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Perspectives on external electric fields in molecular simulation: progress, prospects and challenges.

Niall J English1, Conor J Waldron

  • 1School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland. niall.english@ucd.ie.

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Summary

This review explores using external electric fields in molecular simulations. These simulations offer potential for industrial applications by revealing microscopic mechanisms of field effects in various systems.

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Area of Science:

  • Computational chemistry and physics
  • Materials science
  • Biophysics

Background:

  • Molecular simulations are crucial for understanding material and biological systems.
  • External electric fields can influence molecular behavior, but their simulation presents challenges.
  • Bridging the gap between simulation and experimental relevance is key for practical applications.

Purpose of the Study:

  • To review the application of diverse external electric fields in molecular simulations.
  • To discuss the potential impact and industrial utility of these simulations.
  • To highlight recent advances and persistent challenges in the field.

Main Methods:

  • Discussion of non-equilibrium molecular dynamics (NEMD).
  • Exploration of ab initio and empirical potential molecular dynamics simulations.
  • Focus on challenges in thermostatting, scaling field amplitudes, and timescale limitations.

Main Results:

  • Progress in applying external fields to ab initio molecular dynamics.
  • Identification of challenges in observing low-frequency/intensity field effects and phase space sampling.
  • Demonstration of field applications in aqueous, nanoscale, and biological systems.

Conclusions:

  • External electric field simulations hold significant promise for real-world and industrial applications.
  • A deeper molecular-level understanding of field effects is crucial for their control.
  • Further research is needed to overcome simulation challenges and enhance experimental relevance.