Lyle School of Engineering, Southern Methodist University, Dallas, Texas 75205, USA.
Department of Mechanical Engineering, Izmir Institute of Technology, Izmir, Turkey.
J Chem Phys. 2017 Oct 28;147(16):164311. doi: 10.1063/1.4996210.
Motivated by electrowetting-based flow control in nano-systems, water transport in graphene nano-channels is investigated as a function of the applied electric field. Molecular dynamics simulations are performed for deionized water confined in graphene nano-channels subjected to opposing surface charges, creating an electric field across the channel. Water molecules respond to the electric field by reorientation of their dipoles. Oxygen and hydrogen atoms in water face the anode and cathode, respectively, and hydrogen atoms get closer to the cathode compared to the oxygen atoms near the anode. These effects create asymmetric density distributions that increase with the applied electric field. Force-driven water flows under electric fields exhibit asymmetric velocity profiles and unequal slip lengths. Apparent viscosity of water increases and the slip length decreases with increased electric field, reducing the flow rate. Increasing the electric field above a threshold value freezes water at room temperature.
受纳米系统中基于电润湿的流动控制启发,研究了在施加电场作用下石墨烯纳米通道中的水输运。对施加相反表面电荷以在通道中产生电场的受限去离子水在石墨烯纳米通道中的水输运进行了分子动力学模拟。水分子通过偶极子的重新取向对电场作出响应。水中的氧原子和氢原子分别面对阳极和阴极,与靠近阳极的氧原子相比,氢原子更靠近阴极。这些效应产生了随着外加电场增加而增加的不对称密度分布。电场驱动的水流表现出不对称的速度分布和不相等的滑移长度。水的表观粘度随着电场的增加而增加,滑移长度减小,从而降低了流速。将电场增加到高于室温下冻结水的阈值值以上。