Molecular Modeling Investigations of Sorption and Diffusion of Small Molecules 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...

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Bibliographic Details
Published in:Membranes (Basel) 2019-08, Vol.9 (8), p.98
Main Authors: Vergadou, Niki, Theodorou, Doros N
Format: Article
Language:English
Subjects:
Biomedical engineering
Biomedical materials
coarse-graining
diffusion
Environmental engineering
Equilibrium
kinetic Monte Carlo
Membrane separation
Molecular modelling
multiscale modeling
penetrant
Permeability
Polymers
Review
separations
Simulation
Sorption
transition state theory
Water purification
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Summary: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.
ISSN:2077-0375
2077-0375
DOI:10.3390/membranes9080098