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The Kirkwood-Buff integrals for one-component liquids.

Arieh Ben-Naim¹

¹Physical and Chemical Properties Division, NIST, 100 Bureau Stop 8380, Gaithersburg, Maryland 20899-8380, USA. arieh@fh.huji.ac.il

The Journal of Chemical Physics

|June 24, 2008

Summary

Kirkwood-Buff integrals (KBIs) reveal local molecular densities in liquids. While useful at low densities for intermolecular forces, KBIs offer limited insights into these forces at higher liquid densities.

Area of Science:

Physical Chemistry
Thermodynamics
Statistical Mechanics

Background:

Kirkwood-Buff integrals (KBIs) are theoretical tools to analyze liquid structure.
KBIs can be derived from simulation data (pair correlation functions) or experimental macroscopic properties.
Understanding local densities around molecules is crucial for comprehending liquid behavior.

Purpose of the Study:

To calculate Kirkwood-Buff integrals (KBIs) for one-component liquids using experimental data.
To investigate the relationship between KBIs, local densities, and intermolecular forces across different liquid types.
To assess the density-dependent limitations of extracting intermolecular force information from KBIs.

Main Methods:

Utilized experimental data for liquid densities and isothermal compressibilities.

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Calculated Kirkwood-Buff integrals (KBIs) from these macroscopic thermodynamic properties.

Applied the method to a diverse range of liquids, including inert molecules, hydrocarbons, alcohols, and water.

Main Results:

Successfully computed KBIs for various one-component liquids.
Demonstrated that KBIs reflect local density variations around molecules.
Confirmed that information on intermolecular force strength is extractable from KBIs only in the low-density limit.

Conclusions:

Experimental macroscopic data provides a viable route to calculate KBIs for one-component liquids.
KBIs offer insights into local liquid structure but are density-limited for inferring intermolecular forces.
The study highlights the utility and constraints of KBIs in characterizing liquid properties.