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Mapping molecular models to continuum theories for partially miscible fluids.
Colin Denniston1, Mark O Robbins
1Department of Physics and Astronomy, The Johns Hopkins University, Baltimore, Maryland 21218, USA.
Summary
This study maps molecular dynamics simulations to mesoscale theories for fluid interfaces. It reveals that incompressibility assumptions fail at interfaces, impacting surface tension and improving mesoscale models.
Area of Science:
- Computational physics
- Fluid dynamics
- Materials science
Background:
- Mesoscale continuum theories are crucial for simulating fluid interfaces.
- Molecular dynamics (MD) simulations offer high-resolution insights into fluid behavior.
- Bridging these scales is essential for accurate modeling of partially miscible fluids.
Purpose of the Study:
- To map molecular dynamics (MD) simulations of fluid-fluid interfaces onto mesoscale continuum theories.
- To investigate interfacial properties, including order parameter, density profiles, and stress.
- To develop an improved mesoscale model consistent with MD findings.
Main Methods:
- Mapping MD simulation data onto mesoscale continuum theories.
- Analyzing interface order parameter, density profiles, and stress.
- Comparing results with typical mesoscale model assumptions like incompressibility.
Main Results:
- Incompressibility assumptions in mesoscale models fail at fluid interfaces, significantly affecting surface tension.
- Spurious velocities in discrete models are minimized when mesoscale parameters align with MD results.
- An improved mesoscale model demonstrates consistency with MD simulations across various interface widths.
Conclusions:
- Accurate mesoscale modeling of fluid interfaces requires incorporating stress and deviating from strict incompressibility.
- Consistency between MD and mesoscale parameters is key to minimizing simulation artifacts.
- The developed mesoscale model accurately captures interface dynamics down to near-molecular scales.