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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