Insights into an intriguing gas sorption mechanism in a polar metal–organic framework with open-metal sites and narrow channels

2014 ◽  
Vol 50 (55) ◽  
pp. 7283-7286 ◽  
Author(s):  
Katherine A. Forrest ◽  
Tony Pham ◽  
Keith McLaughlin ◽  
Adam Hogan ◽  
Brian Space
Keyword(s):  
Metal Organic Framework ◽  
Molecular Simulations ◽  
Sorption Mechanism ◽  
Gas Sorption ◽  
Narrow Channels ◽  
Open Metal Sites ◽  
Metal Organic ◽  
Organic Framework

The metal–organic framework (MOF) [Cu(Me-4py-trz-ia)] exhibits an intriguing sorption mechanism for H2 and CO2 as discerned through molecular simulations.

Understanding Hydrogen Sorption in In-soc-MOF: A Charged Metal-Organic Framework with Open-Metal Sites, Narrow Channels, and Counterions

2015 ◽  
Vol 15 (3) ◽  
pp. 1460-1471 ◽  
Author(s):  
Tony Pham ◽  
Katherine A. Forrest ◽  
Adam Hogan ◽  
Brant Tudor ◽  
Keith McLaughlin ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
Hydrogen Sorption ◽  
Narrow Channels ◽  
Open Metal Sites ◽  
Metal Organic ◽  
Organic Framework

Investigating gas sorption in an rht-metal–organic framework with 1,2,3-triazole groups

2017 ◽  
Vol 19 (43) ◽  
pp. 29204-29221 ◽  
Author(s):  
Katherine A. Forrest ◽  
Tony Pham ◽  
Brian Space
Keyword(s):  
Force Field ◽  
Metal Organic Framework ◽  
Sorption Mechanism ◽  
Gas Sorption ◽  
Polarizable Force Field ◽  
Metal Organic ◽  
Organic Framework

Detailed insights into the CO2 and H2 sorption mechanism in an rht-metal–organic framework were obtained through simulations using a classical polarizable force field.

An unusual H2 sorption mechanism in PCN-14: insights from molecular simulation

2016 ◽  
Vol 18 (31) ◽  
pp. 21421-21430 ◽  
Author(s):  
Tony Pham ◽  
Katherine A. Forrest ◽  
Brian Space
Keyword(s):  
Binding Site ◽  
Molecular Simulation ◽  
Metal Organic Framework ◽  
Molecular Simulations ◽  
Sorption Mechanism ◽  
Metal Organic ◽  
Organic Framework

Molecular simulations of H2 sorption in the metal–organic framework PCN-14 revealed an unusual sorption mechanism in the material with an intriguing primary binding site.

Simulation of the Mechanism of Gas Sorption in a Metal–Organic Framework with Open Metal Sites: Molecular Hydrogen in PCN-61

2012 ◽  
Vol 116 (29) ◽  
pp. 15538-15549 ◽  
Author(s):  
Katherine A. Forrest ◽  
Tony Pham ◽  
Keith McLaughlin ◽  
Jonathan L. Belof ◽  
Abraham C. Stern ◽  
...  
Keyword(s):  
Molecular Hydrogen ◽  
Metal Organic Framework ◽  
Gas Sorption ◽  
Open Metal Sites ◽  
Metal Organic ◽  
Organic Framework

Predictive models of gas sorption in a metal–organic framework with open-metal sites and small pore sizes

2017 ◽  
Vol 19 (28) ◽  
pp. 18587-18602 ◽  
Author(s):  
Tony Pham ◽  
Katherine A. Forrest ◽  
Douglas M. Franz ◽  
Zhiyong Guo ◽  
Banglin Chen ◽  
...  
Keyword(s):  
Predictive Models ◽  
Binding Sites ◽  
Metal Organic Framework ◽  
Gas Sorption ◽  
Pore Sizes ◽  
Small Pore ◽  
Open Metal Sites ◽  
Metal Organic ◽  
Organic Framework

Simulations of gas sorption in UTSA-20 using highly accurate polarizable potentials reproduced experimental observables and provided insights into the binding sites in the material.

Simulations of hydrogen, carbon dioxide, and small hydrocarbon sorption in a nitrogen-rich rht-metal–organic framework

2018 ◽  
Vol 20 (3) ◽  
pp. 1761-1777 ◽  
Author(s):  
Douglas M. Franz ◽  
Zachary E. Dyott ◽  
Katherine A. Forrest ◽  
Adam Hogan ◽  
Tony Pham ◽  
...  
Keyword(s):  
Carbon Dioxide ◽  
Metal Organic Framework ◽  
Sorption Mechanism ◽  
Gas Sorption ◽  
Metal Organic ◽  
First Time ◽  
Organic Framework

Detailed theoretical insights into the gas-sorption mechanism of Cu-TDPAH are presented for the first time.

Investigating the Gas Sorption Mechanism in an rht-Metal–Organic Framework through Computational Studies

2013 ◽  
Vol 118 (1) ◽  
pp. 439-456 ◽  
Author(s):  
Tony Pham ◽  
Katherine A. Forrest ◽  
Juergen Eckert ◽  
Peter A. Georgiev ◽  
Ashley Mullen ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
Computational Studies ◽  
Sorption Mechanism ◽  
Gas Sorption ◽  
Metal Organic ◽  
Organic Framework

Microporous Heptazine Functionalized (3,24)-Connected rht-Metal–Organic Framework: Synthesis, Structure, and Gas Sorption Analysis

2014 ◽  
Vol 14 (2) ◽  
pp. 414-418 ◽  
Author(s):  
Ryan Luebke ◽  
Łukasz J. Weseliński ◽  
Youssef Belmabkhout ◽  
Zhijie Chen ◽  
Łukasz Wojtas ◽  
...  
Keyword(s):  
Metal Organic Framework ◽  
Gas Sorption ◽  
Metal Organic ◽  
Organic Framework
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