Simulation of aggregating particles in complex flows by the lattice kinetic Monte Carlo method.
We develop and validate an efficient lattice kinetic Monte Carlo (LKMC) method for simulating particle aggregation in laminar flows with spatially varying shear rate, such as parabolic flow or flows with standing vortices. A contact time model was developed to describe the particle-particle collision efficiency as a function of the local shear rate, G, and approach angle, θ. This model effectively accounts for the hydrodynamic interactions between approaching particles, which is not explicitly considered in the LKMC framework. For imperfect collisions, the derived collision efficiency [ɛ=1 - ∫(0)(π/2) sinθ exp(-2cotθΓ(agg)/G)dθ] was found to depend only on Γ(agg)∕G, where Γ(agg) is the specified aggregation rate. For aggregating platelets in tube flow, Γ(agg)=0.683 s(-1) predicts the experimentally measured ε across a physiological range (G = 40-1000 s(-1)) and is consistent with α(2b)β(3)-fibrinogen bond dynamics. Aggregation in parabolic flow resulted in the largest aggregates forming near the wall where shear rate and residence time were maximal, however intermediate regions between the wall and the center exhibited the highest aggregation rate due to depletion of reactants nearest the wall. Then, motivated by stenotic or valvular flows, we employed the LKMC simulation developed here for baffled geometries that exhibit regions of squeezing flow and standing recirculation zones. In these calculations, the largest aggregates were formed within the vortices (maximal residence time), while squeezing flow regions corresponded to zones of highest aggregation rate.
Department of Chemical and Biomolecular Engineering, University of Pennsylvania, Philadelphia, Pennsylvania 19104, USA.
Matthew H
MH
Flamm
Talid
T
Sinno
Scott L
SL
Diamond
D000465:Algorithms; D007700:Kinetics; D056004:Molecular Dynamics Simulation; D009010:Monte Carlo Method; D010316:Particle Size
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