Using solvent binding and dielectric friction to interpret the hydration behavior of complex anions

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dc.contributor.authorMatthews, Richard P
dc.contributor.authorVenter, Gerhard A
dc.contributor.authorNaidoo, Kevin J
dc.date.accessioned2016-08-22T12:09:02Z
dc.date.available2016-08-22T12:09:02Z
dc.date.issued2011
dc.date.updated2016-08-22T12:08:09Z
dc.description.abstractWe investigate the hydration structure and water/ion dynamics about complex anions using a revised platinum group metal chloro-anion force field. Nanosecond atomistic molecular dynamics simulations were performed for the platinum group metal chloro-anion complexes. This investigation makes the first attempt at describing diffusion trends of polyatomic complex anions with counterions such as these using both hydrodynamic and dielectric friction properties of the anion solution. The transition metal anion complex diffusion rates are shown to be correlated to their first solvent shell radial distribution function peaks, their mean water residence times, and their solvation volumes as calculated by Voronoi tessellation of the simulation cell. The general trend is for slower diffusion rates to result from larger hydration shell volumes. This diffusion rate trend calculated from Stokes’ law is best described using the solventberg approach with well-chosen effective solvated radii. However, to improve the diffusion constant estimates when they are compared with those calculated from computer simulations, the dielectric friction is required.en_ZA
dc.identifierhttp://dx.doi.org/http://pubs.acs.org/doi/abs/10.1021/jp109976p
dc.identifier.apacitationMatthews, R. P., Venter, G. A., & Naidoo, K. J. (2011). Using solvent binding and dielectric friction to interpret the hydration behavior of complex anions. <i>The Journal of Physical Chemistry</i>, http://hdl.handle.net/11427/21397en_ZA
dc.identifier.chicagocitationMatthews, Richard P, Gerhard A Venter, and Kevin J Naidoo "Using solvent binding and dielectric friction to interpret the hydration behavior of complex anions." <i>The Journal of Physical Chemistry</i> (2011) http://hdl.handle.net/11427/21397en_ZA
dc.identifier.citationMatthews, R. P., Venter, G. A., & Naidoo, K. J. (2011). Using solvent binding and dielectric friction to interpret the hydration behavior of complex anions. The Journal of Physical Chemistry B, 115(5), 1045-1055.en_ZA
dc.identifier.ris TY - Journal Article AU - Matthews, Richard P AU - Venter, Gerhard A AU - Naidoo, Kevin J AB - We investigate the hydration structure and water/ion dynamics about complex anions using a revised platinum group metal chloro-anion force field. Nanosecond atomistic molecular dynamics simulations were performed for the platinum group metal chloro-anion complexes. This investigation makes the first attempt at describing diffusion trends of polyatomic complex anions with counterions such as these using both hydrodynamic and dielectric friction properties of the anion solution. The transition metal anion complex diffusion rates are shown to be correlated to their first solvent shell radial distribution function peaks, their mean water residence times, and their solvation volumes as calculated by Voronoi tessellation of the simulation cell. The general trend is for slower diffusion rates to result from larger hydration shell volumes. This diffusion rate trend calculated from Stokes’ law is best described using the solventberg approach with well-chosen effective solvated radii. However, to improve the diffusion constant estimates when they are compared with those calculated from computer simulations, the dielectric friction is required. DA - 2011 DB - OpenUCT DP - University of Cape Town J1 - The Journal of Physical Chemistry LK - https://open.uct.ac.za PB - University of Cape Town PY - 2011 T1 - Using solvent binding and dielectric friction to interpret the hydration behavior of complex anions TI - Using solvent binding and dielectric friction to interpret the hydration behavior of complex anions UR - http://hdl.handle.net/11427/21397 ER - en_ZA
dc.identifier.urihttp://hdl.handle.net/11427/21397
dc.identifier.urihttp://pubs.acs.org/doi/abs/10.1021/jp109976p
dc.identifier.vancouvercitationMatthews RP, Venter GA, Naidoo KJ. Using solvent binding and dielectric friction to interpret the hydration behavior of complex anions. The Journal of Physical Chemistry. 2011; http://hdl.handle.net/11427/21397.en_ZA
dc.languageengen_ZA
dc.publisherAmerican Chemical Societyen_ZA
dc.publisher.institutionUniversity of Cape Town
dc.sourceThe Journal of Physical Chemistryen_ZA
dc.source.urihttp://pubs.acs.org/journal/cgdefu
dc.subject.othersolvent binding
dc.subject.otherdielectric friction
dc.subject.otherhydration behavior
dc.subject.othercomplex anions
dc.titleUsing solvent binding and dielectric friction to interpret the hydration behavior of complex anionsen_ZA
dc.typeJournal Articleen_ZA
uct.type.filetypeText
uct.type.filetypeImage
uct.type.publicationResearchen_ZA
uct.type.resourceArticleen_ZA
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