Molecular simulation study on sorption and diffusion processes in polymeric pervaporation membrane materials

Since MD simulations of membrane separation processes of aqueous/organic solutions lead to reasonable results that are in good agreement with experimental investigations an approach has been made to apply this method also for organic/organic membrane separation. In this connection the separation of...

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Published inMolecular simulation Vol. 32; no. 2; pp. 73 - 83
Main Authors Schepers, C., Hofmann, D.
Format Journal Article
LanguageEnglish
Published Taylor & Francis Group 01.02.2006
Taylor & Francis
Subjects
CAMM
Molecular dynamics simulations
Pervaporation
Polymeric membranes
Physical Sciences
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Abstract Since MD simulations of membrane separation processes of aqueous/organic solutions lead to reasonable results that are in good agreement with experimental investigations an approach has been made to apply this method also for organic/organic membrane separation. In this connection the separation of a model feed mixture of 20 wt% benzene and 80 wt% n-heptane with dense amorphous polymer membranes was simulated utilising molecular modelling techniques. Special modifications of standard polymers such as polymethacrylates and polysiloxanes were investigated. It could be demonstrated that MD simulations of polymer-feed interface models can reproduce at least qualitatively important experimental results from related membrane pervaporation processes. These models are therefore suited in principle to obtain a better insight in the atomistic mechanisms of pervaporation. In addition, the knowledge about the underlying diffusion mechanism could be improved.
AbstractList Since MD simulations of membrane separation processes of aqueous/organic solutions lead to reasonable results that are in good agreement with experimental investigations an approach has been made to apply this method also for organic/organic membrane separation. In this connection the separation of a model feed mixture of 20wt% benzene and 80wt% n-heptane with dense amorphous polymer membranes was simulated utilising molecular modelling techniques. Special modifications of standard polymers such as polymethacrylates and polysiloxanes were investigated. It could be demonstrated that MD simulations of polymer-feed interface models can reproduce at least qualitatively important experimental results from related membrane pervaporation processes. These models are therefore suited in principle to obtain a better insight in the atomistic mechanisms of pervaporation. In addition, the knowledge about the underlying diffusion mechanism could be improved.
Since MD simulations of membrane separation processes of aqueous/organic solutions lead to reasonable results that are in good agreement with experimental investigations an approach has been made to apply this method also for organic/organic membrane separation. In this connection the separation of a model feed mixture of 20 wt.-% benzene and 80 wt.-% n-heptane with dense amorphous polymer membranes was simulated utilising molecular modelling techniques. Special modifications of standard polymers such as polymethacrylates and polysiloxanes were investigated. It could be demonstrated that MD simulations of polymer-feed interface models can reproduce at least qualitatively important experimental results from related membrane pervaporation processes. These models are therefore suited in principle to obtain a better insight in the atomistic mechanisms of pervaporation. In addition, the knowledge about the underlying diffusion mechanism could be improved.
Since MD simulations of membrane separation processes of aqueous/organic solutions lead to reasonable results that are in good agreement with experimental investigations an approach has been made to apply this method also for organic/organic membrane separation. In this connection the separation of a model feed mixture of 20 wt% benzene and 80 wt% n-heptane with dense amorphous polymer membranes was simulated utilising molecular modelling techniques. Special modifications of standard polymers such as polymethacrylates and polysiloxanes were investigated. It could be demonstrated that MD simulations of polymer-feed interface models can reproduce at least qualitatively important experimental results from related membrane pervaporation processes. These models are therefore suited in principle to obtain a better insight in the atomistic mechanisms of pervaporation. In addition, the knowledge about the underlying diffusion mechanism could be improved.
Author Schepers, C.
Hofmann, D.
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Title Molecular simulation study on sorption and diffusion processes in polymeric pervaporation membrane materials
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