Cation Characterization and CO2Capture in Li+-Exchanged Metal−Organic Frameworks: From First-Principles Modeling to Molecular Simulation†

Industrial & Engineering Chemistry Research ◽

10.1021/ie100214a ◽

2011 ◽

Vol 50 (1) ◽

pp. 62-68 ◽

Author(s):

R. Babarao ◽

J. W. Jiang

Keyword(s):

Molecular Simulation ◽

First Principles ◽

Metal Organic Frameworks ◽

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Molecular Simulation Study of Separation of CO2 from Alkanes Using Metal-Organic Frameworks

The Journal of Physical Chemistry B ◽

10.1021/jp064376w ◽

2006 ◽

Vol 0 (0) ◽

pp. 0-0

Author(s):

S. Wang ◽

Q. Yang ◽

C. Zhong

Keyword(s):

Molecular Simulation ◽

Simulation Study ◽

Metal Organic Frameworks ◽

Metal Organic ◽

Separation Of Co2

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Comparative Molecular Simulation Study of Methane Adsorption in Metal−Organic Frameworks

Energy & Fuels ◽

10.1021/ef060578f ◽

2007 ◽

Vol 21 (2) ◽

pp. 953-956 ◽

Author(s):

Sanyue Wang

Keyword(s):

Molecular Simulation ◽

Simulation Study ◽

Metal Organic Frameworks ◽

Methane Adsorption ◽

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Understanding carbon dioxide capture on metal–organic frameworks from first-principles theory: The case of MIL-53(X), with X = Fe3+, Al3+, and Cu2+

The Journal of Chemical Physics ◽

10.1063/5.0054874 ◽

2021 ◽

Vol 155 (2) ◽

pp. 024701

Author(s):

Giane B. Damas ◽

Luciano T. Costa ◽

Rajeev Ahuja ◽

C. Moyses Araujo

Keyword(s):

Carbon Dioxide ◽

First Principles ◽

Carbon Dioxide Capture ◽

Metal Organic Frameworks ◽

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CO 2 capture in cation-exchanged metal–organic frameworks: Holistic modeling from molecular simulation to process optimization

Chemical Engineering Science ◽

10.1016/j.ces.2014.09.054 ◽

2015 ◽

Vol 124 ◽

pp. 70-78 ◽

Author(s):

A. Nalaparaju ◽

M. Khurana ◽

S. Farooq ◽

I.A. Karimi ◽

J.W. Jiang

Keyword(s):

Molecular Simulation ◽

Process Optimization ◽

Metal Organic Frameworks ◽

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Molecular Simulation of Carbon Dioxide/Methane/Hydrogen Mixture Adsorption in Metal−Organic Frameworks

The Journal of Physical Chemistry B ◽

10.1021/jp062723w ◽

2006 ◽

Vol 110 (36) ◽

pp. 17776-17783 ◽

Author(s):

Qingyuan Yang ◽

Chongli Zhong

Keyword(s):

Carbon Dioxide ◽

Molecular Simulation ◽

Metal Organic Frameworks ◽

Hydrogen Mixture ◽

Mixture Adsorption ◽

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The influence of the pore size in Metal−Organic Frameworks in adsorption and separation of hydrogen sulphide: A molecular simulation study

Microporous and Mesoporous Materials ◽

10.1016/j.micromeso.2018.06.002 ◽

2018 ◽

Vol 271 ◽

pp. 160-168 ◽

Author(s):

Thaer M. Al-Jadir ◽

Flor R. Siperstein

Keyword(s):

Pore Size ◽

Molecular Simulation ◽

Hydrogen Sulphide ◽

Simulation Study ◽

Metal Organic Frameworks ◽

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Toward Sustainable Metal–Organic Frameworks for Post-Combustion Carbon Capture by Life Cycle Assessment and Molecular Simulation

ACS Sustainable Chemistry & Engineering ◽

10.1021/acssuschemeng.1c03473 ◽

2021 ◽

Author(s):

Jingying Hu ◽

Xiangming Gu ◽

Li-Chiang Lin ◽

Bhavik R. Bakshi

Keyword(s):

Life Cycle Assessment ◽

Molecular Simulation ◽

Carbon Capture ◽

Metal Organic Frameworks ◽

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Molecular Simulation Studies of Separation of CH4/H2 Mixture in Metal-organic Frameworks with Interpenetration and Mixed-ligand

Proceedings of the 14th Asia Pacific Confederation of Chemical Engineering Congress ◽

10.3850/978-981-07-1445-1_046 ◽

2012 ◽

Author(s):

Bei Liu ◽

Changyu Sun ◽

Guangjin Chen

Keyword(s):

Molecular Simulation ◽

Metal Organic Frameworks ◽

Mixed Ligand ◽

Simulation Studies ◽

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Improving Carbon Dioxide Storage Capacity of Metal Organic Frameworks by Lithium Alkoxide Functionalization: A Molecular Simulation Study

The Journal of Physical Chemistry C ◽

10.1021/acs.jpcc.6b01119 ◽

2016 ◽

Vol 120 (19) ◽

pp. 10311-10319 ◽

Author(s):

Jianbo Hu ◽

Jing Liu ◽

Yang Liu ◽

Xiao Yang

Keyword(s):

Carbon Dioxide ◽

Molecular Simulation ◽

Simulation Study ◽

Storage Capacity ◽

Metal Organic Frameworks ◽

Carbon Dioxide Storage ◽

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Highly efficient separations of C2H2 from C2H2/CO and C2H2/H2 in metal–organic frameworks with ZnF2 chelation: A molecular simulation study

Fuel ◽

10.1016/j.fuel.2020.117598 ◽

2020 ◽

Vol 271 ◽

pp. 117598 ◽

Author(s):

Chenkai Gu ◽

Jing Liu ◽

Jianbo Hu ◽

Dawei Wu

Keyword(s):

Molecular Simulation ◽

Simulation Study ◽

Metal Organic Frameworks ◽

Highly Efficient ◽

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