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Back-mapping augmented adaptive resolution simulation.

S Thaler1, M Praprotnik2, J Zavadlav1

  • 1Professorship of Multiscale Modeling of Fluid Materials, Department of Mechanical Engineering, Technical University of Munich, Munich, Germany.

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|November 3, 2020
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Summary
This summary is machine-generated.

We introduce the Energy Minimized AT (DOF) Insertion (EMATI) method to improve multiscale simulations. EMATI enhances computational efficiency and accuracy by directly coupling atomistic and coarse-grained resolutions without hybrid regions.

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Area of Science:

  • Computational Chemistry
  • Molecular Dynamics
  • Multiscale Modeling

Background:

  • Concurrent multiscale techniques like Adaptive Resolution Scheme (AdResS) offer computational advantages over atomistic (AT) simulations.
  • AdResS methods often require hybrid regions for numerical stability during atomistic degrees of freedom (DOFs) re-insertion.
  • Random DOF insertion can lead to overlapping AT potentials, posing challenges for simulation accuracy.

Purpose of the Study:

  • To develop a novel method for direct coupling of atomistic and coarse-grained resolutions in multiscale simulations.
  • To address the numerical instability issues arising from random DOF insertion at the resolution interface.
  • To enhance the accuracy and applicability of AdResS simulations.

Main Methods:

  • Proposed the Energy Minimized AT (DOF) Insertion (EMATI) method.
  • EMATI utilizes informed insertion of AT DOFs to resolve overlapping potential issues.
  • Implemented and tested AdResS-EMATI in a liquid butane system.

Main Results:

  • AdResS-EMATI demonstrated improved structural and thermodynamic properties at the interface compared to existing AdResS approaches.
  • The method enables direct coupling of AT and coarse-grained resolutions without modifying interaction potentials.
  • Successfully extended AdResS applicability to systems where force capping is insufficient.

Conclusions:

  • EMATI provides a robust solution for direct multiscale coupling, eliminating the need for hybrid regions.
  • This advancement enhances the reliability and scope of AdResS simulations.
  • The informed DOF insertion strategy significantly improves interface properties in multiscale modeling.