Safaei Sina, Archereau Aurélien Y M, Hendy Shaun C, Willmott Geoff R
The MacDiarmid Institute for Advanced Materials and Nanotechnology, Department of Physics, University of Auckland, New Zealand.
Soft Matter. 2019 Aug 21;15(33):6742-6752. doi: 10.1039/c9sm00694j.
We study the forces and torques on individual Janus nanoparticles in a fluid flow using molecular dynamics simulations. In particular, we consider amphiphilic Janus nanospheres that have different slip boundary conditions on each hemisphere, and calculate the forces and torques experienced by them as a function of their orientation with respect to the flow direction. Furthermore, we examine nanoparticles that are deformed slightly from a spherical shape, and have no-slip boundary conditions. We compare the simulation results to the predictions of previously introduced theoretical approaches, which compute the forces and torques on particles with variable slip lengths or aspherical deformations that are much smaller than the particle radius. We found that there is good qualitative agreement between the forces and torques computed from our simulations and the theoretical predictions, and the forces quantitatively agree when the assumptions made in the theoretical descriptions are satisfied.
我们使用分子动力学模拟研究了流体流动中单个Janus纳米颗粒上的力和扭矩。具体而言，我们考虑了在每个半球具有不同滑移边界条件的两亲性Janus纳米球，并计算了它们相对于流动方向的取向函数所经历的力和扭矩。此外，我们研究了从球形略微变形且具有无滑移边界条件的纳米颗粒。我们将模拟结果与先前引入的理论方法的预测进行了比较，该理论方法计算了具有可变滑移长度或远小于颗粒半径的非球形变形的颗粒上的力和扭矩。我们发现，从我们的模拟计算出的力和扭矩与理论预测之间在定性上有很好的一致性，并且当理论描述中所做的假设得到满足时，力在定量上也一致。
