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.

Molecular Dynamics Insights into the Structural and Water Transport Properties of a Forward Osmosis Polyamide Thin-Film Nanocomposite Membrane Modified with Graphene Quantum Dots / Salestan, S. K.; Seyedpour, S. F.; Rahimpour, A.; Shamsabadi, A. A.; Tiraferri, A.; Soroush, M.. - In: INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH. - ISSN 0888-5885. - 59:32(2020), pp. 14447-14457. [10.1021/acs.iecr.0c00330]

Molecular Dynamics Insights into the Structural and Water Transport Properties of a Forward Osmosis Polyamide Thin-Film Nanocomposite Membrane Modified with Graphene Quantum Dots

Tiraferri A.;
2020

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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Utilizza questo identificativo per citare o creare un link a questo documento: http://hdl.handle.net/11583/2846963