Journal article
Molecular Dynamics Insights into the Structural and Water Transport Properties of a Forward Osmosis Polyamide Thin-Film Nanocomposite Membrane Modified with Graphene Quantum Dots
Industrial & engineering chemistry research, v 59(32), pp 14447-14457
12 Aug 2020
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
An approach combining molecular dynamics (MD) simulations and laboratory experiments was applied to provide new theoretical insights into the chemical structure of polyamide (PA) thin-film composite (TFC) membranes modified with graphene quantum dots (GQDs). Interaction energies, fractional free volumes, mean-square displacements, densities, and water diffusion coefficients were computed for PA and four likely chemical structures of the GQD-embedded PA membranes. These theoretical results aided with experimentally measured water fluxes allowed for determining the most likely structure of the GQD–PA membrane. The compatibility of the GQDs and PA chains was found to be due to the formation of hydrogen and covalent bonds to m-phenylenediamine units. The modified membrane has a higher water diffusivity but a lower overall free volume, compared to the pristine PA membrane. MD simulations in concert with laboratory experiments were found to provide a good understanding of the relationship between the microscopic characteristics and macroscopic transport properties of TFC membranes.
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Details
- Title
- Molecular Dynamics Insights into the Structural and Water Transport Properties of a Forward Osmosis Polyamide Thin-Film Nanocomposite Membrane Modified with Graphene Quantum Dots
- Creators
- Saeed Khoshhal Salestan - Babol Noshirvani University of TechnologyS. Fatemeh Seyedpour - Babol Noshirvani University of TechnologyAhmad Rahimpour - Babol Noshirvani University of TechnologyAhmad Arabi Shamsabadi - Drexel UniversityAlberto Tiraferri - Polytechnic University of TurinMasoud Soroush - Drexel University
- Publication Details
- Industrial & engineering chemistry research, v 59(32), pp 14447-14457
- Publisher
- American Chemical Society; Washington, DC
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemical and Biological Engineering
- Web of Science ID
- WOS:000562643600025
- Scopus ID
- 2-s2.0-85091003361
- Other Identifier
- 991019168423904721
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- Collaboration types
- Domestic collaboration
- International collaboration
- Web of Science research areas
- Engineering, Chemical