Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

A Molecular Interpretation of the Dynamics of Diffusive Mass Transport of Water Within a Glassy Polyetherimide

Version 1 : Received: 18 February 2021 / Approved: 19 February 2021 / Online: 19 February 2021 (09:50:39 CET)

A peer-reviewed article of this Preprint also exists.

Correa, A.; De Nicola, A.; Scherillo, G.; Loianno, V.; Mallamace, D.M.F.; Ito, H.; Musto, P.; Mensitieri, G. A Molecular Interpretation of the Dynamics of Diffusive Mass Transport of Water within a Glassy Polyetherimide. Int. J. Mol. Sci. 2021, 22, 2908. Correa, A.; De Nicola, A.; Scherillo, G.; Loianno, V.; Mallamace, D.M.F.; Ito, H.; Musto, P.; Mensitieri, G. A Molecular Interpretation of the Dynamics of Diffusive Mass Transport of Water within a Glassy Polyetherimide. Int. J. Mol. Sci. 2021, 22, 2908.

Journal reference: Int. J. Mol. Sci. 2021, 22, 2908
DOI: 10.3390/ijms22062908

Abstract

The diffusion process of water molecules within a polyetherimide (PEI) glassy matrix has been analyzed by combining the experimental analysis of water sorption kinetics performed by FTIR spectroscopy with theoretical information gathered from Molecular Dynamics simulations and with the expression of water chemical potential provided by a non-equilibrium lattice fluid model able to describe the thermodynamics of glassy polymers. This approach allowed to construct a convincing description of the diffusion mechanism of water in PEI providing molecular details of the process related to the effects of the cross- and self-hydrogen bondings established in the system on the dynamics of water mass transport.

Keywords

molecular dynamics; diffusion; mass transport of water; polymer matrix

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