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Density functional theory for hard-sphere mixtures: the White Bear version mark II.

Hendrik Hansen-Goos¹, Roland Roth

¹Max-Planck-Institut für Metallforschung, Heisenbergstrasse 3, 70569 Stuttgart, Germany. ITAP, Universität Stuttgart, Pfaffenwaldring 57, 70569 Stuttgart, Germany.

Journal of Physics. Condensed Matter : an Institute of Physics Journal

|June 22, 2011

Summary

We developed a new density functional for hard-sphere mixtures, improving predictions of density distributions and consistency with theoretical relations for pure fluids.

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Area of Science:

Thermodynamics
Statistical Mechanics
Physical Chemistry

Background:

Fundamental measure theory (FMT) is crucial for understanding fluid behavior.
Existing FMT models, like the White Bear version, accurately predict density distributions.
Improvements are needed for consistency with established theoretical relations.

Purpose of the Study:

To derive a novel density functional for hard-sphere mixtures.
To enhance consistency with scaled-particle theory (SPT) for pure fluids.
To improve the prediction of inhomogeneous density distributions.

Main Methods:

Utilizing a mixture extension of the Carnahan-Starling equation of state.
Applying fundamental measure theory principles.
Examining consistency within morphological thermodynamics.

Main Results:

A new density functional for hard-sphere mixtures was derived.
The new functional shows improved consistency with SPT for pure fluids compared to existing models.
Accurate prediction of inhomogeneous density distributions was achieved.

Conclusions:

The novel density functional offers enhanced accuracy and theoretical consistency.
This work advances the application of fundamental measure theory to complex fluid systems.
The improved model provides a more reliable tool for studying hard-sphere mixtures.