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Metal–Organic Framework (MOF) through the Lens of Molecular Dynamics Simulation: Current Status and Future Perspective

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Center of Excellence in Electrochemistry, School of Chemistry, College of Science, University of Tehran, Tehran 14155-6455, Iran
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College of Engineering and Technology, American University of the Middle East, Egaila 54200, Kuwait
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Department of Chemical and Materials Engineering, The University of Auckland, Auckland, Private Bag 92019, New Zealand
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Department of Chemical Engineering, Amirkabir University of Technology (Tehran Polytechnic), Tehran 15916-39675, Iran
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Faculty of Mechanical Engineering, K. N. Toosi University of Technology, Tehran 196976-4499, Iran
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College of Materials Science and Engineering, Shenzhen Key Laboratory of Polymer Science and Technology, Guangdong Research Center for Interfacial Engineering of Functional Materials, Nanshan District Key Laboratory for Biopolymers and Safety Evaluation, Shenzhen University, Shenzhen 518055, China
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Department of Resin and Additives, Institute for Color Science and Technology, Tehran P.O. Box: 16765-654, Iran
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Authors to whom correspondence should be addressed.
J. Compos. Sci. 2020, 4(2), 75; https://doi.org/10.3390/jcs4020075
Received: 27 May 2020 / Revised: 13 June 2020 / Accepted: 14 June 2020 / Published: 17 June 2020
(This article belongs to the Special Issue Metal-Organic Framework (MOF)-based Composites)
As hybrid porous structures with outstanding properties, metal–organic frameworks (MOFs) have entered into a large variety of industrial applications in recent years. As a result of their specific structure, that includes metal ions and organic linkers, MOFs have remarkable and tunable properties, such as a high specific surface area, excellent storage capacity, and surface modification possibility, making them appropriate for many industries like sensors, pharmacies, water treatment, energy storage, and ion transportation. Although the volume of experimental research on the properties and performance of MOFs has multiplied over a short period of time, exploring these structures from a theoretical perspective such as via molecular dynamics simulation (MD) requires a more in-depth focus. The ability to identify and demonstrate molecular interactions between MOFs and host materials in which they are incorporates is of prime importance in developing next generations of these hybrid structures. Therefore, in the present article, we have presented a brief overview of the different MOFs’ properties and applications from the most recent MD-based studies and have provided a perspective on the future developments of MOFs from the MD viewpoint. View Full-Text
Keywords: metal–organic frameworks; diffusion; drug delivery; water treatment; molecular dynamics simulation metal–organic frameworks; diffusion; drug delivery; water treatment; molecular dynamics simulation
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Mashhadzadeh, A.H.; Taghizadeh, A.; Taghizadeh, M.; Munir, M.T.; Habibzadeh, S.; Salmankhani, A.; Stadler, F.J.; Saeb, M.R. Metal–Organic Framework (MOF) through the Lens of Molecular Dynamics Simulation: Current Status and Future Perspective. J. Compos. Sci. 2020, 4, 75.

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