Theory of wavelet-based coarse-graining hierarchies for molecular dynamics
Berend Christopher Rinderspacher1, Jaydeep P Bardhan2, Ahmed E Ismail3,4
1Weapons and Materials Directorate, United States Army Research Laboratory, Adelphi, Maryland 20783-1138, USA.
Physical Review. E
|January 20, 2018
Summary
This study introduces a multiresolution method to accelerate molecular dynamics simulations using advanced coarse-graining techniques. The approach systematically generates multiple model scales, enhancing the study of complex polymeric materials.
Area of Science:
- Computational Chemistry and Materials Science
- Multiscale Modeling and Simulation
Background:
- Accelerating large-scale molecular dynamics simulations is crucial for understanding complex systems, especially polymeric materials.
- Conventional coarse-graining strategies often involve a limited number of scales and require manual preparation of mappings.
- Bridging atomistic detail with macroscopic behavior necessitates robust multiscale modeling frameworks.
Purpose of the Study:
- To develop a systematic multiresolution approach for compressing degrees of freedom and potentials in molecular dynamics.
- To enable acceleration of large-scale molecular simulations beyond traditional two-level coarse-graining.
- To provide a rigorous framework for generating system-specific coarse-grained models across multiple scales.
Main Methods:
- Utilized diffusion wavelets for graph Laplacians to derive system-specific mappings, bypassing the need for explicit atomistic-to-coarse-grained preparations.
- Developed explicit models for linear (homo)polymers and iterative methods for large-scale wavelet decompositions.
- Implemented a methodology to automatically generate multiple coarse-grained model scales, linking time and length scales.
Main Results:
- A hierarchy of system-specific coarse-grained degrees of freedom was established, offering a clear and rigorous modeling framework.
- The approach successfully goes beyond conventional two-scale coarse-graining, enabling simulations at relevant model scales.
- Demonstrated a method for reintroducing omitted degrees of freedom, crucial for maintaining model fidelity and capturing emergent behaviors in long-time simulations.
Conclusions:
- The proposed multiresolution wavelet-based approach significantly accelerates molecular dynamics simulations of polymeric materials.
- This methodology provides a flexible and rigorous framework for multiscale modeling, adaptable to various chemical systems.
- The ability to generate multiple scales and reintroduce degrees of freedom enhances the accuracy and applicability of coarse-grained models.
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