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Updated: Feb 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

Multiscale Molecular Dynamics Approach to Energy Transfer in Nanomaterials.

John M Espinosa-Duran¹, Yuriy V Sereda¹, Andrew Abi-Mansour¹

¹Center for Theoretical and Computational Nanoscience, Department of Chemistry, Indiana University , Bloomington, Indiana 47405, United States.

Journal of Chemical Theory and Computation

|December 2, 2017

Summary

This study introduces a multiscale theory for energy transfer, capturing long-scale energy density variations alongside atomic dynamics. This method provides insights into physics and efficient simulations, avoiding phenomenological models.

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Last Updated: Feb 17, 2026

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Area of Science:

Multiscale physics
Computational chemistry
Materials science

Background:

Energy transfer is crucial in nanoscale systems.
Existing models often rely on phenomenological equations, limiting accuracy.
Bridging atomic and continuum scales in energy transfer remains a challenge.

Purpose of the Study:

To develop a multiscale theory for energy transfer.
To capture coevolving long-scale energy density and atomistic dynamics.
To provide an efficient simulation algorithm for energy transfer.

Main Methods:

Developed a theory based on the N-atom Liouville equation and interatomic force fields.
Employed molecular dynamics simulations for nanoparticles in a water bath.
Computed energy density fields using varying grid densities.

Main Results:

The multiscale theory accurately captures energy transfer dynamics.
Results depend significantly on grid density and nanoparticle material.
Observed nonuniform temperature distributions and enhanced surface fluctuations.

Conclusions:

The introduced method effectively models energy transfer at multiple scales.
It offers a physics-based alternative to phenomenological continuum models.
The approach reveals atomic-scale effects on macroscopic energy transfer.