Mathematics, Faculty of Engineering and Industrial Sciences, and Centre for Molecular Simulation, Swinburne University of Technology, Melbourne, Victoria 3122, Australia.
J Chem Phys. 2013 Apr 21;138(15):154712. doi: 10.1063/1.4801033.
Pumping of fluids confined to nanometer dimension spaces is a technically challenging yet vitally important technological application with far reaching consequences for lab-on-a-chip devices, biomimetic nanoscale reactors, nanoscale filtration devices and the like. All current pumping mechanisms require some sort of direct intrusion into the nanofluidic system, and involve mechanical or electronic components. In this paper, we present the first nonequilibrium molecular dynamics results to demonstrate that non-intrusive electropumping of liquid water on the nanoscale can be performed by subtly exploiting the coupling of spin angular momentum to linear streaming momentum. A spatially uniform rotating electric field is applied to water molecules, which couples to their permanent electric dipole moments. The resulting molecular rotational momentum is converted into linear streaming momentum of the fluid. By selectively tuning the degree of hydrophobicity of the solid walls one can generate a net unidirectional flow. Our results for the linear streaming and angular velocities of the confined water are in general agreement with the extended hydrodynamical theory for this process, though also suggest refinements to the theory are required. These numerical experiments confirm that this new concept for pumping of polar nanofluids can be employed under laboratory conditions, opening up significant new technological possibilities.
将流体限制在纳米尺寸空间中的泵送是一项具有技术挑战性但又至关重要的技术应用,对于芯片实验室设备、仿生纳米尺度反应器、纳米尺度过滤装置等具有深远的影响。所有当前的泵送机制都需要对纳米流体系统进行某种形式的直接侵入,并涉及机械或电子组件。在本文中,我们首次提出非平衡分子动力学结果,证明可以通过巧妙地利用自旋角动量与线性流动动量的耦合,在纳米尺度上对液体水进行非侵入式电泵送。将空间均匀旋转电场施加到水分子上,水分子与它们的永久电偶极矩耦合。由此产生的分子旋转动量被转换为流体的线性流动动量。通过选择性地调整固体壁的疏水性程度,可以产生净单向流动。我们对受限水的线性流速和角速度的结果与该过程的扩展流体动力学理论基本一致,但也表明该理论需要进一步改进。这些数值实验证实,这种用于泵送极性纳米流体的新概念可以在实验室条件下使用,开辟了重要的新技术可能性。