Coarse-grained force field for ZIF-8: A study on adsorption, diffusion, and structural properties

• Published in: The Journal of chemical physics 2024-05, Vol.160 (20)
• Main Authors: Mohamed, Amro M. O., Economou, Ioannis G., Jeong, Hae-Kwon
• Format: Article
• Language: English
• Subjects: Amorphization; Crystal defects; Crystal structure; Metal-organic frameworks; Molecular structure; Physical properties; Pressure effects; Simulation
• ISSN: 0021-9606; 1089-7690
• DOI: 10.1063/5.0202961

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.