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  • 1
    Electronic Resource
    Electronic Resource
    Na+–Cl− ion pair association in supercritical water (1995)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 103 (1995), S. 9379-9387 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Molecular dynamics simulations of supercritical electrolyte solutions with three different ion–water models are performed to study the anion–cation potential of mean force of an infinitely dilute aqueous NaCl solution in the vicinity of the solvent's critical point. The association constant for the ion pair Na+/Cl− and the constant of equilibrium between the solvent-separated and the contact ion pairs are determined for three models at the solvent critical density and 5% above its critical temperature. The realism of the aqueous electrolyte models is assessed by comparing the association constants obtained by simulation with those based on high temperature conductance measurements. Some remarks are given concerning the calculation of the mean-force potential from simulation and the impact of the assumptions involved. © 1995 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.470707
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  • 2
    Electronic Resource
    Electronic Resource
    H3O+/Cl− ion-pair formation in high-temperature aqueous solutions (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 8093-8100 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The radial profiles of the mean force and corresponding potential of mean force for the Cl−(centered ellipsis)H3O+ pair are determined by constraint molecular dynamics of an infinitely dilute near-critical aqueous solution, as described by the SPC/E water model and either the Gertner–Hynes or the Kusaka et al. hydronium model. These profiles are used to test the prediction of a continuum primitive model, and to predict the ion-pair association constant. The reliability of these intermolecular potential models is assessed by comparing the predicted association constants with those determined experimentally by conductance and solubility measurements. This comparison suggests that the most accurate experimental data available for the association constant of HCl fall between the predictions of the two models, and tends to support the superiority of the Gertner–Hynes over the Kusaka et al. hydronium model. Moreover, the simulation results allow a quick test of the reliability of the simple continuum dielectric model to represent the solvation behavior of the ion-pair in solution. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1314869
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  • 3
    Electronic Resource
    Electronic Resource
    Solvation in high-temperature electrolyte solutions. I. Hydration shell behavior from molecular simulation (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 1064-1074 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The behavior of the first hydration shell of species in solution and its relevant thermophysical properties are studied by molecular dynamics of infinitely dilute NaCl aqueous solutions at high temperature. The ion-induced effects on the water local properties are assessed in terms of the corresponding radial profiles for the local density, the local pressure, the local electric field, the local dielectric constant, and two alternative types of coordination numbers, along the near-critical reduced isotherm Tr=1.05 and the supercritical reduced isochore ρr=1.5. Simulation results are discussed in the context of their usefulness in enhancing the understanding and the modeling of supercritical aqueous electrolytes. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478150
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  • 4
    Electronic Resource
    Electronic Resource
    Solvation in high-temperature electrolyte solutions. II. Some formal results (1999)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 110 (1999), S. 1075-1086 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: Our molecular-based formalism for infinitely dilute supercritical nonelectrolyte solutions is extended to electrolyte solutions by establishing rigorous connections between the microscopic behavior of the solvent around individual ionic species and their macroscopic solvation behavior. The formalism relies on the unambiguous splitting of the mixture's properties into short-ranged (finite) and long-ranged (diverging) contributions, associated with the corresponding solvation and compressibility-driven phenomena, respectively. The salt (solute) and solvent's residual chemical potentials are linked to the change of the local solvent's environment around the infinitely dilute anion and cation, and the salt partial molar properties are interpreted in terms of the individual ion partial molar counterparts without introducing any extra-thermodynamic assumption. This is achieved with the use of Kusalik and Patey's version of the Kirkwood–Buff fluctuation theory of mixtures. Moreover, the salt-and the individual ion-induced effects are connected to the solvent's electrostriction around the ions, and to the coefficients of the Helmholtz free energy expansion for dilute mixtures. The ion-induced effects are also linked to well-defined excess solvation numbers which do not rely on any choice of solvation shell radius. Finally, some theoretical implications concerning the modeling of high-temperature aqueous-electrolytes solutions are discussed. © 1999 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.478151
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  • 5
    Electronic Resource
    Electronic Resource
    Solvation in high-temperature electrolyte solutions. III. Integral equation calculations and interpretation of experimental data (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 3575-3585 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The solvation of infinitely dilute aqueous Cl−, Br−, I−, Cs+, K+, M+, and the corresponding salts is analyzed by integral equation calculations along three near critical water isotherms according to the recently proposed molecular-based formalism which connects the solvent environment around individual ionic species with their macroscopic solvation behavior. Special emphasis is placed on the temperature dependence of some solvation-related macroscopic properties that are identified as potential candidates for the development of improved engineering correlations. Formal and integral equation calculations are then used to interpret recent experimental data, and some relevant theoretical implications regarding the modeling of high-temperature aqueous electrolyte solutions are discussed. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1343875
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  • 6
    Electronic Resource
    Electronic Resource
    On the determination of orientational configurational temperature from computer simulation (2001)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 114 (2001), S. 6514-6517 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A straightforward derivation for the configurational temperature associated with the orientational ΩN portion of the configurational phase space of the molecules in an open system is presented. Explicit relationships are given for determining the configurational temperatures in classical simulations of molecular liquids, such as water, and their forms and their evaluation discussed. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1357792
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  • 7
    Electronic Resource
    Electronic Resource
    Applications of Integral Equation Calculations to High-Temperature Solvation Phenomena (2000)
    Springer
    Journal of statistical physics 100 (2000), S. 167-199 
    Details
    ISSN: 1572-9613
    Keywords: high-temperature solvation thermodynamic ; molecular asymmetry ; supercritical fluids ; solvation formalism ; aqueous electrolyte solutions ; solvation effects on kinetic rate constants ; solute-induced effects ; compressibility-driven phenomena
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract The solvation of infinitely dilute solutes in supercritical solvents is illustrated by integral equation calculations, according to a recently proposed molecular-based formalism that characterizes the solvent environment around individual species and connects it to the resulting macroscopic solvation behavior. The formalism is applied to the analysis of the solubility enhancement of nonelectrolyte species, the solvent effect in kinetic rate constants, and the solvation of ionic species. Finally, some relevant theoretical implications are discussed regarding the modeling of high-temperature solutions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1018639728431
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  • 8
    Electronic Resource
    Electronic Resource
    Solvation structure, hydrogen bonding, and ion pairing in dilute supercritical aqueous NaCl mixtures (1996)
    Springer
    International journal of thermophysics 17 (1996), S. 147-156 
    Details
    ISSN: 1572-9567
    Keywords: aqueous solutions ; hydrogen bonding ; ion pairing ; molecular simulation ; solute-induced effects ; solvation ; supercritical water
    Source: Springer Online Journal Archives 1860-2000
    Topics: Physics
    Notes: Abstract We review molecular dynamics simulations of infinitely dilute supercritical aqueous NaCl solutions to determine the solvation structure and the soluteinduced effect on water water hydrogen bonding and report new simulation results On the extent of the ion pairing. Our simulation studies indicate that Na+ and Cl ions as a pair or its isolated infinitely dilute ions form strong solvation structures in SCW. even though the water eater hydrogen bonding is not affected Within the context of the models we are using. there is strong indication of a high degree of Na+ CI ion pairing.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01448217
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