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Structure and dynamics of phosphate ion in aqueous solution: An ab initio QMCF MD study
Author(s) -
Pribil Andreas B.,
Hofer Thomas S.,
Randolf Bernhard R.,
Rode Bernd M.
Publication year - 2008
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.20968
Subject(s) - ab initio , ion , aqueous solution , computational chemistry , dynamics (music) , chemistry , phosphate , ab initio quantum chemistry methods , molecular dynamics , chemical physics , physics , molecule , organic chemistry , acoustics
A simulation of phosphate in aqueous solution was carried out employing the new QMCF MD approach which offers the possibility to investigate composite systems with the accuracy of a QMMM method but without the time consuming creation of solute–solvent potential functions. The data of the simulations give a clear picture of the hydration shells of the phosphate anion. The first shell consists of 13 water molecules and each oxygen of the phosphate forms in average three hydrogens bonds to different solvent molecules. Several structural parameters such as radial distribution functions and coordination number distributions allow to fully characterize the embedding of the highly charged phosphate ion in the solvent water. The dynamics of the hydration structure of phosphate are described by mean residence times of the solvent molecules in the first hydration shell and the water exchange rate. © 2008 Wiley Periodicals, Inc. J Comput Chem, 2008