Mobility of Aromatic Molecules in Zeolite NaY by Molecular Dynamics Simulation

1996 ◽  
Vol 100 (26) ◽  
pp. 11101-11112 ◽  
Author(s):  
Harald Klein ◽  
Hartmut Fuess ◽  
Gerhard Schrimpf
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Zeolite Nay ◽  
Aromatic Molecules

Molecular dynamics simulation of zeolite NaY: a study of structure, dynamics, and thermalization of sorbates

1992 ◽  
Vol 96 (18) ◽  
pp. 7404-7410 ◽  
Author(s):  
Gerhard Schrimpf ◽  
Michael Schlenkrich ◽  
Juergen Brickmann ◽  
Philippe Bopp
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Zeolite Nay ◽  
Structure Dynamics

Atomistic level molecular dynamics simulation on the solubilization mechanism of aromatic molecules in anionic micelles

RSC Advances ◽  
2015 ◽  
Vol 5 (126) ◽  
pp. 104493-104501 ◽  
Author(s):  
Sourav Mondal ◽  
Sudipto Ghosh ◽  
Sirshendu De
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Dynamics Simulation ◽  
Water Interface ◽  
Palisade Layer ◽  
Aromatic Molecules ◽  
The Core ◽  
Micellar Enhanced Ultrafiltration ◽  
Anionic Micelles ◽  
Solubilization Mechanism

Benzene is solubilized in the palisade layer, toluene in the core (or central region), phenol at the surface and pyridine in micelle–water interface. During micellar enhanced ultrafiltration, phenol will have least rejection while benzene is maximum.

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