Kirkwood-Buff integrals in aqueous alcohol systems: comparison between thermodynamic calculations and x-ray scattering expriments

Article Abstract:

A study was conducted to compute the Kirkwood-Buff integrals for the aqueous solutions of methanol, ethanol, propanols and butanols. Thermodynamic data were utilized to carry out the computations. The values were compared against those determined from small-angle x-ray scattering studies. Near expressions for the excess number of molecules near a central molecule were utilized to determine species distribution. Results indicated a clustering dominated by the same kind of molecules.

Propanols, Butanol

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Molecular dynamic study on microheterogeneity and preferential solvation in methanol/chloroform mixtures

Article Abstract:

A study was conducted to analyze the structure and characteristics of methanol/chloroform mixtures supporting different molecular fractions. Molecular dynamic simulations were utilized to carry out the analysis. The implementation of the potentials for flexible particles were also examined. Experimental results indicated that computations of methanol/chloroform mixtures supported a very good agreement between theoretical and experimental densities.

Particles, Particulate matter, Chloroform

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Kirkwood-Buff integrals in aqueous alcohol systems: aggregation, correlation volume, and local composition

Article Abstract:

Research was conducted to examine the formation of clusters in aqueous alcohol solutions using the Kirkwood-Buff theory of solution. Correlation volume calculations for the systems 1-propanol-water and tert-butyl alcohol-water were carried out and compared with the cluster sizes observed through different physical methods. Results suggest that there are two types of clusters present in the solutions, namely, water- and alcohol-rich clusters.

Solution (Chemistry), Solutions (Chemistry), Clusters (Chemistry)

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