Selectivity of 18-crown-6 between Cs(super +) and Rb(super +) ion: solvent effect by a Monte Carlo simulation study
Article Abstract:
The solvent effects on the delta log K(sub s) and the relative free energies of binding of Cs(super +) and Rb(super +) ions to the 18-crown-6 are studied through the Monte Carlo simulation of statistical perturbation theory (SPT) in diverse solvents. Quantitative solvent-polarity relationships (QSPR) coefficients calculations reveal that donor number (DN) of solvents dominates the differences in relative solvation Gibbs free energies of Cs(super +) and Rb(super +) ions.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2004
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Dissolution nature of cesium fluoride by water molecules
Article Abstract:
The structures, stabilities, thermodynamic quantities, dissociation energies, infrared spectra, and electronic properties of CsF hydrated by water molecules are investigated by using density functional theory. Moller-Plesset second-order perturbation theory, coupled cluster theory with singles, doubles, and perturbative triples excitations, and ab initio molecular dynamic simulations.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2006
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Ge-O coordination in cesium germanate glasses
Article Abstract:
Neutron diffraction measurements are performed with high real-space resolution on pure Ge[O.sub.2] in its vitreous, quartz and rutile forms. Measurements are also made on an extensive series of cesium germinate glass samples which yield strong evidence that the Ge-O coordination number rises to a maximum value of 4.36 +/- 0.03 at 18mol % [Cs.sub.2]O and then declines.
Publication Name: Journal of Physical Chemistry B
Subject: Chemicals, plastics and rubber industries
ISSN: 1520-6106
Year: 2007
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