scholarly journals Adsorption and Diffusion of Benzene in ITQ-1 Type Zeolite:  Grand Canonical Monte Carlo and Molecular Dynamics Simulation Study

2000 ◽  
Vol 104 (39) ◽  
pp. 9356-9364 ◽  
Author(s):  
T. J. Hou ◽  
L. L. Zhu ◽  
X. J. Xu
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Grand Canonical Monte Carlo ◽  
Type Zeolite ◽  
And Diffusion ◽  
Grand Canonical

Molecular Dynamics Simulation of Organic Molecules Distorted Conformation in Zeolites

2006 ◽  
Vol 51 ◽  
pp. 140-144 ◽  
Author(s):  
E. Semprini ◽  
G. Perez ◽  
Ferdinanda Stefani ◽  
Patrizia Cafarelli ◽  
A. De Stefanis ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulation ◽  
Conformational Changes ◽  
Organic Molecules ◽  
Good Description ◽  
Dynamics Simulation ◽  
Grand Canonical Monte Carlo ◽  
Constrained Environments ◽  
Grand Canonical

Experimental results indicate that conformational changes of organic molecules occurring in the gaseous and in the liquid phase are hindered or lowered in constrained environments like zeolite pores. A successful understanding of the processes occurring in this type of materials requires a good description of the equilibrium properties, which can be calculated by the Grand Canonical Monte Carlo method. In particular, in the present work conformational changes, such as boat → chair for cyclohexane, are studied by molecular dynamics simulation, as a function of pore size and temperature.

scholarly journals Chemo-mechanical coupling in kerogen gas adsorption/desorption

2018 ◽  
Vol 20 (18) ◽  
pp. 12390-12395 ◽  
Author(s):  
Tuan Anh Ho ◽  
Yifeng Wang ◽  
Louise J. Criscenti
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Gas Adsorption ◽  
Dynamics Simulation ◽  
Hybrid Monte Carlo ◽  
Mechanical Coupling ◽  
Adsorption Desorption

Strong chemo-mechanical coupling in kerogen gas adsorption from a hybrid Monte Carlo/molecular dynamics simulation study.

Molecular dynamics simulation of carbon dioxide diffusion in NaA zeolite: assessment of surface effects and evaluation of bulk-like properties

2020 ◽  
Vol 22 (39) ◽  
pp. 22529-22536
Author(s):  
Sofia O. Slavova ◽  
Anastasia A. Sizova ◽  
Vladimir V. Sizov
Keyword(s):  
Carbon Dioxide ◽  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Surface Effects ◽  
Dynamics Simulation ◽  
Naa Zeolite ◽  
Lta Zeolite ◽  
And Diffusion ◽  
Diffusion Activation

Simulation study of surface effects and diffusion in CO2-loaded cationic LTA zeolite produced CO2 and Na+ diffusion activation energies.

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