Monte Carlo Simulation of Stochastic Adsorption of Diluted Solute Molecules at an Interface

Here an analytical solution of Fick’s 2 nd law is used to predict the diffusion and the stochastic adsorption of single diluted solute molecules on flat and patterned surfaces. The equations are then compared to the results of several numerical Monte Carlo simulations using a random walk model. The 1D diffusion simulations clarify that the dependence of the solute-surface collision rate on the observation-time (measurement time resolution) is because of the multiple collisions of the same molecules over different time regions. It also surprisingly suggests that due to the self-mimetic fractal function of diffusion, the equation should be corrected by a factor of two. The absorption rate of solute on an adsorptive surface is found to follow a power-law decay function due to an evolving concentration gradient near the surface along with the depletion of the bulk solute molecules on the surface, for example, in a self-assembled monolayer adsorption kinetics. Thus, the analytical equations developed to calculate the collision at a fixed measuring frequency can be extended to map the whole curve over time. In the last section of this work, 3D diffusion simulations suggest that the analytical solution is valid to predict the adsorption rate of the bulk solute to a small group of adsorptive target molecules/area on a bouncing surface, which is a critical process in analyzing the kinetics of many bio-sensing platforms.