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Realistic Membrane Modeling Using Complex Lipid Mixtures in Simulation Studies
Published on: September 1, 2023
Understanding wetting of immiscible liquids near a solid surface using molecular simulation
Vaibhaw Kumar1, Jeffrey R Errington
1Department of Chemical and Biological Engineering, University at Buffalo, The State University of New York, Buffalo, New York 14260-4200, USA.
The Journal of Chemical Physics
|August 17, 2013
Summary
We developed Monte Carlo simulation methods to efficiently calculate interfacial properties for immiscible fluids. This approach accurately determines liquid-liquid surface tension and contact angles, advancing fluid behavior understanding.
Area of Science:
- Physical Chemistry
- Computational Fluid Dynamics
- Materials Science
Background:
- Understanding interfacial properties is crucial for immiscible fluids.
- Current methods may lack efficiency or precision for complex fluid systems.
Purpose of the Study:
- To introduce novel Monte Carlo simulation methods for determining interfacial properties of bulk liquid-liquid immiscible fluids.
- To develop a framework for calculating wetting characteristics and coexistence properties.
Main Methods:
- Utilizing an interface-potential-based approach relating interfacial properties to surface excess free energy.
- Implementing methods within grand canonical and semigrand isobaric-isothermal ensembles.
- Employing expanded ensemble techniques to track interfacial property evolution along thermodynamic paths.
Main Results:
- Demonstrated efficient calculation of bulk liquid-liquid coexistence properties.
- Compiled evolution of liquid-liquid surface tension and contact angle for model Lennard-Jones systems.
- Showcased general applicability and precision for calculating bulk and interfacial properties.
Conclusions:
- The developed Monte Carlo methods provide an efficient and precise approach for studying immiscible fluids.
- The framework is generally applicable for calculating key bulk and interfacial properties.
- This work advances the computational study of fluid interfaces.
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