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Theoretical Description of Two-Dimensional Covalent Organic Frameworks (2D COFs)


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We aim at gaining a better understanding of the growth dynamics as well as the structural and mechanical properties of 2D covalent organic frameworks (COFs). We focus on the following two topics:1. Description of the microscopic processes involved in the growth of 2D COFs in solution. The ability to synthesize COFs in solution is appealing from simplicity and low-cost viewpoints. However, the quality of COFs prepared in this way remains poor. In order to understand the growth mechanism of 2D COFs in solution, our goal was to develop and apply kinetic Monte Carlo (KMC) models to investigate these processes. In particular, we paid attention to the factors influencing the nature of the COF final products, such as bond formation and bond breakage, as well as stacking and destacking among oligomers.2. Investigation of the structural properties of 2D COFs. Understanding the structural conformations and dynamical motions of 2D COFs is critical to their design, fabrication, and application. While 2D COFs have been generally perceived as flat sheets, this does not necessarily hold true since strictly 2D materials are not present in nature.Our goal here was to investigate the COF structures and motions using molecular dynamics (MD) simulations. We Included the effect of solvation and impact of defects, in order to simulate at best common experimental conditions.



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