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| 1 | Molecular Simulation of CO2/H2 Mixture Separation in Metal-organic Frameworks: Effect of Catenation and Electrostatic Interactions显示文摘In this work grand canonical Monte Carlo simulations were performed to study gas separation in three pairs of isoreticular metal-organic frameworks (IRMOFs) with and without catenation at room temperature.Mixture composed of CO2 and H2 was selected as the model system to separate.The results show that CO2 selectivity in catenated MOFs with multi-porous frameworks is much higher than their non-catenated counterparts.The simulations also show that the electrostatic interactions are very important for the selectivity,and the contributions of different electrostatic interactions are different,depending on pore size,pressure and mixture composition.In fact,changing the electrostatic interactions can even qualitatively change the adsorption behavior.A general conclusion is that the electrostatic interactions between adsorbate molecules and the framework atoms play a dominant role at low pressures,and these interactions in catenated MOFs have much more pronounced effects than those in their non-catenated counterparts,while the electrostatic interactions between adsorbate molecules become evident with increasing pressure,and eventually dominant. | 阳庆元 许青 刘蓓 仲崇立 Smit Berend | 2009 | Chinese Journal of Chemical Engineering2009，17，5： | 3 |
| 2 | Why clays swell 显示文摘 | HENSEN EMIEL J M BEREND SMIT | 2002 | J Phys Chem B2002，106，12： | 1 |
| 3 | Simulation of adsorption and diffusion of hydrocarbons in zeolites显示文摘 | Berend Smit Daniel L J C Loyens Guy L M M Verbist | 1997 | Faraday Discuss1997，106，： | 1 |
| 4 | Carbon diox-ide capture:Prospects for new materials显示文摘 | Deanna M D?Alessandro Berend Smit Jeffrey R Long | 2010 | Angew Chem Int Ed2010，49，35： | 1 |
| 5 | Common workflows for computing material properties using different quantum engines显示文摘The prediction of material properties based on density-functional theory has become routinely common,thanks,in part,to the steady increase in the number and robustness of available simulation packages.This plurality of codes and methods is both a boon and a burden.While providing great opportunities for cross-verification,these packages adopt different methods,algorithms,and paradigms,making it challenging to choose,master,and efficiently use them.We demonstrate how developing common interfaces for workflows that automatically compute material properties greatly simplifies interoperability and cross-verification.We introduce design rules for reusable,code-agnostic,workflow interfaces to compute well-defined material properties,which we implement for eleven quantum engines and use to compute various material properties.Each implementation encodes carefully selected simulation parameters and workflow logic,making the implementer’s expertise of the quantum engine directly available to nonexperts.All workflows are made available as open-source and full reproducibility of the workflows is guaranteed through the use of the AiiDA infrastructure. | Sebastiaan P.Huber Emanuele Bosoni Marnik Bercx Jens Bröder Augustin Degomme Vladimir Dikan Kristjan Eimre Espen Flage-Larsen Alberto Garcia Luigi Genovese Dominik Gresch Conrad Johnston Guido Petretto Samuel Poncé Gian-Marco Rignanese Christopher J.Sewell Berend Smit Vasily Tseplyaev Martin Uhrin Daniel Wortmann Aliaksandr V.Yakutovich Austin Zadoks Pezhman Zarabadi-Poor Bonan Zhu Nicola Marzari Giovanni Pizzi | 2021 | npj Computational Materials2021，，1： | 1 |
| 6 | Molecular simulations of zeo- lites : Adsorption, diffusion, and shape selectivity 显示文摘 | Smit Berend Maesen Theo L M | 2008 | Chem Rev2008，108，10： | 1 |
| 7 | J Phys Chem B 显示文摘 | Edith Beerdsen Berend Smit Sofia Calero | 2002 | 106(41): 10659-106672002，106，10： | 1 |
| 8 | Carbon dioxide capture: prospects for new materials显示文摘 | Deanna M D'Alessandro Berend Smit Jeffrey R Long | 2010 | Angewandte Chemic International Edition2010，49，： | 1 |
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