Modeling Sorption and Diffusion of Organic Sorbate in Hexadecyltrimethylammonium-Modified Clay Nanopores – A Molecular Dynamics Simulation Study

2013 ◽  
Vol 47 (6) ◽  
pp. 2769-2776 ◽  
Author(s):  
Qian Zhao ◽  
Susan E. Burns
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Simulation Study ◽  
Dynamics Simulation ◽  
Modified Clay ◽  
And Diffusion

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.

Simulation Study of the Volume Properties and Diffusion of 1-Butyl-3-Methylimidazolium Tetrafluoroborate/Ethanol Mixture

2015 ◽  
Vol 1095 ◽  
pp. 363-366
Author(s):  
Guo Cai Tian ◽  
Ding Wang
Keyword(s):  
Molecular Dynamics ◽  
Diffusion Coefficient ◽  
Molecular Dynamics Simulation ◽  
Mole Fraction ◽  
Simulation Study ◽  
Simulation Method ◽  
Dynamics Simulation ◽  
Ethanol Mixture ◽  
Volume Properties ◽  
And Diffusion

The molecular dynamics simulation method is used to study volume properties and diffusion of 1-butyl-3-methylimidazolium tetrafluoroborate ([Bmim][BF4])/ethanol mixture with different molar fractions of ethanol. It is found that the density of the mixture decrease with the increasing of the mole fraction of ethanol, whereas the diffusion coefficient increases. The excess molar volume all appear negative over the entire mole fraction of ethanol which agree well with experimental results.

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