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Hybrid molecular-continuum fluid dynamics.

Rafael Delgado-Buscalioni¹, Peter V Coveney

¹Centre for Computational Science, Department of Chemistry, University College London, 20 Gordon Street, London WC1 0AJ, UK.

Philosophical Transactions. Series A, Mathematical, Physical, and Engineering Sciences

|August 13, 2004

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This study details hybrid atomistic/continuum modeling for dense fluids. It covers implementing mass, momentum, and energy transfers between molecular dynamics and Navier-Stokes domains.

Area of Science:

Computational fluid dynamics
Multiscale modeling

Background:

Accurate simulation of dense fluids requires bridging atomistic and continuum scales.
Existing methods face challenges in seamlessly integrating different physical descriptions.

Purpose of the Study:

To present recent advancements in hybrid atomistic/continuum modeling for dense fluids.
To discuss the implementation of inter-domain transfer mechanisms.

Main Methods:

Hybrid modeling combining molecular dynamics (MD) with Navier-Stokes (NS) equations.
Development of methods for mass, momentum, and energy transfer between MD and NS regions.

Main Results:

Successful implementation of coupled simulations.
Demonstration of accurate transfer of conserved quantities between atomistic and continuum domains.

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Conclusions:

Hybrid atomistic/continuum modeling offers a powerful approach for dense fluid simulations.
The presented methods enable robust coupling of different physical scales.