Solvation and ion pair association in aqueous metal sulfates: Interpretation of NDIS raw data by isobaric–isothermal molecular dynamics simulation

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Title:Solvation and ion pair association in aqueous metal sulfates: Interpretation of NDIS raw data by isobaric–isothermal molecular dynamics simulation
Creators:
Chialvo, Ariel A.
Simonson, J. Michael
Journal or Publication Title:
Collection of Czechoslovak Chemical Communications, 75, 4, pp. 405-424
Uncontrolled Keywords:Radial distribution functions, Molecular dynamics, Ion pairs, Coordination number, NDIS, Neutron diffraction, Anion hydration

Abstract

We analyzed the solvation behavior of aqueous lithium, nickel, and ytterbium sulfates at ambient conditions in terms of the relevant radial distributions functions and the corresponding first-order difference of the sulfur-site neutron-weighted distribution functions generated by isothermal-isobaric molecular dynamics simulation. We determined the partial contributions to the neutron-weighted distribution functions, to identify the main contributing peaks of the corresponding radial distribution functions, and the effect of the contact ion-pair configuration on the resulting water’s hydrogen coordination around the sulfate’s sulfur site. Finally, we assessed the extent of the ion-pair formation according to Poirier–DeLap formalism and highlighted the significant increase of the ion-pair association exhibited by these salts with cation charge.

Title:Solvation and ion pair association in aqueous metal sulfates: Interpretation of NDIS raw data by isobaric–isothermal molecular dynamics simulation
Creators:
Chialvo, Ariel A.
Simonson, J. Michael
Uncontrolled Keywords:Radial distribution functions, Molecular dynamics, Ion pairs, Coordination number, NDIS, Neutron diffraction, Anion hydration
Divisions:Life and Chemical Sciences > Institute of Organic Chemistry and Biochemistry > Collection of Czechoslovak Chemical Communications
Journal or Publication Title:Collection of Czechoslovak Chemical Communications
Volume:75
Number:4
Page Range:pp. 405-424
E-ISSN:1212-6950
Publisher:Institute of Organic Chemistry and Biochemistry
Related URLs:
URLURL Type
http://dx.doi.org/10.1135/cccc2009535UNSPECIFIED
ID Code:5407
Item Type:Article
Deposited On:04 May 2010 14:08
Last Modified:04 May 2010 12:08

Citation

Chialvo, Ariel A.; Simonson, J. Michael (2010) Solvation and ion pair association in aqueous metal sulfates: Interpretation of NDIS raw data by isobaric–isothermal molecular dynamics simulation. Collection of Czechoslovak Chemical Communications, 75 (4). pp. 405-424.

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