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Updated: Jul 8, 2026
11:03
An Analog Macroscopic Technique for Studying Molecular Hydrodynamic Processes in Dense Gases and Liquids
Published on: December 4, 2017
Modified interfacial statistical associating fluid theory: a perturbation density functional theory for inhomogeneous
Shekhar Jain1, Aleksandra Dominik, Walter G Chapman
1Department of Chemical and Biomolecular Engineering, Rice University, Houston, Texas 77005, USA.
The Journal of Chemical Physics
|January 1, 2008
Summary
A new density functional theory accurately models complex fluids near surfaces. This approach, based on Wertheim
Area of Science:
- Physical Chemistry
- Soft Matter Physics
- Computational Chemistry
Background:
- Modeling inhomogeneous complex fluids is crucial for understanding interfacial phenomena.
- Existing theories may lack generality or simplicity for diverse systems.
Purpose of the Study:
- Develop a versatile density functional theory for inhomogeneous complex fluids.
- Extend Wertheim's first-order perturbation theory for broader applicability.
- Provide an accurate and simple theoretical framework.
Main Methods:
- Utilized Wertheim's first-order perturbation theory.
- Developed a segment density-based theory for complex fluids.
- Applied the theory to model lipid-surface interactions, lipid bilayers, and copolymer films.
Main Results:
- The theory accurately predicts density profiles for inhomogeneous systems.
- Achieved exact density profiles for ideal chains in external fields.
- Demonstrated broad applicability to various soft matter systems.
Conclusions:
- The developed theory offers a powerful tool for studying complex fluids at interfaces.
- Results show excellent agreement with molecular simulations, validating the approach.
- The theory provides a general and simplified framework for interfacial phenomena.
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