Structure and stability of nitrogen hydrate in a single-walled carbon nanotube under external electric fields

Abstract

The effects of an external electric field on the structure and stability of the nitrogen hydrate confined in a singlewalled carbon nanotube (CNT) were studied by using molecular dynamics (MD) simulations. It was found that the structure of the nitrogen hydrate, the occupancy and distribution of the nitrogen molecules inside the nanotube depend sensitively on the direction of the external electric field. A parallel electric field can destabilize the nitrogen hydrate and cause the release of nitrogen molecules from the ice nanotube of the hydrate. While a vertical electric field can redistribute the nitrogen molecules from the core to the shell of the hydrate. The occupancy of the nitrogen molecules of the hydrate follows a sigmoid-like function as the direction of the electric field changes. Our findings may aid in the development of methods to control gas release and encapsulation by using electric fields.