Multiscale Computational Approaches for the Dynamics of Colloidal Systems

Colloidal systems such as nano- and microscale particles or droplets dispersed in different fluid media are relevant to numerous applications in materials science, energy research, and biomedical engineering. There is an outstanding need for computational methods that can accurately predict the dynamics of these systems on the colloidal scale (100 nm to 100 micron). Conventional continuum-based descriptions can encounter significant limitations in modeling the dynamics of colloidal systems, owing to the tight coupling between molecular interactions and transport processes across a wide range of physical scales. Microscopic models (e.g., classical non-equilibrium molecular dynamics) can accurately describe interfacial phenomena such as dynamic wetting and capillarity at the nanoscales. However, only mesoscopic models (e.g., Langevin/Stokesian dynamics, lattice Boltzmann) have made feasible the numerical study of macroscopic (observable) dynamic processes such as wetting-dewetting transitions, adsorption at interfaces, or self-assembly at scales relevant to engineering applications. 

In this talk, I will present recent theoretical developments and computational work employing molecular dynamics, lattice Boltzmann methods, and multiscale approaches, studying the dynamics of colloidal particles and droplets at interfaces with nanoscale physico-chemical structure. In addition I will discuss strategies that aim to bridge the gap between predictions from fully-atomistic and mesoscopic simulations of the dynamics of soft matter and complex fluids.