AI Article Synopsis
- - Metal-organic frameworks (MOFs) are being evaluated for their ability to selectively capture chemical warfare agents (CWAs) like sarin.
- - The study calculates how quickly sarin can move through different types of MOFs, finding that it diffuses quickly in some frameworks (e.g., MIL-47) but slowly in others (e.g., ZIF-8).
- - The research aims to improve the design of devices for detecting and capturing CWAs, highlighting the varying effectiveness of different MOFs based on their diffusion properties.
Article Abstract
Metal-organic frameworks (MOFs) have shown potential for selective capture of chemical warfare agents (CWAs). To determine characteristic adsorption times, the kinetics of CWA uptake in MOFs must be known. Here, we calculate diffusion coefficients of the CWA sarin and simulants in prototypical MOFs using classical molecular simulations. Sarin can diffuse throughout a one micrometer crystal in less than a second in MIL-47 and Cu-BTC, but this process takes more than 3 h in ZIF-8 and UiO-66. A simple estimate based on Knudsen diffusion is able to describe diffusion of sarin in MIL-47 but fails to do so in other MOFs. This work has implications in designing devices to detect and capture CWAs.
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| http://dx.doi.org/10.1021/acs.jpclett.9b03119 | DOI Listing |
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