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Related Experiment Video

Updated: Jun 17, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

Coupling atomistic and continuum hydrodynamics through a mesoscopic model: application to liquid water.

Rafael Delgado-Buscalioni¹, Kurt Kremer, Matej Praprotnik

¹Departamento Física Teórica de la Materia Condensada, Universidad Autónoma de Madrid, Campus de Cantoblanco, E-28049 Madrid, Spain. rafael.delgado@uam.es

The Journal of Chemical Physics

|January 12, 2010

Summary

We developed a robust triple-scale simulation for liquid water, effectively integrating atomistic, mesoscopic, and continuum models. This method allows seamless insertion of large molecules into simulations, enhancing molecular modeling capabilities.

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Last Updated: Jun 17, 2026

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

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Published on: April 12, 2019

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Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

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Area of Science:

Computational physics
Molecular dynamics
Fluid dynamics

Background:

Simulating large molecules in liquid water presents challenges for traditional models.
Integrating different scales of molecular simulation is crucial for complex systems.

Purpose of the Study:

To develop and validate a triple-scale simulation framework for liquid water.
To enable the insertion of large molecules into atomistic simulations via a mesoscopic region.

Main Methods:

Concurrent coupling of atomistic, mesoscopic, and continuum models.
Development of a triple-scale hydrodynamic solver for molecular liquids.
Utilizing adaptive resolution forces for linear momentum conservation.

Main Results:

Demonstrated robustness of the triple-scale scheme regardless of mesoscopic model details.
Successfully enabled insertion of large molecules into atomistic domains.
Validated the conservation of linear momentum within the multiscale framework.

Conclusions:

The triple-scale simulation approach is effective for molecular liquids.
This method is suitable for open domain simulations involving large molecules.
Applicable to grand canonical ensemble and nonequilibrium simulations.