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An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids

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Dynamics of localized particles from density functional theory.

J Reinhardt¹, J M Brader

¹Department of Physics, University of Fribourg, CH-1700 Fribourg, Switzerland.

Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics

|March 10, 2012

Summary

This summary is machine-generated.

Dynamical density functional theory (DDFT) overestimates relaxation speeds in colloidal systems due to unphysical self-interactions. Incorporating tagged densities and considering geometric constraints are crucial for accurate DDFT modeling.

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Area of Science:

Statistical Mechanics
Soft Matter Physics
Colloidal Systems

Background:

Dynamical density functional theory (DDFT) is a key tool for understanding colloidal systems.
A core assumption is the use of a grand-canonical free-energy functional for thermodynamic driving forces.

Purpose of the Study:

To analyze the validity of the grand-canonical assumption in DDFT for colloidal systems.
To identify the source of excessively fast relaxation rates predicted by DDFT.
To explore methods for improving DDFT accuracy, particularly for confined systems and the glass transition.

Main Methods:

Utilized one-dimensional hard rods as a model system to analyze DDFT assumptions.
Investigated the role of tagged particle density fields and their coupling to particle reservoirs.
Proposed and evaluated schemes to suppress unphysical effects by incorporating tagged densities.

Main Results:

Unphysical self-interactions in tagged particle density fields cause excessively fast relaxation in DDFT.
Even canonical functionals are insufficient if only total density is considered.
DDFT predicts delocalized tagged particle distributions in confined systems, violating geometrical constraints observed in simulations.

Conclusions:

The fundamental assumption of DDFT requires re-evaluation, particularly concerning particle reservoir coupling.
Accurate DDFT modeling necessitates incorporating tagged densities and respecting geometrical constraints.
Current DDFT approaches may be inadequate for accurately describing phenomena like the glass transition in colloidal systems.