Dynamic Monte-Carlo and mean-field study of the effect of strong adsorption sites on self-diffusion in zeolites

1999 ◽  
Vol 54 (15-16) ◽  
pp. 3455-3463 ◽  
Author(s):  
Marc-Olivier Coppens ◽  
Alexis T. Bell ◽  
Arup K. Chakraborty
Keyword(s):  
Monte Carlo ◽  
Field Study ◽  
Mean Field ◽  
Self Diffusion ◽  
Adsorption Sites ◽  
Dynamic Monte Carlo ◽  
Strong Adsorption

Monte Carlo and mean-field study of antiferromagnetic ordering in cupric oxides

1988 ◽  
Vol 38 (10) ◽  
pp. 6868-6875 ◽  
Author(s):  
Weige Xue ◽  
Gary S. Grest ◽  
Morrel H. Cohen ◽  
Sunil K. Sinha ◽  
Costas Soukoulis
Keyword(s):  
Monte Carlo ◽  
Field Study ◽  
Mean Field ◽  
Antiferromagnetic Ordering

Monte Carlo and Mean Field Study of Diblock Copolymer Micelles

2000 ◽  
Vol 33 (23) ◽  
pp. 8644-8653 ◽  
Author(s):  
M. P. Pépin ◽  
M. D. Whitmore
Keyword(s):  
Monte Carlo ◽  
Field Study ◽  
Diblock Copolymer ◽  
Mean Field ◽  
Copolymer Micelles

Dynamic Monte Carlo simulations of binary self-diffusion in ZSM-5

2009 ◽  
Vol 125 (1-2) ◽  
pp. 149-159 ◽  
Author(s):  
Xin Liu ◽  
David Newsome ◽  
Marc-Olivier Coppens
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Self Diffusion ◽  
Dynamic Monte Carlo

Magnetic properties of a tri-layer superlattice: Mean field study and Monte Carlo simulation

2019 ◽  
Vol 563 ◽  
pp. 85-92 ◽  
Author(s):  
G. Dimitri Ngantso ◽  
M. Karimou ◽  
F. Hontinfinde ◽  
L. Bahmad ◽  
A. Benyoussef
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Magnetic Properties ◽  
Field Study ◽  
Mean Field

A Dynamic Monte Carlo Simulation of Sorbate Mobility in Zeolites: The Effects of Molecular Crowding on Sorbate Mobility

1992 ◽  
Vol 290 ◽  
Author(s):  
Paul R. Van Tassel ◽  
Iwan Tantra ◽  
H. Ted Davis ◽  
Alon V. Mccormick
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Nearest Neighbor ◽  
Finite Lattice ◽  
Potential Energy Function ◽  
Repulsive Interaction ◽  
Molecular Crowding ◽  
Adsorption Sites ◽  
Dynamic Monte Carlo ◽  
Reduced Mobility

AbstractA finite lattice of adsorption sites, as shown by Monte Carlo simulation, is used to develop a simple hopping model of small molecules within the alpha cage of zeolite NaA. A two body attractive energetic interaction is employed for occupied pairs of nearest neighbor sites. A many body repulsive interaction term accounts for the crowding associated with site saturation. This term becomes important when the site-site spacing is less than the van der Waals diameter of the adsorbate. The dynamic Monte Carlo method is used to evaluate site to site hopping frequencies as a function of loading based on this potential energy function. As the sorbate-sorbate attractive interaction is increased (or, equivalently, as the temperature is reduced), mobility minima occur at certain lattice occupancies which may be explained by the formation of energetically favorable clusters on the cubocathedral lattice. In other words, molecular crowding can cause sorbate mobility to suffer minima as loading is increased. This prediction is in agreement with recent Xe NMR measurements.

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