Molecular Dynamics in the Presence of External Electric Fields

English, Niall J.

doi:10.1039/9781839163043-00263

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Theoretical and Computational Chemistry Series

Effects of Electric Fields on Structure and Reactivity: New Horizons in Chemistry

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Hardback ISBN:

978-1-83916-169-8

PDF ISBN:

978-1-83916-304-3

EPUB ISBN:

978-1-83916-305-0

Special Collection: 2021 ebook collection

Series: Theoretical and Computational Chemistry Series

No. of Pages:

428

Published online:

05 Mar 2021

Published in print:

18 Mar 2021

Book Chapter

CHAPTER 8: Molecular Dynamics in the Presence of External Electric Fields

Niall J. English

School of Chemical and Bioprocess Engineering, University College Dublin

Belfield

Dublin 4

Ireland

[email protected]

https://orcid.org/0000-0002-8460-3540

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Doi:

https://doi.org/10.1039/9781839163043-00263

Published:

05 Mar 2021
Special Collection: 2021 ebook collection

Series: Theoretical and Computational Chemistry Series

Page range:

263 - 316

In this chapter, non-equilibrium molecular-dynamics (NEMD) simulation in the presence of external electric fields (EEFs) will be discussed, including time-varying and electromagnetic fields. In particular, recent progress in field-driven ab initio molecular dynamics shall be reviewed, as well advances in NEMD using empirical potentials, as well as the utility and potential impact and prospects for exploitation of such simulations for real-world and industrial end use (such as understanding chemical reactivity).

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