The effects of an external electric field on the structure and stability of the nitrogen hydrate confined in a single-walled carbon nanotube(CNT)were studied by using molecular dynamics(MD)simulations.It was found tha...The effects of an external electric field on the structure and stability of the nitrogen hydrate confined in a single-walled 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.展开更多
We investigate the influence of an external electric field on the dewetting behavior of nitrogen-water systems between two hydrophobic plates using molecular dynamics simulations. It is found that the critical distanc...We investigate the influence of an external electric field on the dewetting behavior of nitrogen-water systems between two hydrophobic plates using molecular dynamics simulations. It is found that the critical distance of dewetting increases obviously with the electric field strength, indicating that the effective range of hydrophobic attraction is extended. The mechanism behind this interesting phenomenon is related to the rearrangement of hydrogen bond networks between water molecules induced by the external electric field. Changes in the hydrogen bond networks and in the dipole orientation of the water molecules result in the redistribution of the neutral nitrogen molecules, especially in the region close to the hydrophobic plates. Our findings may be helpful for understanding the effects of the electric field on the long-range hydrophobic interactions.展开更多
基金Project supported by the National Natural Science Foundation of China(Grant No.11875237).
文摘The effects of an external electric field on the structure and stability of the nitrogen hydrate confined in a single-walled 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.
基金Project supported by the National Natural Science Foundation of China (Grant No. 11875237)。
文摘We investigate the influence of an external electric field on the dewetting behavior of nitrogen-water systems between two hydrophobic plates using molecular dynamics simulations. It is found that the critical distance of dewetting increases obviously with the electric field strength, indicating that the effective range of hydrophobic attraction is extended. The mechanism behind this interesting phenomenon is related to the rearrangement of hydrogen bond networks between water molecules induced by the external electric field. Changes in the hydrogen bond networks and in the dipole orientation of the water molecules result in the redistribution of the neutral nitrogen molecules, especially in the region close to the hydrophobic plates. Our findings may be helpful for understanding the effects of the electric field on the long-range hydrophobic interactions.
