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Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers

1
Molecular Thermodynamics and Modelling of Materials Laboratory, Institute of Nanoscience and Nanotechnology, National Center for Scientific Research Demokritos, Aghia Paraskevi Attikis, GR-15310 Athens, Greece
2
School of Chemical Engineering, National Technical University of Athens, GR 15780 Athens, Greece
*
Author to whom correspondence should be addressed.
Membranes 2019, 9(8), 98; https://doi.org/10.3390/membranes9080098
Received: 12 June 2019 / Revised: 22 July 2019 / Accepted: 23 July 2019 / Published: 8 August 2019
(This article belongs to the Special Issue Gas Transport in Glassy Polymers)
With a wide range of applications, from energy and environmental engineering, such as in gas separations and water purification, to biomedical engineering and packaging, glassy polymeric materials remain in the core of novel membrane and state-of the art barrier technologies. This review focuses on molecular simulation methodologies implemented for the study of sorption and diffusion of small molecules in dense glassy polymeric systems. Basic concepts are introduced and systematic methods for the generation of realistic polymer configurations are briefly presented. Challenges related to the long length and time scale phenomena that govern the permeation process in the glassy polymer matrix are described and molecular simulation approaches developed to address the multiscale problem at hand are discussed. View Full-Text
Keywords: polymers; diffusion; transition state theory; sorption; permeability; penetrant; separations; kinetic Monte Carlo; coarse-graining; multiscale modeling polymers; diffusion; transition state theory; sorption; permeability; penetrant; separations; kinetic Monte Carlo; coarse-graining; multiscale modeling
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Vergadou, N.; Theodorou, D.N. Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules in Glassy Polymers. Membranes 2019, 9, 98.

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