Literature DB >> 19384435

Using molecular simulation to characterise metal-organic frameworks for adsorption applications.

Tina Düren1, Youn-Sang Bae, Randall Q Snurr.   

Abstract

Molecular simulation is a powerful tool to predict adsorption and to gain insight into the corresponding molecular level phenomena. In this tutorial review, we provide an overview of how molecular simulation can be used to characterise metal-organic frameworks for adsorption applications. Particular attention is drawn to how these insights can be combined to develop design principles for specific applications.

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Year:  2009        PMID： 19384435     DOI： 10.1039/b803498m

Source DB:  PubMed          Journal:  Chem Soc Rev        ISSN： 0306-0012            Impact factor:   54.564


  21 in total

1.  Large-scale screening of hypothetical metal-organic frameworks.

Authors:  Christopher E Wilmer; Michael Leaf; Chang Yeon Lee; Omar K Farha; Brad G Hauser; Joseph T Hupp; Randall Q Snurr
Journal:  Nat Chem       Date:  2011-11-06       Impact factor: 24.427

2.  The Eighth Industrial Fluids Properties Simulation Challenge.

Authors:  Nathan E Schultz; Riaz Ahmad; John K Brennan; Kevin A Frankel; Jonathan D Moore; Joshua D Moore; Raymond D Mountain; Richard B Ross; Matthias Thommes; Vincent K Shen; Daniel W Siderius; Kenneth D Smith
Journal:  Adsorp Sci Technol       Date:  2016-02       Impact factor: 4.232

3.  Molecular simulations of the adsorption and separation of hydrogen sulfide, carbon dioxide, methane, and nitrogen and their binary mixtures (H2S/CH4), (CO2/CH4) on NUM-3a metal-organic frameworks.

Authors:  Azita Amouzad Khalili; Saeid Yeganegi
Journal:  J Mol Model       Date:  2021-04-24       Impact factor: 1.810

Review 4.  Lead(II)-Azido Metal-Organic Coordination Polymers: Synthesis, Structure and Application in PbO Nanomaterials Preparation.

Authors:  Jaber Dadashi; Mohammad Khaleghian; Younes Hanifehpour; Babak Mirtamizdoust; Sang Woo Joo
Journal:  Nanomaterials (Basel)       Date:  2022-06-30       Impact factor: 5.719

Review 5.  Metal-organic and covalent organic frameworks as single-site catalysts.

Authors:  S M J Rogge; A Bavykina; J Hajek; H Garcia; A I Olivos-Suarez; A Sepúlveda-Escribano; A Vimont; G Clet; P Bazin; F Kapteijn; M Daturi; E V Ramos-Fernandez; F X Llabrés I Xamena; V Van Speybroeck; J Gascon
Journal:  Chem Soc Rev       Date:  2017-06-06       Impact factor: 54.564

6.  Structural, energetic, and dynamic insights into the abnormal xylene separation behavior of hierarchical porous crystal.

Authors:  Jiao-Min Lin; Chun-Ting He; Pei-Qin Liao; Rui-Biao Lin; Jie-Peng Zhang
Journal:  Sci Rep       Date:  2015-06-26       Impact factor: 4.379

7.  A combined theoretical and experimental study for silver electroplating.

Authors:  Anmin Liu; Xuefeng Ren; Maozhong An; Jinqiu Zhang; Peixia Yang; Bo Wang; Yongming Zhu; Chong Wang
Journal:  Sci Rep       Date:  2014-01-23       Impact factor: 4.379

8.  Correlation of Gas Permeability in a Metal-Organic Framework MIL-101(Cr)-Polysulfone Mixed-Matrix Membrane with Free Volume Measurements by Positron Annihilation Lifetime Spectroscopy (PALS).

Authors:  Harold B Tanh Jeazet; Tönjes Koschine; Claudia Staudt; Klaus Raetzke; Christoph Janiak
Journal:  Membranes (Basel)       Date:  2013-10-25

9.  Transferable Force Field for Metal-Organic Frameworks from First-Principles: BTW-FF.

Authors:  Jessica K Bristow; Davide Tiana; Aron Walsh
Journal:  J Chem Theory Comput       Date:  2014-08-27       Impact factor: 6.006

10.  Backbonding contributions to small molecule chemisorption in a metal-organic framework with open copper(i) centers.

Authors:  Gregory M Su; Han Wang; Brandon R Barnett; Jeffrey R Long; David Prendergast; Walter S Drisdell
Journal:  Chem Sci       Date:  2020-12-18       Impact factor: 9.825
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