均匀流中Janus粒子动力学的分子动力学模拟
Molecular Dynamics Simulations of Janus Particle Dynamics in Uniform Flow
摘要：
我们使用分子动力学模拟来研究Janus粒子的动力学，微米或纳米粒子，这不是球对称的，在一个简单的液体的均匀流动。特别是，我们认为在其表面上的固液相互作用的不对称的球体和计算的力和扭矩所经历的颗粒作为其相对于流的方向的函数。我们还研究了从球形稍微变形的粒子。我们将模拟结果与先前介绍的理论方法的预测进行比较，该方法计算具有可变滑移长度或远小于颗粒半径的非球面变形的颗粒上的力和扭矩。我们发现，从我们的模拟和理论预测计算的力和扭矩之间有很好的协议，当滑动条件被施加到第一层的液体分子邻近的表面。
英文摘要：
We use molecular dynamics simulations to study the dynamics of Janus particles, micro- or nanoparticles which are not spherically symmetric, in the uniform flow of a simple liquid. In particular we consider spheres with an asymmetry in the solid-liquid interaction over their surfaces and calculate the forces and torques experienced by the particles as a function of their orientation with respect to the flow. We also examine particles that are deformed slightly from a spherical shape. We compare the simulation results to the predictions of a previously introduced theoretical approach, which computes the forces and torques on particles with variable slip lengths or aspherical deformations that are much smaller than the particle radius. We find that there is good agreement between the forces and torques computed from our simulations and the theoretical predictions, when the slip condition is applied to the first layer of liquid molecules adjacent to the surface.
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