(218i) Computationally-Efficient High-Throughput Screening of Metal-Organic Frameworks for Hydrogen Storage
- Conference: AIChE Annual Meeting
- Year: 2017
- Proceeding: 2017 AIChE Annual Meeting
- Group: Computational Molecular Science and Engineering Forum
Monday, October 30, 2017 - 5:15pm-5:30pm
We have used high-throughput screening techniques paired with grand canonical Monte Carlo simulations to calculate the hydrogen storage capacity for tens of thousands of MOFs. We will discuss commonalities in the structural and textual properties among the top-performing candidates from this screening and further explore how the information gleaned from high-throughput screening can inform the design of new materials that can be synthesized for hydrogen storage applications.
Due to the significant computational cost of performing GCMC simulations for a large number of MOFs, we will introduce an efficient screening method that can estimate the storage capacity for thousands of structures in a small fraction of the time required for full GCMC simulations. This allows us to quickly identify the most promising candidates for more detailed study, and this technique can be applied to other gases, such as methane, as well as a wide range of temperatures and pressures.
- Y.J. Colon, R.Q. Snurr, âHigh-throughput computational screening of metal-organic frameworks.âÂ Chem. Soc. Rev.Â 43, 5735-5749 (2014)
- N. S. Bobbitt, J. Chen, R. Q. Snurr, "High-Throughput Screening of MetalâOrganic Frameworks for Hydrogen Storage at Cryogenic Temperature."Â The Journal of Physical Chemistry CÂ 120(48), 27328-27341 (2016)Â