MF treatments yield reasonable results at high ratios of reaction rate k to hop rate h of the particles, but fail completely at low k=h due to the over-estimation of fluxes of particles within the pore. One of the most common methods to obtain approximate solutions is to use Mean Field (MF) theory. The equations can be written exactly, however, coupling between the equations and terms within the equations make it impossible to solve them exactly approximations must be made. These coarse-grained systems can be exactly described by a set of coupled stochastic master equations, that describe the reaction-diffusion kinetics of the system. Both techniques can be computationally expensive, both time and resource wise. Computer simulations using Molecular Dynamics (MD) techniques are prohibitive, so instead coarse grained one-dimensional models with the aid of Kinetic Monte Carlo (KMC) simulations are used. Computational simulations are often used to study these complex nonequilibrium systems. single-file diffusion) and its impact in the reaction yield in catalytic processes. This is in part due to the possibility of anomalous transport effects (e.g. ![]() Transport and reaction in zeolites and other porous materials, such as mesoporous silica particles, has been a focus of interest in recent years.
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