Futera, Z;
English, NJ;
(2017)
Communication: Influence of external static and alternating electric fields on water from long-time non-equilibrium ab initio molecular dynamics.
The Journal of Chemical Physics
, 147
(3)
, Article 031102. 10.1063/1.4994694.
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Abstract
The response of water to externally applied electric fields is of central relevance in the modern world, where many extraneous electric fields are ubiquitous. Historically, the application of external fields in non-equilibrium molecular dynamics has been restricted, by and large, to relatively inexpensive, more or less sophisticated, empirical models. Here, we report long-time non-equilibrium ab initio molecular dynamics in both static and oscillating (time-dependent) external electric fields, therefore opening up a new vista in rigorous studies of electric-field effects on dynamical systems with the full arsenal of electronic-structure methods. In so doing, we apply this to liquid water with state-ofthe-art non-local treatment of dispersion, and we compute a range of field effects on structural and dynamical properties, such as diffusivities and hydrogen-bond kinetics. Published by AIP Publishing.
| Type: | Article |
|---|---|
| Title: | Communication: Influence of external static and alternating electric fields on water from long-time non-equilibrium ab initio molecular dynamics |
| Open access status: | An open access version is available from UCL Discovery |
| DOI: | 10.1063/1.4994694 |
| Publisher version: | http://doi.org/10.1063/1.4994694 |
| Language: | English |
| Additional information: | This version is the version of record. For information on re-use, please refer to the publisher’s terms and conditions. |
| UCL classification: | UCL UCL > Provost and Vice Provost Offices > UCL BEAMS UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Maths and Physical Sciences |
| URI: | https://discovery-pp.ucl.ac.uk/id/eprint/10027879 |
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