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Nonequilibrium multiscale computational model.

Xiaohu Liu¹, Shaofan Li

¹Department of Civil and Environmental Engineering, University of California, Berkeley, California 94720, USA.

The Journal of Chemical Physics

|April 7, 2007

Summary

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This study introduces a computational multiscale method for simulating nonequilibrium thermomechanical processes. The approach accurately models thermodynamics at the fine scale and provides precise coarse-grained results.

Area of Science:

Computational physics
Materials science
Thermodynamics

Background:

Simulating coupled, nonequilibrium thermomechanical processes presents significant computational challenges.
Existing methods often struggle to accurately bridge different scales of physical phenomena.

Purpose of the Study:

To develop a novel computational multiscale method for simulating coupled, nonequilibrium thermomechanical processes.
To enable accurate thermodynamic and macroscopic predictions across different scales.

Main Methods:

Coupling thermomechanical equations at the coarse scale with nonequilibrium molecular dynamics at the fine scale.
Implementing distributed coarse-scale thermostats for fine-scale atom subsets.
Utilizing a coarse-grained Helmholtz free energy to derive macroscopic quantities.

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Main Results:

The proposed framework successfully reproduces correct thermodynamics at the fine scale.
Accurate coarse-grained results are achieved, validating the multiscale approach.
The distributed thermostat concept effectively links fine and coarse scales.

Conclusions:

The developed computational multiscale method offers a robust approach for simulating complex thermomechanical systems.
This framework advances the ability to model nonequilibrium phenomena across multiple length and time scales.
The method provides a pathway for accurate predictions in materials science and engineering applications.