Physics behind the oscillation of pressure tensor autocorrelation function for nanocolloidal dispersions

In this work, extensive equilibrium molecular dynamics simulations are conducted to explore the physics behind the oscillation of pressure tensor autocorrelation function (PTACF) for nanocolloidal dispersions, which leads to strong instability in viscosity calculation. By reducing the particle size and density, we find the intensity of the oscillation decreases while the frequency of the oscillation becomes higher. Careful analysis of the relationship between the oscillation and nanoparticle characteristics reveals that the stress wave scattering/reflection at the particle-liquid interface plays a critical role in PTACF oscillation while the Brownian motion/vibration of solid particles has little effect. Our modeling proves that it is practical to eliminate the PTACF oscillation through suppressing the acoustic mismatch at the solid-liquid interface by designing special nanoparticle materials. It is also found when the particle size is comparable with the wavelength of the stress wave, diffraction of stress wave happens at the interface. Such effect substantially reduces the PTACF oscillation and improves the stability of viscosity calculation.