Kirkwood–Buff integrals and preferential solvation in ternary non-electrolyte mixtures

Matteoli, Enrico; Lepori, Luciano

doi:10.1039/ft9959100431

Cited by 58 publications

(73 citation statements)

References 11 publications

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“…In practice this complicates accurate measurements of Kirkwood-Buff integrals 26,32,33 . It is therefore noteworthy that estimates of the Kirkwood-Buff integrals can be obtained without the need for integration by measuring the asymptotic value…”

Section: Relationship To the Kirkwood-buff Integrals For Mixturesmentioning

confidence: 99%

Three-body interactions in complex fluids: Virial coefficients from simulation finite-size effects

Ashton

Wilding

2014

The Journal of Chemical Physics

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A simulation technique is described for quantifying the contribution of three-body interactions to the thermodynamical properties of coarse-grained representations of complex fluids. The method is based on comparing the third virial coefficient B3 for a complex fluid with that of an approximate coarse-grained model described by a pair potential. To obtain B3 we introduce a new technique which expresses its value in terms of the measured volume-dependent asymptote of a certain structural function. The strategy is applicable to both Molecular Dynamics and Monte Carlo simulation. Its utility is illustrated via measurements of three-body effects in models of star polymer and highly size-asymmetrical colloid-polymer mixtures.

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Section: Relationship To the Kirkwood-buff Integrals For Mixturesmentioning

confidence: 99%

Three-body interactions in complex fluids: Virial coefficients from simulation finite-size effects

Ashton

Wilding

2014

The Journal of Chemical Physics

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“…The results obtained from Equation 39 and presented in Table 1 should not be interpreted as favoring a picture of cation dominated interactions. The anions play an equally important role.…”

Section: Discussionmentioning

confidence: 84%

“…3,29,30 Presumably, the rationale for using the C's is that their integrands (c ij ) have a shorter spatial range than do the integrands (g ij −1 Table 1 and is different to that of Mazo for several reasons. First, Mazo analyzed the molarity based data of McDevit and Long using the molality based Equation 39. In principle, this is incorrect but is numerically not serious at these low concentrations.…”

Section: Discussionmentioning

confidence: 99%

“…Using our relationships for the solute pmv and the properties of salt solutions (Equation 14 or Equation 32) this can be expressed in an equivalent form, (37) where we have used the fact that ρ 3 G +− → 1 as ρ 3 → 0, 28 and the zero superscript indicates a property of the pure solvent. Alternatively, using the molality concentration (38) which can be written, (39) Equation 38 and Equation 39 were previously derived by Mazo. 7 Finally, the solubility can also be measured in mole fraction units in which case, (40) or,…”

Section: Salting Out Constantsmentioning

confidence: 99%

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On the Theory of Solute Solubility in Mixed Solvents

Smith

Mazo

2008

J. Phys. Chem. B

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A series of equations are developed for the study of the effects of cosolvents on the solubility of a solute in mixed solutions where the solute displays a finite solubility. The equations differ depending on the scale used for the solute (and cosolvent) concentrations. The expressions use Kirkwood-Buff integrals to relate the changes in solubility to changes in the local solution composition around the solute, and can be applied to study any type of ternary system including electrolyte cosolvents. The expressions provided here differ from previous approaches due to the use of a semi open ensemble, and the extension to finite solute solubilities.

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“…6 A general expression for the KB integrals has appeared somewhat indirectly in the form of matrix cofactors. 7 However, evaluating the previous matrix cofactors and determinants is rather cumbersome as the matrix elements themselves involve multiple terms. While this is satisfactory for practical applications, general expressions for the KB integrals in terms of the experimental data would certainly be useful.…”

Section: ͑2͒mentioning

confidence: 99%

On the Kirkwood–Buff inversion procedure

Smith

2008

The Journal of Chemical Physics

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A general approach is presented to express the Kirkwood-Buff integrals, the central component of the Kirkwood-Buff theory of solutions, in terms of thermodynamic properties of solution mixtures. A general expression valid for any number of components is provided in terms of matrix cofactors, while explicit expressions are given for three and four component mixtures. The corresponding symmetric ideal solution values are also presented for four and higher component mixtures.

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Kirkwood–Buff integrals and preferential solvation in ternary non-electrolyte mixtures

Cited by 58 publications

References 11 publications

Three-body interactions in complex fluids: Virial coefficients from simulation finite-size effects

Three-body interactions in complex fluids: Virial coefficients from simulation finite-size effects

On the Theory of Solute Solubility in Mixed Solvents

On the Kirkwood–Buff inversion procedure

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