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Microfluidic-based Synthesis of Covalent Organic Frameworks (COFs): A Tool for Continuous Production of COF Fibers and Direct Printing on a Surface
Published on: July 10, 2017
Design of covalent organic frameworks for methane storage
Jose L Mendoza-Cortes1, Tod A Pascal, William A Goddard
1Materials and Process Simulation Center (MC 139-74), California Institute of Technology, Pasadena, California 91125, USA.
The Journal of Physical Chemistry. A
|October 14, 2011
Summary
Two novel covalent organic frameworks (COFs) show exceptional methane storage capacity, exceeding targets and rivaling top materials. This breakthrough utilizes unique structural features for enhanced gas adsorption.
Area of Science:
- Materials Science
- Chemical Engineering
- Computational Chemistry
Background:
- Covalent organic frameworks (COFs) are promising for gas storage applications.
- Developing materials with high methane (CH4) uptake at relevant conditions is crucial for energy storage.
- Existing COFs often require complex synthesis or lack sufficient performance.
Purpose of the Study:
- To design and evaluate new COFs for high-capacity methane storage.
- To investigate the impact of structural modifications on methane adsorption.
- To assess the thermodynamic stability and performance of novel COFs.
Main Methods:
- Design and computational screening of 14 new COFs.
- Grand Canonical Monte Carlo (GCMC) simulations for methane uptake calculations.
- Molecular Dynamics (MD) simulations for thermodynamic stability assessment.
Main Results:
- Two new COFs, COF-103-Eth-trans and COF-102-Ant, surpass the DOE methane storage target (180 v(STP)/v at 35 bar).
- Performance of these COFs is comparable to leading materials like PCN-14 and Ni-MOF-74.
- Thin vinyl bridging groups were identified as a key feature for enhancing low-pressure methane adsorption.
Conclusions:
- Novel COFs demonstrate superior methane storage capabilities.
- Structural design, specifically using thin vinyl linkers, is an effective strategy for improving COF performance.
- Nonbonding interactions in light elements can significantly enhance methane uptake, offering an alternative to metal-based materials.
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