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Nonpreferential Solvent Transport through an Intrinsic Cyclodextrin Pore in a Polyester Film
Gunolla Nagendraprasad1, K Anki Reddy2, Santanu Karan3
1Department of Chemical Engineering, Indian Institute of Technology Guwahati, Guwahati, Assam 781039, India.
The Journal of Physical Chemistry. B
|August 26, 2024
Summary
Water and hexane permeate cyclodextrin (CD)-based membranes through polar aggregate pores, not the CD cavity. Hexane flux is significantly lower than water flux, suggesting complex transport pathways.
Area of Science:
- Materials Science
- Physical Chemistry
- Chemical Engineering
Background:
- Cyclodextrin (CD)-based membranes are investigated for solvent transport.
- Previous understanding suggested solvent permeation through the macrocyclic cavity of CDs.
Purpose of the Study:
- To investigate water and hexane transport through cyclodextrin/TMC membranes using molecular dynamics.
- To elucidate the primary permeation pathways within these membranes.
Main Methods:
- Equilibrium molecular dynamics simulations were employed.
- Analysis focused on solvent-membrane interactions and permeation routes.
Main Results:
- Water and hexane did not permeate through the cyclodextrin cavity in the membrane.
- Solvent transport primarily occurred through polar aggregate pores formed by ester linkages.
- Hexane flux was observed to be one order of magnitude lower than water flux.
Conclusions:
- The macrocyclic cavity's role in solvent permeation requires further investigation.
- The existence of 'Janus pathways' in these membranes is suggested.
- Membrane functional groups significantly influence solvent transport mechanisms.
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