Simulation of the Adsorption of Methane in ZIF-93 using the Universal Force Field
Faculty Mentor
Yao Houndonougbo
Document Type
Poster
Start Date
10-5-2023 11:15 AM
End Date
10-5-2023 1:00 PM
Location
PUB NCR
Department
Chemistry and Biochemistry
Abstract
Metal-organic frameworks (MOFs) are a class of materials that can potentially be useful in capturing gases. One of the subtypes of MOFs are zeolitic imidazole frameworks (ZIFs). ZIFs are formed by linking tetrahedral Zn and Co via imidazole groups. By changing the imidazole group, physical properties such as porosity, topology, and thermal stability can be adjusted. These adjustments make ZIFs suitable for natural gas applications. We report the molecular simulation of the adsorption of methane in ZIF-93. We have used the Universal Force Field to model CH4 and ZIF-93. The results of our simulation are compared to experimental data and to our previous work.
Recommended Citation
Mathias, Anthony, "Simulation of the Adsorption of Methane in ZIF-93 using the Universal Force Field" (2023). 2023 Symposium. 8.
https://dc.ewu.edu/srcw_2023/res_2023/p2_2023/8
Creative Commons License
This work is licensed under a Creative Commons Attribution-NonCommercial-No Derivative Works 4.0 International License.
Simulation of the Adsorption of Methane in ZIF-93 using the Universal Force Field
PUB NCR
Metal-organic frameworks (MOFs) are a class of materials that can potentially be useful in capturing gases. One of the subtypes of MOFs are zeolitic imidazole frameworks (ZIFs). ZIFs are formed by linking tetrahedral Zn and Co via imidazole groups. By changing the imidazole group, physical properties such as porosity, topology, and thermal stability can be adjusted. These adjustments make ZIFs suitable for natural gas applications. We report the molecular simulation of the adsorption of methane in ZIF-93. We have used the Universal Force Field to model CH4 and ZIF-93. The results of our simulation are compared to experimental data and to our previous work.
