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

Significance Statement

Molecular simulation has contributed much to our fundamental insights on electric- and electromagnetic- field effects on systems of biological interest, including aqueous ones, often at the nanoscale, although the precise mechanism of athermal field effects remains largely unknown. For instance, electric fields have a significant influence on water, a compound of major biological relevance. MD-simulation methods have been developed to incorporate external fields, and these applied to studying DNA sequencing, electroporation and a suite of exciting technological applications, ranging from ion confinement, to pumping and crystallisation. Simulation offers the tantalising prospect of in-field prototyping for process design and molecular-mechanistic insights.

  In terms of outlook for scientific and technological applications, there is much scope for excitement. For instance, the application of electric fields to model effects on long-time protein-folding kinetics and structural rearrangements in viruses, possibly partially immobilised on nanoparticles, will be of importance to nano-medicine, as will modelling electroporation and electrically-driven diffusion for drug-delivery applications into cell membranes, or, indeed, biologically ‘corona-cloaked’ nanoparticles into cells. Modelling field-driven technological applications, such as DNA sequencing and ionic storage, is also deeply exciting. It is expected that this major review will stimulate a good deal of interest within the broad research community.

A wide variety of disparate groups will have an interest, such as: (i) (bio-)physicists, (ii) (bio)chemists, (iii) process engineers, (iv) nanotechnology enthusiasts, (v) microwave-assisted chemistry experts, (vi) device physicists, (vii) the non-equilibrium statistical mechanics community, and both the (viii) method-development and (ix) applications communities within the broad scope of molecular simulation (both classical and quantum).

Perspectives on external electric fields in molecular simulatio progress, prospects and challenges. Advances in Engineering

 

 

Journal Reference

Niall J. English,  Conor J. Waldron. Phys. Chem. Chem. Phys., 2015,17, 12407-12440.

School of Chemical and Bioprocess Engineering, University College Dublin, Belfield, Dublin 4, Ireland.

Abstract

In this review, the application of a wide variety of external electric fields in molecular simulation shall be discussed, including time-varying and electromagnetic, as well as the utility and potential impact and prospects for exploitation of such simulations for real-world and industrial end use. In particular, non-equilibrium molecular dynamics will be discussed, as well as challenges in addressing adequate thermostatting and scaling field amplitudes to more experimentally relevant levels. Attention shall be devoted to recent progress and advances in external fields in ab initio molecular simulation and dynamics, as well as elusive challenges thereof (and, to some extent, for molecular dynamics from empirical potentials), such as timescales required to observe low-frequency and intensity field effects. The challenge of deterministic molecular dynamics in external fields in sampling phase space shall be discussed, along with prospects for application of fields in enhanced-sampling simulations. Finally, the application of external electric fields to a wide variety of aqueous, nanoscale and biological systems will be discussed, often motivated by the possibility of exploitation in real-world applications, which serve to underpin our molecular-level understanding of field effects in terms of microscopic mechanisms, and possibly with a view to control thereof.

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