A Transferable Force Field for Predicting Adsorption and Diffusion of Hydrocarbons and Small Molecules in Silica Zeolites with Coupled-Cluster Accuracy

For the past few decades, researchers have been intrigued by glassy polymers, which have applications ranging from gas separations to corrosion protection to drug delivery systems. The techniques employed to examine the sorption and diffusion of small molecules in glassy polymers are the subject of this review. Diffusion models in glassy polymers are regulated by Fickian and non-Fickian diffusion, with non-Fickian diffusion being more prevalent. The characteristics of glassy polymers are determined by sorption isotherms, and different models have been proposed in the literature to explain sorption in glassy polymers over the last few years. This review also includes the applications of glassy polymers. Despite having many applications, current researchers still have difficulty in implementing coating challenges due to issues such as physical ageing, brittleness, etc., which are briefly discussed in the review.

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Multicomponent Orbital-Optimized Perturbation Theory Methods: Approaching Coupled Cluster Accuracy at Lower Cost

The Journal of Physical Chemistry Letters ◽

10.1021/acs.jpclett.0c00090 ◽

2020 ◽

Vol 11 (4) ◽

pp. 1578-1583 ◽

Cited By ~ 5

Author(s):

Fabijan Pavošević ◽

Benjamin J. G. Rousseau ◽

Sharon Hammes-Schiffer

Keyword(s):

Perturbation Theory ◽

Lower Cost ◽

Coupled Cluster ◽

Cluster Accuracy

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

Membranes ◽

10.3390/membranes9080098 ◽

2019 ◽

Vol 9 (8) ◽

pp. 98 ◽

Cited By ~ 11

Author(s):

Niki Vergadou ◽

Doros N. Theodorou

Keyword(s):

Small Molecules ◽

Molecular Simulation ◽

Glassy Polymer ◽

Polymeric Materials ◽

Gas Separations ◽

Polymeric Systems ◽

Wide Range ◽

Multiscale Problem ◽

Polymer Configurations ◽

And Diffusion

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.

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