Elucidating Traffic Junction Effects in MFI Zeolite Using Kinetic Monte Carlo Simulations
نویسندگان
چکیده
منابع مشابه
Kinetic Monte Carlo Study of Binary Diffusion in MFI-Type Zeolite
1. Introduction Separation induced by kinetic effects has been investigated, using zeolites as a shape selective adsorbent [1]. The control of diffusion process, requiring a precise knowledge of self-, transport and corrected diffusivities (D self , D t and D C , respectively) of molecules inside the nanoporous material, is essential for the design of industrial applications. In the case of str...
متن کاملKinetic Monte-Carlo simulations of sintering
We simulate the sintering of particle aggregates due to surface diffusion. As a method we use Kinetic Monte-Carlo simulations in which elasticity can explicitly be taken into account. Therefore it is possible to investigate the shape relaxation of aggregates also under the influence of an external pressure. Without elasticity we investigate the relaxation time and surface evolution of sintering...
متن کاملKinetic Monte Carlo Simulations: a primer
Direct Monte Carlo simulation evolves according to a stochastic algorithm, so as to explore the entire phase space of the system, i.e., all possible accessible states. Such stochastic attempts at changing the configurations usually have nothing to do with the underlying energy barriers inhibiting (or favoring) such possiblilties. For example, standard Metropolis MC methods applied to systems to...
متن کاملKinetic Monte Carlo simulations with minimal searching.
Kinetic Monte Carlo (KMC) simulations are used to simulate epitaxial crystal growth. Presently, the fastest reported methods use binary trees to search through a list of rates in O(log(2) M) time, where M is the number of rates. These methods are applicable to an arbitrary set of rates, but typical KMC bond-counting schemes involve only a finite set of distinct rates. This allows one to constru...
متن کاملKinetic Monte Carlo Simulations of Crystal Growth in Ferroelectric materials
We study the growth process of ferroelectric materials by kinetic Monte Carlo simulations. An ionic model with long-range Coulomb interactions is used to model the relaxor single crystals. The growth is characterized by thermodynamic processes involving adsorption and evaporation, with solid-on-solid restrictions. An algorithm is developed in order to simulate growth under such a model, for whi...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: ACS Omega
سال: 2019
ISSN: 2470-1343,2470-1343
DOI: 10.1021/acsomega.9b01369