authors.lastname: Choi
authors.forename: Cheol Ho
authors.initials: CH
authors.lastname: Choi
authors.forename: Heon
authors.initials: H
authors.lastname: Kang
mesh_terms: D001391:Azo Compounds / Q000737:chemistry; D004735:Energy Transfer; D006860:Hydrogen Bonding; D006878:Hydroxides / Q000737:chemistry*; D008956:Models, Chemical; D056004:Molecular Dynamics Simulation; D009281:Naphthalenes / Q000737:chemistry; D009861:Onium Compounds / Q000737:chemistry*; D010100:Oxygen / Q000737:chemistry; D011336:Probability; D011522:Protons; D011789:Quantum Theory; D013696:Temperature; D013995:Time; D014867:Water / Q000737:chemistry*
chemical_list: D001391:Azo Compounds; D006878:Hydroxides; D009281:Naphthalenes; D009861:Onium Compounds; D011522:Protons; D014867:Water; C027727:hydronium ion; C031356:hydroxide ion; C016118:Sudan Black B; D010100:Oxygen