当前位置: X-MOL 学术Chem. Phys. › 论文详情
Our official English website, www.x-mol.net, welcomes your feedback! (Note: you will need to create a separate account there.)
Water diffusion in carbon nanotubes under directional electric frields: Coupling between mobility and hydrogen bonding
Chemical Physics ( IF 2.3 ) Pub Date : 2020-05-11 , DOI: 10.1016/j.chemphys.2020.110849
Débora N. de Freitas , Bruno H.S. Mendonça , Mateus H. Köhler , Marcia C. Barbosa , Matheus J.S. Matos , Ronaldo J.C. Batista , Alan B. de Oliveira

Molecular Dynamics simulations of water confined in carbon nanotubes subjected to external electric fields show that water mobility strongly depends on the confining geometry, the intensity and directionality of the electric field. While fields forming angles of 0° and 45° slow down the water dynamics by increasing organization, perpendicular fields can enhance water diffusion by decreasing hydrogen bond formation. For 1.2 diameter long nanotubes, the parallel field destroys the ice-like water structure increasing mobility. These results indicate that the structure and dynamics of confined water are extremely sensitive to external fields and can be used to facilitate filtration processes.



中文翻译:

定向电引线下碳纳米管中的水扩散:迁移率和氢键之间的耦合

受限于碳纳米管中的水在外部电场作用下的分子动力学模拟表明,水的迁移率在很大程度上取决于约束几何形状,电场的强度和方向性。而场形成的角度0°45°通过增加组织来减缓水动力学,垂直场可以通过减少氢键形成来增强水的扩散。对于直径为1.2的长纳米管,平行电场破坏了冰状水结构,从而增加了流动性。这些结果表明,承压水的结构和动力学对外部场极为敏感,可用于促进过滤过程。

更新日期:2020-05-11
down
wechat
bug