An Efficient Multiscale-Linking Algorithm for Particle Deposition
R.V. Magan and R. Sureshkumar
Washington University, US
Keywords: multiscale, Brownian dynamics, monolayer, colloid deposition
A multiscale-linking computer simulation of irreversible deposition of particles is developed by integrating mesoscopic Brownian dynamics simulations with continuum level conservation laws. The algorithm accounts for the flux of the particles from the bulk suspension into the simulation box by solving the macroscopic mass conservation equation. The location of particles introduced from the bulk into the simulation is derived from the appropriate probability distribution function of the motion of particles using the concept of probability after effect factor. This simulation technique is validated for the deposition of diffusing non-interacting particles leading to a monolayer formation. We show that the results for the kinetics and surface structures of the deposit are in full accordance with theoretical and previous simulation predictions.
Nanotech 2004 Conference Technical Program Abstract