scholarly journals Molecular simulation of gas adsorption and diffusion in a breathing MOF using a rigid force field

2014 ◽  
Vol 16 (30) ◽  
pp. 16060-16066 ◽  
Author(s):  
E. García-Pérez ◽  
P. Serra-Crespo ◽  
S. Hamad ◽  
F. Kapteijn ◽  
J. Gascon
Keyword(s):  
Force Field ◽  
Linear Combination ◽  
Molecular Simulation ◽  
Gas Adsorption ◽  
And Diffusion

Gas adsorption and diffusion of CO2 and CH4 in NH2-MIL-53(Al) using a linear combination of two crystallographic rigid structures.

scholarly journals Molecular Simulation of Shale Gas Adsorption and Diffusion in Clay Nanopores

Computation ◽  
2015 ◽  
Vol 3 (4) ◽  
pp. 687-700 ◽  
Author(s):  
Hongguang Sui ◽  
Jun Yao ◽  
Lei Zhang
Keyword(s):  
Molecular Simulation ◽  
Shale Gas ◽  
Gas Adsorption ◽  
And Diffusion

Molecular simulation of gas adsorption characteristics and diffusion in micropores of lignite

Fuel ◽  
2020 ◽  
Vol 269 ◽  
pp. 117443 ◽  
Author(s):  
Dameng Gao ◽  
Lin Hong ◽  
Jiren Wang ◽  
Dan Zheng
Keyword(s):  
Molecular Simulation ◽  
Gas Adsorption ◽  
Adsorption Characteristics ◽  
And Diffusion

Review of Molecular Simulation Method for Gas Adsorption/desorption and Diffusion in Shale Matrix

2018 ◽  
Vol 28 (1) ◽  
pp. 1-16 ◽  
Author(s):  
Hui Wang ◽  
Zhiguo Qu ◽  
Ying Yin ◽  
Junqiang Bai ◽  
Bo Yu
Keyword(s):  
Molecular Simulation ◽  
Gas Adsorption ◽  
Simulation Method ◽  
Adsorption Desorption ◽  
And Diffusion

Molecular simulation of shale gas adsorption and diffusion in inorganic nanopores

2014 ◽  
Vol 41 (5-6) ◽  
pp. 414-422 ◽  
Author(s):  
Aman Sharma ◽  
Sadanandam Namsani ◽  
Jayant K. Singh
Keyword(s):  
Molecular Simulation ◽  
Shale Gas ◽  
Gas Adsorption ◽  
And Diffusion

Force field for ZIF-8 flexible frameworks: atomistic simulation of adsorption, diffusion of pure gases as CH4, H2, CO2 and N2

RSC Advances ◽  
2014 ◽  
Vol 4 (32) ◽  
pp. 16503-16511 ◽  
Author(s):  
Xuanjun Wu ◽  
Jin Huang ◽  
Weiquan Cai ◽  
Mietek Jaroniec
Keyword(s):  
Force Field ◽  
Atomistic Simulation ◽  
Gas Adsorption ◽  
Force Field Parameters ◽  
And Diffusion

A full set of flexible force field parameters for ZIF-8, applied for its gas adsorption and diffusion, has been presented.

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.

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