title: A theoretical study of the dissociation of the sI methane hydrate induced by an external electric field.
abstract: Molecular dynamics simulations in the equilibrium isobaric-isothermal (NPT) ensemble were used to examine the strength of an external electric field required to dissociate the methane hydrate sI structure. The water molecules were modeled using the four-site TIP4P/Ice analytical potential and methane was described as a simple Lennard-Jones interaction site. A series of simulations were performed at T = 260 K with P = 80 bars and at T = 285 K with P = 400 bars with an applied electric field ranging from 1.0 V nm(-1) to 5.0 V nm(-1). For both (T,P) conditions, applying a field greater than 1.5 V nm(-1) resulted in the orientation of the water molecules such that an ice Ih-type structure was formed, from which the methane was segregated. When the simulations were continued without the external field, the ice-like structures became disordered, resulting in two separate phases: gas methane and liquid water.
authors.affiliation: CONACYT Research Fellow-Centro de Ingeniería y Desarrollo Industrial, Av. Playa Pie de la Cuesta No. 702, Desarrollo San Pablo, Querétaro, Querétaro 76125, Mexico.
authors.forename: D P
authors.initials: DP
authors.lastname: Luis
authors.affiliation: CONACYT Research Fellow-Centro de Ingeniería y Desarrollo Industrial, Av. Playa Pie de la Cuesta No. 702, Desarrollo San Pablo, Querétaro, Querétaro 76125, Mexico.
authors.forename: E C
authors.initials: EC
authors.lastname: Herrera-Hernández
authors.affiliation: Instituto de Ciencias Físicas, Universidad Autónoma de México, Apartado Postal 48-3, Cuernavaca, Morelos 62251, Mexico.
authors.forename: H
authors.initials: H
authors.lastname: Saint-Martin