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First principles-based multiscale atomistic methods for input into first principles nonequilibrium transport across

Tao Cheng1, Andres Jaramillo-Botero1, Qi An1,2

  • 1Materials and Process Simulation Center, California Institute of Technology, Pasadena, CA 91125.

Proceedings of the National Academy of Sciences of the United States of America
|August 5, 2018
PubMed
Summary
This summary is machine-generated.

Bridging the gap between quantum mechanics and continuum models is crucial for understanding interfacial transport. New methods are needed to extend atomistic simulations for accurate chemistry in large-scale simulations.

Keywords:
electron force fieldmolecular dynamicsmultiscale simulationquantum mechanicsreactive force fields

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Area of Science:

  • Physical Chemistry
  • Materials Science
  • Computational Physics

Background:

  • Continuum models describe nonequilibrium transport and mixing at interfaces across various scales.
  • These models often lack atomistic detail, which is critical at interfacial boundaries.
  • Current quantum mechanics (QM) calculations are limited to small scales (hundreds of atoms, picoseconds).

Purpose of the Study:

  • To address the challenge of coupling atomistic chemistry with continuum-scale transport phenomena.
  • To explore strategies for extending the scale of first principles-based atomistic simulations.
  • To enable accurate incorporation of chemistry into continuum modeling of turbulent transport at interfaces.

Main Methods:

  • Focus on recent progress in first principles-based atomistic simulations.
  • Investigate strategies to increase accuracy at very large scales.
  • Develop methods to dramatically decrease computational effort in simulations.

Main Results:

  • Significant advancements are being made in extending the scale of atomistic simulations.
  • Strategies are emerging to bridge the gap between QM accuracy and large-scale phenomena.
  • Progress is being achieved in reducing computational demands for large-scale simulations.

Conclusions:

  • Extending atomistic simulation scales while retaining QM accuracy is essential for accurate interfacial transport modeling.
  • Developing practical methods to bridge these scales is a key area of ongoing research.
  • These developments will enable more comprehensive continuum modeling of complex interfacial processes.