UCL Discovery
UCL home » Library Services » Electronic resources » UCL Discovery

Global-density fluctuations in methane clathrate hydrates in externally applied electromagnetic fields

Waldron, CJ; English, NJ; (2017) Global-density fluctuations in methane clathrate hydrates in externally applied electromagnetic fields. The Journal of Chemical Physics , 147 (2) , Article 024506. 10.1063/1.4990029. Green open access

[thumbnail of Global density fluctuations in methane clathrate hydrates in externally applied electromagnetic fields.pdf]
Preview
Text
Global density fluctuations in methane clathrate hydrates in externally applied electromagnetic fields.pdf - Published Version

Download (2MB) | Preview

Abstract

Non-equilibrium molecular-dynamics simulations of bulk methane clathrate hydrates have been conducted in a range of externally applied electromagnetic (e/m) fields. Studies into frequencies of system(or “global”)-mass-density fluctuations showed that these clathrates have three major modes: the dominant one is attributable to water molecules’ librations and occurs at 720 cm−1, regardless of any applied e/m fields. One of the more minor system-density fluctuations arises at 10-12 cm−1 and is caused by the propagation of local-density fluctuations; again, this is independent of e/m fields. The final density fluctuation is caused by e/m fields, and it only becomes apparent for field strengths of 1.2 V/nm or higher. The frequency of this mode is always twice the frequency of the applied e/m field. It was shown that the main qualitative features of the translational and librational densities of states (DOSs) were unaffected by the application of e/m fields; however, a slight coupling effect was observed, producing a peak in all DOSs at the frequency of the applied field. This study showed that e/m fields below a certain intensity threshold do not lead to any marked structural distortion or dissociation effect on pre-existing bulk clathrates, in which the hydrogen-bonding structure of the lattice remains intact. This is verified by system-density and configurational-energy values as well as radial distribution functions.

Type: Article
Title: Global-density fluctuations in methane clathrate hydrates in externally applied electromagnetic fields
Open access status: An open access version is available from UCL Discovery
DOI: 10.1063/1.4990029
Publisher version: http://doi.org/10.1063/1.4990029
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 Engineering Science
UCL > Provost and Vice Provost Offices > UCL BEAMS > Faculty of Engineering Science > Dept of Chemical Engineering
URI: https://discovery.ucl.ac.uk/id/eprint/10041084
Downloads since deposit
143Downloads
Download activity - last month
Download activity - last 12 months
Downloads by country - last 12 months

Archive Staff Only

View Item View Item