Academic Journal
Coarse-grained force field for ZIF-8: A study on adsorption, diffusion, and structural properties.
| العنوان: | Coarse-grained force field for ZIF-8: A study on adsorption, diffusion, and structural properties. |
|---|---|
| المؤلفون: | Mohamed, Amro M. O.1 (AUTHOR), Economou, Ioannis G.1 (AUTHOR) ioannis.economou@qatar.tamu.edu, Jeong, Hae-Kwon2,3 (AUTHOR) |
| المصدر: | Journal of Chemical Physics. 5/28/2024, Vol. 160 Issue 20, p1-12. 12p. |
| مصطلحات موضوعية: | *BIOLOGICAL interfaces, *MOLECULAR structure, *NANOPOROUS materials, *DISTRIBUTION isotherms (Chromatography), *BIOLOGICAL systems |
| مستخلص: | Metal–organic frameworks (MOFs) are revolutionizing a spectrum of industries, from groundbreaking gas storage solutions to transformative biological system applications. The intricate architecture of these materials necessitates the use of advanced computational techniques for a comprehensive understanding of their molecular structure and prediction of their physical properties. Coarse-grained (CG) simulations shine a spotlight on the often-neglected influences of defects, pressure effects, and spatial disorders on the performance of MOFs. These simulations are not just beneficial but indispensable for high-demand applications, such as mixed matrix membranes and intricate biological system interfaces. In this work, we propose an optimized CG force field tailored for ZIF-8. Our work provides a deep dive into sorption isotherms and diffusion coefficients of small molecules. We demonstrate the structural dynamics of ZIF-8, particularly how it responds to pressurization, which affects its crystal structure and leads to local changes in aperture size and area. Emphasizing the game-changing potential of CG simulations, we explore the characteristics of amorphization in ZIF-8. Through computational exploration, we aim to bridge the knowledge gap, enhancing the potential applications of nanoporous materials for various applications. [ABSTRACT FROM AUTHOR] |
| قاعدة البيانات: | Academic Search Index |
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