title: A linear-scaling self-consistent generalization of the multistate empirical valence bond method for multiple excess protons in aqueous systems.
abstract: An extension to the multistate empirical valence bond (MS-EVB) method is presented in this paper that is capable of treating multiple excess protons within the context of molecular-dynamics simulation. The computational cost of the method scales linearly with respect to the number of excess protons. Calculations for a 0.44 M HCl systems are carried out to illustrate the multiproton extension of the MS-EVB method. A significant decrease in the Eigen-type H(9)O(4)(+) cation is observed in the contact ion-pair configuration formed between Cl(-) and hydronium ions.
authors.affiliation: Department of Chemistry, Center for Biophysical Modeling and Simulation, University of Utah, Salt Lake City, Utah 84112-0850, USA.
authors.forename: Feng
authors.initials: F
authors.lastname: Wang
authors.forename: Gregory A
authors.initials: GA
authors.lastname: Voth