%0 Journal Article %1 doi:10.1021/jp077098p %A Leroy, Frédéric %A Miró, Pere %A Poblet, Josep Maria %A Bo, Carles %A Bonet Àvalos, Josep %D 2008 %J The Journal of Physical Chemistry B %K Diffusion Ion-Pairing Polyoxoanions myown %N 29 %P 8591-8599 %R 10.1021/jp077098p %T Keggin Polyoxoanions in Aqueous Solution: Ion Pairing and Its Effect on Dynamic Properties by Molecular Dynamics Simulations %U http://pubs.acs.org/doi/abs/10.1021/jp077098p %V 112 %X The dynamics of Keggin polyoxoanions in aqueous solution in the presence of monovalent cations is analyzed through molecular dynamics simulations. Together with structural information yielding the radial distribution functions of Li+, Na+, and K+ with three polyoxometalates (POMs) bearing 3−, 4−, and 5− charges, the diffusion coefficient of these POMs is calculated. We found that the effect of the microscopic molecular details of the solvent is a key aspect to interpreting the structural and dynamic data because a competition between electrostatic interactions between the ions and the stability of the solvation shell is established. Furthermore, we show that solvent-shared structures weakly bound to the POM anion play a crucial role in the determination of the dynamic properties of the anion. The nature of these ion pairs, structurally characterized for the first time, is consistent with experimental data available.

@article{doi:10.1021/jp077098p, abstract = { The dynamics of Keggin polyoxoanions in aqueous solution in the presence of monovalent cations is analyzed through molecular dynamics simulations. Together with structural information yielding the radial distribution functions of Li+, Na+, and K+ with three polyoxometalates (POMs) bearing 3−, 4−, and 5− charges, the diffusion coefficient of these POMs is calculated. We found that the effect of the microscopic molecular details of the solvent is a key aspect to interpreting the structural and dynamic data because a competition between electrostatic interactions between the ions and the stability of the solvation shell is established. Furthermore, we show that solvent-shared structures weakly bound to the POM anion play a crucial role in the determination of the dynamic properties of the anion. The nature of these ion pairs, structurally characterized for the first time, is consistent with experimental data available. }, added-at = {2011-11-02T14:10:52.000+0100}, author = {Leroy, Frédéric and Miró, Pere and Poblet, Josep Maria and Bo, Carles and Bonet Àvalos, Josep}, biburl = {https://www.bibsonomy.org/bibtex/29fe967a6f2598dffb0a6881067a57491/fhrleroy}, description = {Keggin Polyoxoanions in Aqueous Solution: Ion Pairing and Its Effect on Dynamic Properties by Molecular Dynamics Simulations - The Journal of Physical Chemistry B (ACS Publications)}, doi = {10.1021/jp077098p}, eprint = {http://pubs.acs.org/doi/pdf/10.1021/jp077098p}, interhash = {a8197093c34e0149d217e7f66f7eb433}, intrahash = {9fe967a6f2598dffb0a6881067a57491}, journal = {The Journal of Physical Chemistry B}, keywords = {Diffusion Ion-Pairing Polyoxoanions myown}, note = {PMID: 18590304}, number = 29, pages = {8591-8599}, timestamp = {2012-08-12T14:08:00.000+0200}, title = {Keggin Polyoxoanions in Aqueous Solution: Ion Pairing and Its Effect on Dynamic Properties by Molecular Dynamics Simulations}, url = {http://pubs.acs.org/doi/abs/10.1021/jp077098p}, volume = 112, year = 2008 }