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Interactions between Metal-Organic Frameworks and Chemical Warfare Agents

Ruffley, Jonathan (2021) Interactions between Metal-Organic Frameworks and Chemical Warfare Agents. Doctoral Dissertation, University of Pittsburgh. (Unpublished)

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Metal-organic frameworks (MOFs), and specifically the UiO family of MOFs have been extensively studied for adsorption and degradation of chemical warfare agents (CWAs) and their simulants. We have used density functional theory (DFT) to design functionalized MOFs having a range of binding energies for the nerve agent simulant dimethyl methylphosphonate, the blister agent HD and its simulant molecule 2-chloroethyl ethylsulfide, and the nerve agents GB, VX, and A-234. We find that the order of predicted binding energies of DMMP from simulations agrees with data from temperature programmed desorption experiments. Moreover, the values of the binding energies are also in good agreement. This serves as a proof-of-concept that ab initio calculations can guide experiments in designing MOFs that exhibit higher affinity for CWAs and their simulants. We then use these MOFs in additional calculations to determine the capability of 2-CEES at predicting the binding interactions of HD and evaluate their performance in binding the nerve agents. We find that 2-CEES provides reasonable qualitative predictions of HD behavior, and the nerve agents bound with varying degrees of strength. We identify a series of MOFs: UiO-67-NH2, UiO-67-OH, and UiO-67 that exhibit a strong gradient in binding strength for A-234.


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Item Type: University of Pittsburgh ETD
Status: Unpublished
CreatorsEmailPitt UsernameORCID
Ruffley, Jonathanruffley.5@outlook.comjpr54
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairJohnson, J. Karlkarlj@pitt.edukarlj
Committee MemberRosi, Nathanielnrosi@pitt.edunrosi
Committee MemberWilmer, Christopherwilmer@pitt.eduwilmer
Committee MemberMpourmpakis, Giannisgmpourmp@pitt.edugmpourmp
Date: 13 June 2021
Date Type: Publication
Defense Date: 11 December 2020
Approval Date: 13 June 2021
Submission Date: 2 December 2020
Access Restriction: No restriction; Release the ETD for access worldwide immediately.
Number of Pages: 147
Institution: University of Pittsburgh
Schools and Programs: Swanson School of Engineering > Chemical and Petroleum Engineering
Degree: PhD - Doctor of Philosophy
Thesis Type: Doctoral Dissertation
Refereed: Yes
Uncontrolled Keywords: Metal-Organic Framework Chemical Warfare Agent Simulation
Date Deposited: 13 Jun 2021 18:10
Last Modified: 13 Jun 2021 18:10


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