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A computational stu...
A computational study of water in UiO‐66 Zr‐MOFs : Diffusion, hydrogen bonding network, and confinement effect
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- Wang, Shanshan (author)
- Biological and Materials Engineering, University of Oklahoma, School of Chemical, Norman, Oklahoma, USA. State Key Laboratory of Material‐Oriented Chemical Engineering, Nanjing Tech University, Nanjing, P. R. China
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- Zhou, Guobing (author)
- Biological and Materials Engineering, University of Oklahoma, School of Chemical, Norman, Oklahoma, USA
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- Sun, Yunhao (author)
- Luleå tekniska universitet,Energivetenskap
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- Huang, Liangliang (author)
- Biological and Materials Engineering, University of Oklahoma, School of Chemical, Norman, Oklahoma, USA
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Biological and Materials Engineering, University of Oklahoma, School of Chemical, Norman, Oklahoma, USA State Key Laboratory of Material‐Oriented Chemical Engineering, Nanjing Tech University, Nanjing, P. R. China Biological and Materials Engineering, University of Oklahoma, School of Chemical, Norman, Oklahoma, USA (creator_code:org_t)
- 2020-09-17
- 2021
- English.
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In: AIChE Journal. - : John Wiley & Sons. - 0001-1541 .- 1547-5905. ; 67:3
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Subject headings
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- For chemical warfare agent removal, the humidity emerges as an unavoidable challenge that significantly affects the performance of metal–organic frameworks. In this work, via density functional theory calculations, ab initio molecular dynamics and classical molecular dynamics simulations, we investigate the structural and diffusion properties of water in the pristine defect‐free UiO‐66, one Zr‐based metal–organic framework. Through the detailed analyses of the distribution probability of water in two different cages of UiO‐66, the binding interaction between water and UiO‐66, the hydrogen bonding networks and resulted localized water clusters, we gain a fundamental understanding of structural and dynamics properties as well as the concentration dependence of water in UiO‐66. We anticipate those theoretical results could provide insight to the competitive adsorption of water and chemical warfare agents, which eventually shows the utmost importance for the design and development of the next generation porous materials with appropriate water properties in real‐life applications.
Subject headings
- TEKNIK OCH TEKNOLOGIER -- Maskinteknik -- Energiteknik (hsv//swe)
- ENGINEERING AND TECHNOLOGY -- Mechanical Engineering -- Energy Engineering (hsv//eng)
Keyword
- confinement effect
- hydrogen bond network
- molecular simulation
- UiO‐66
- water cluster
- Energiteknik
- Energy Engineering
Publication and Content Type
- ref (subject category)
- art (subject category)
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