Multiscale-linking simulation of irreversible colloidal deposition in the presence of DLVO interactions.
An efficient multiscale-linking algorithm, based on the self-consistent integration of Brownian dynamics simulation of particle trajectories with the solution of the continuum-level conservation equation for particle concentration subject to an adaptive Neumann boundary condition that accounts for the blocking effect of deposition, is developed. The algorithm has been already validated in the case of deposition of noninteracting hard spheres [R.V. Magan, R. Sureshkumar, Multiscale Model. Simul. 2 (2004) 475]. In this study, the above algorithm is extended to incorporate particle interactions modeled by the DLVO theory. The simulations are used to identify a time scale at which the deposition process transitions from a power-law to an asymptotic regime. Detailed characterization of the two regimes is provided for a wide range of ionic strength, particle surface charge density, bulk volume fraction, and substrate potential values. The radial distribution functions obtained for various ionic strengths can be collapsed into a master curve when the radial distance is normalized with respect to a characteristic length scale of inter-particle repulsion. Moreover, simulation results suggest a rescaled, uniformly valid soft random sequential adsorption (RSA) model. Simulation results for the kinetics and monolayers structure compare favorably with experimental data, without the use of adjustable parameters. Comparison with other dynamic simulation techniques shows that while their predictions are qualitatively similar, notable quantitative differences exist especially for small ionic strengths.
Magan
Rahul V
RV
Department of Chemical Engineering, Washington University, Saint Louis, MO 63130, USA.
Sureshkumar
Radhakrishna
R
D000327:Adsorption; D000465:Algorithms; D003102:Colloids / Q000737:chemistry*; D003198:Computer Simulation; D004058:Diffusion; D008962:Models, Theoretical
D003102:Colloids