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Three-dimensional Particle Tracking Velocimetry for Turbulence Applications: Case of a Jet Flow
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Published on: February 27, 2016

Kirkwood-Buff integrals for ideal solutions.

Elizabeth A Ploetz1, Nikolaos Bentenitis, Paul E Smith

  • 1Department of Chemistry, Kansas State University, Manhattan, Kansas 66506, USA.

The Journal of Chemical Physics
|May 6, 2010
PubMed
Summary

Kirkwood-Buff theory provides insights into solution mixtures. This study derives Kirkwood-Buff integrals for ideal solutions and validates them with molecular dynamics simulations, showing ideal behavior in multi-component systems.

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Last Updated: Jun 13, 2026

Three-dimensional Particle Tracking Velocimetry for Turbulence Applications: Case of a Jet Flow
13:02

Three-dimensional Particle Tracking Velocimetry for Turbulence Applications: Case of a Jet Flow

Published on: February 27, 2016

Area of Science:

  • Physical Chemistry
  • Thermodynamics
  • Computational Chemistry

Background:

  • Kirkwood-Buff (KB) theory is a fundamental framework for understanding solution thermodynamics.
  • Ideal solutions serve as crucial benchmarks for evaluating the behavior of real mixtures.
  • Relating molecular distributions to macroscopic thermodynamic properties is key in solution science.

Purpose of the Study:

  • To derive expressions for Kirkwood-Buff integrals in ideal solutions across various concentration scales.
  • To validate these derived expressions using molecular dynamics simulations.
  • To explore the applicability of ideal solution behavior in multi-component mixtures.

Main Methods:

  • Theoretical derivation of Kirkwood-Buff integrals for ideal solutions.
  • Molecular dynamics (MD) simulations of binary and quaternary mixtures.
  • Analysis of molecular distributions and thermodynamic properties from simulation data.

Main Results:

  • Expressions for Kirkwood-Buff integrals in ideal solutions were successfully derived.
  • MD simulations confirmed the derived expressions for ideal and near-ideal binary mixtures (benzene-toluene, methanethiol-dimethylsulfide).
  • A quaternary mixture demonstrated ideal behavior, challenging the notion that it's limited to simple systems.

Conclusions:

  • The derived Kirkwood-Buff integral expressions are valid for ideal solutions of multiple components.
  • Molecular dynamics simulations effectively validate theoretical predictions in solution thermodynamics.
  • Ideal solution behavior can extend to complex, multi-component mixtures, broadening the scope of theoretical applications.