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Traditional probabilistic methods for the simulation of advection-diffusion equations (ADEs) often overlook the entropic contribution of the discretization, e.g., the number of particles, within associated numerical methods. Many times, the gain in accuracy of a highly discretized numerical model is outweighed by its associated computational costs or the noise within the data. We address the question of how many particles are needed in a simulation to best approximate and estimate parameters in one-dimensional advective-diffusive transport. To do so, we use the well-known Akaike Information Criterion (AIC) and a recently-developed correction called the Computational Information Criterion (COMIC) to guide the model selection process. Random-walk and mass-transfer particle tracking methods are employed to solve the model equations at various levels of discretization. Numerical results demonstrate that the COMIC provides an optimal number of particles that can describe a more efficient model in terms of parameter estimation and model prediction compared to the model selected by the AIC even when the data is sparse or noisy, the sampling volume is not uniform throughout the physical domain, or the error distribution of the data is non-IID Gaussian., Comment: 24 pages

Several Lagrangian methodologies have been proposed in recent years to simulate advection-dispersion of solutes in fluids as a mass exchange between numerical particles carrying the fluid. In this paper, we unify these methodologies, showing that mass transfer particle tracking (MTPT) algorithms can be framed within the context of smoothed particle hydrodynamics (SPH), provided the choice of a Gaussian smoothing kernel whose bandwidth depends on the dispersion and the time discretization. Numerical simulations are performed for a simple dispersion problem, and they are compared to an analytical solution. Based on the results, we advocate for the use of a kernel bandwidth of the size of the characteristic dispersion length $\ell=\sqrt{2D\mathrm\Delta t}$ at least given a “dense enough” distribution of particles, for in this case the mass transfer operation is not just an approximation, but in fact the exact solution, of the solute’s displacement by dispersion in a time step., Peer Reviewed, Postprint (author's final draft)