Journal ArticleDOI
Zeolitic imidazolate frameworks for separation of binary mixtures of CO2, CH4, N2 and H2: A computer simulation investigation
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In this paper, the authors studied adsorption and dynamics of CO2, CH4, N2, H2 and binary mixtures thereof in the zeolitic imidazolate frameworks ZIF-2 to Zif-10, using computer simulations.About:
This article is published in Microporous and Mesoporous Materials.The article was published on 2011-08-01. It has received 146 citations till now. The article focuses on the topics: Zeolitic imidazolate framework & Monte Carlo method.read more
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CO2 Capture and Separations Using MOFs: Computational and Experimental Studies
TL;DR: This Review focuses on research oriented toward elucidation of the various aspects that determine adsorption of CO2 in metal-organic frameworks and its separation from gas mixtures found in industrial processes.
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Development of computational methodologies for metal-organic frameworks and their application in gas separations.
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Zeolitic imidazolate frameworks: next-generation materials for energy-efficient gas separations.
TL;DR: A review is given of the state-of-the-art in ZIF synthesis procedures and novel ZIF formation pathways as well as their application in energy efficient separations.
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Opportunities and challenges of MOF-based membranes in gas separations
TL;DR: In this article, a review of experimental and computational studies both for thin-film MOF membranes and MOF/polymer composite membranes is presented, addressing opportunities and challenges related with use of MOF membrane for gas separations as well as giving directions on the requirements for employing these membranes in practical applications.
References
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GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable molecular simulation
TL;DR: A new implementation of the molecular simulation toolkit GROMACS is presented which now both achieves extremely high performance on single processors from algorithmic optimizations and hand-coded routines and simultaneously scales very well on parallel machines.
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Development and Testing of the OPLS All-Atom Force Field on Conformational Energetics and Properties of Organic Liquids
TL;DR: In this article, the parametrization and testing of the OPLS all-atom force field for organic molecules and peptides are described, and the parameters for both torsional and non-bonded energy properties have been derived, while the bond stretching and angle bending parameters have been adopted mostly from the AMBER force field.
Book
Molecular theory of gases and liquids
TL;DR: Molecular theory of gases and liquids as mentioned in this paper, molecular theory of gas and liquids, Molecular theory of liquid and gas, molecular theories of gases, and liquid theory of liquids, مرکز
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Reticular synthesis and the design of new materials
Omar M. Yaghi,Michael O'Keeffe,Nathan W. Ockwig,Hee K. Chae,Hee K. Chae,Mohamed Eddaoudi,Jaheon Kim +6 more
TL;DR: This work has shown that highly porous frameworks held together by strong metal–oxygen–carbon bonds and with exceptionally large surface area and capacity for gas storage have been prepared and their pore metrics systematically varied and functionalized.