Methane hydrate: shifting the coexistence temperature to higher temperatures with an external electric field
Tipo de documentoArtículo
Fecha de publicación2016-01-01
Condiciones de accesoAcceso abierto
In the present work, we used molecular dynamic simulations of the equilibrium NPT ensemble to examine the effect of an external electric field on the three-phase coexistence temperature of methane gas, liquid water and methane hydrate. For these simulations, we used the TIP4P/Ice rigid water model and a single-site model for methane. The simulations were implemented at two pressures, 400 and 250bar, over temperatures ranging from 285 to 320K and from 280 to 315K, respectively. The application of an external electric field in the range of 0.1-0.9caused the effect of the thermal vibrations of the water molecules to become attenuated. This resulted in a shift of the three-phase coexistence temperature to higher temperatures. Electric fields below this range did not cause a difference in the coexistence temperature, and electric fields above this range enhanced the thermal effect. The shift had a magnitude of 22.5K on average.
CitaciónLuis, D., Lopez, J., Maspoch, M., Franco-Urquiza, E., Saint, H. Methane hydrate: shifting the coexistence temperature to higher temperatures with an external electric field. "Molecular simulation", 1 Gener 2016, vol. 42, núm. 12, p. 1014-1023.