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Dynamics of an inhomogeneously coarse grained multiscale system
Stefano Curtarolo1, Gerbrand Ceder
1Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA.
Physical Review Letters
|July 5, 2002
Summary
This study introduces a new coarse-grained dynamics approach for materials science. It enables the calculation of temperature-dependent properties and transport phenomena, potentially forming a multiscale molecular dynamics method.
Area of Science:
- Computational Materials Science
- Multiscale Modeling
- Statistical Mechanics
Background:
- Studying material phenomena across various length scales requires flexible coarse-graining methods.
- Existing static coarse-graining techniques are limited, lacking dynamic descriptions.
Purpose of the Study:
- To develop a dynamic approach for coarse-grained material models.
- To enable the calculation of temperature-dependent and transport properties.
- To lay the groundwork for a generalized multiscale molecular dynamics method.
Main Methods:
- Developed a coarse-graining dynamics approach.
- Applied renormalization group theory to create local potential models.
- Utilized the approximation of local thermodynamical equilibrium.
- Calculated thermal and mechanical properties based on average node dynamics.
Main Results:
- Successfully derived a dynamics for coarse-grained models.
- Enabled the computation of temperature-dependent material properties.
- Provided a framework for calculating transport properties.
Conclusions:
- The proposed method allows for the study of material phenomena at multiple length scales.
- This approach can yield temperature-dependent and transport properties.
- Further generalization may lead to a powerful multiscale molecular dynamics technique.