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Dan Schmidt

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Kinetic Monte Carlo Methods for Computing First Capture Time Distributions in Models of Diffusive Absorption

Andrew J. Bernoff
Second Reader(s)
Alan E. Lindsay (University of Notre Dame)


In this paper, we consider the capture dynamics of a particle undergoing a random walk above a sheet of absorbing traps. In particular, we seek to characterize the distribution in time from when the particle is released to when it is absorbed. This problem is motivated by the study of lymphocytes in the human blood stream; for a particle near the surface of a lymphocyte, how long will it take for the particle to be captured? We model this problem as a diffusive process with a mixture of reflecting and absorbing boundary conditions. The model is analyzed from two approaches. The first is a numerical simulation using a Kinetic Monte Carlo (KMC) method that exploits exact solutions to accelerate a particle-based simulation of the capture time. A notable advantage of KMC is that run time is independent of how far from the traps one begins. We compare our results to the second approach, which is asymptotic approximations of the FPT distribution for particles that start far from the traps. Our goal is to validate the efficacy of homogenizing the surface boundary conditions, replacing the reflecting (Neumann) and absorbing (Dirichlet) boundary conditions with a mixed (Robin) boundary condition.

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