Effects of externally-applied static electric fields on hydrogen hydrates: a molecular dynamics study

ABSTRACTExtensive molecular dynamics simulations in the equilibrium isobaric -isothermal (NPT) ensemble were developed to examine the strength of an external electric field required to dissociate the hydrogen clathrate hydrates using the direct coexistence method. The water molecules were modelled using the four-site TIP4P/Ice empirical potential, and the hydrogen molecules were described using a three-site potential. The simulations were performed at different pressures (p = 2000, 3000, 4000 and 5000bar). At each pressure a series of simulations were developed at a fixed temperature changing the externally-applied static electric field from 0.1 to 1.1V/nm. In addition, we explored the dynamics of the H2 molecules through clathrate hydrate cages and observed different behaviours of the H2 molecules when the electric field is applied and estimates of the diffusion coefficients of hydrogen molecules were made in each axis.KEYWORDS: Molecular dynamicshydrogen hydrateselectric field AcknowledgmentsD.P. Luis and A. González-Calderón thank CONAHCyT for the support through the investigadores por México CONAHCyT programme. We also thank to CIDESI for the use of the supercomputer of CIDESI sede Campeche.Disclosure statementNo potential conflict of interest was reported by the author(s).