Molecular Dynamics Simulations of Janus Particle Dynamics in Uniform Flow

TL;DR

This study employs molecular dynamics simulations to analyze the forces and torques on Janus particles with surface asymmetry and slight deformations in uniform flow, validating a theoretical model for such complex particles.

Contribution

It introduces a detailed molecular dynamics approach to quantify forces and torques on asymmetric and slightly deformed Janus particles, validating a theoretical framework.

Findings

Good agreement between simulations and theory for forces and torques

Surface slip conditions are crucial for accurate force predictions

Asymmetry and deformation influence particle dynamics in flow

Abstract

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.