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

2021 ◽  
Author(s):  
John M. Findley ◽  
Salah Eddine Boulfelfel ◽  
Hanjun Fang ◽  
Giovanni Muraro ◽  
Peter I. Ravikovitch ◽  
...  
Keyword(s):  
Force Field ◽  
Small Molecules ◽  
Coupled Cluster ◽  
Cluster Accuracy ◽  
And Diffusion ◽  
Transferable Force Field

Solubility and diffusion of small molecules in PVC

1989 ◽  
Vol 11 (4) ◽  
pp. 171-175 ◽  
Author(s):  
Alan R. Berens
Keyword(s):  
Small Molecules ◽  
And Diffusion

scholarly journals Glassy Polymers—Diffusion, Sorption, Ageing and Applications

Coatings ◽  
2021 ◽  
Vol 11 (9) ◽  
pp. 1049
Author(s):  
Raj Kumar Arya ◽  
Devyani Thapliyal ◽  
Jyoti Sharma ◽  
George D. Verros
Keyword(s):  
Small Molecules ◽  
Drug Delivery Systems ◽  
Sorption Isotherms ◽  
Glassy Polymers ◽  
Gas Separations ◽  
Fickian Diffusion ◽  
Physical Ageing ◽  
The Past ◽  
The Subject ◽  
And Diffusion

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.

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

2020 ◽  
Vol 11 (4) ◽  
pp. 1578-1583 ◽  
Author(s):  
Fabijan Pavošević ◽  
Benjamin J. G. Rousseau ◽  
Sharon Hammes-Schiffer
Keyword(s):  
Perturbation Theory ◽  
Lower Cost ◽  
Coupled Cluster ◽  
Cluster Accuracy

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

Membranes ◽  
2019 ◽  
Vol 9 (8) ◽  
pp. 98 ◽  
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.

Transferable Force Field for Carbon Dioxide Adsorption in Zeolites

2009 ◽  
Vol 113 (20) ◽  
pp. 8814-8820 ◽  
Author(s):  
Almudena García-Sánchez ◽  
Conchi O. Ania ◽  
José B. Parra ◽  
David Dubbeldam ◽  
Thijs J. H. Vlugt ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Force Field ◽  
Carbon Dioxide Adsorption ◽  
Transferable Force Field

scholarly journals Transport of charged small molecules after electropermeabilization — drift and diffusion

2018 ◽  
Vol 11 (1) ◽  
Author(s):  
Esin B. Sözer ◽  
C. Florencia Pocetti ◽  
P. Thomas Vernier
Keyword(s):  
Small Molecules ◽  
And Diffusion

scholarly journals Confinement and Diffusion of Small Molecules in a Molecular-Scale Tunnel

2020 ◽  
Vol 167 (2) ◽  
pp. 023505
Author(s):  
Kanchan Suklal Chavan ◽  
Scott Calabrese Barton
Keyword(s):  
Small Molecules ◽  
Molecular Scale ◽  
And Diffusion
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