Theoretical description of molecular permeation via surface diffusion through graphene nanopores

We establish a theoretical model to describe the surface molecular permeation through two-dimensional graphene nanopores based on the surface diffusion equation and Fick’s law. The model is established by considering...

Comparisons of Two Types of Particle Tracking Models Including the Effects of Vertical Velocity Shear

In this study, two types of particle tracking models were presented to investigate the applicability in the two-dimensional solute mixing simulations. The conventional particle tracking model, denoted as PTM, was developed based on Fick’s law, which adopted the dispersion coefficient to calculate the random displacements. The other model is the particle dispersion model (PDM), which computes the shear dispersion process by dividing into two computation procedures as the shear translation and the vertical mixing. The PTM and the PDM included the effects of vertical profiles of velocity in the computation of dispersion coefficients and the shear translation step, respectively. The main difference between the two models is whether the shear dispersion process is reproduced using Fick’s law or the direct computation method. These differences were clearly revealed by comparing with the analytic solution of the advection-dispersion equation. The concentration curve resulting from the PTM shows the Gaussian curves, which were well-fitted with the analytic solution in both initial and Taylor periods. Meanwhile, the PDM presented skewed curves in the initial period and gradually turned to the symmetric shape in the Taylor period. The inherent differences of the two particle tracking models were scrutinized against the two-dimensional tracer test results, which show the non-Fickian mixing properties. The comparisons of concentration–time curves reveal that the PDM reproduced a more accurate shape of the curves than the results by the PTM by demonstrating skewed concentration curves.