Solvation and Ion Pair Association in Aqueous Metal Sulfates: Interpretation of NDIS raw data by isobaric-isothermal molecular dynamics simulation.
- ORNL
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 neutronweighted distribution functions generated by isothermal-isobaric molecular dynamics simulation. We determined of the partial contributions to the neutronweighted distribution functions, to identify the main peaks, and the effect of the contact ion-pair configuration on the resulting H ! S coordination number. 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.
- Research Organization:
- Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States)
- Sponsoring Organization:
- USDOE Office of Science (SC)
- DOE Contract Number:
- DE-AC05-00OR22725
- OSTI ID:
- 1024235
- Journal Information:
- Collection of Czechoslovak Chemical Communications, Vol. 75, Issue 4; ISSN 1212--6950
- Country of Publication:
- United States
- Language:
- English
Similar Records
Isobaric-Isothermal Molecular Dynamics Utilizing Density Functional Theory: An Assessment of the Structure and Density of Water at Near-Ambient Conditions
Solvation Behavior of Short-chain Polystyrene Sulfonate in Aqueous Electrolyte Solutions: A Molecular Dyamics Study