Theoretical Description of Two-Dimensional Covalent Organic Frameworks (2D COFs)
Abstract
This project aims at gaining a better understanding of the growth dynamics as well as the structural properties of 2D covalent organic frameworks (COFs). In particular, this project focuses on: (i) Description of the microscopic processes involved in the growth of 2D COFs in solution. The ability to synthesize COFs in solution is appealing from a simplicity and low-cost viewpoint. However, the quality of COFs prepared in this way remains poor. In order to understand the growth mechanism of 2D COFs in solution, kinetic Monte Carlo (KMC) models are being developed and applied to investigate these processes. In particular, the factors influencing the COF products, such as bond formation, bond breakage, as well as stacking and destacking among oligomers will be considered. (ii) Investigation of the structural properties of 2D COFs. Understanding the structural conformations and 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 cannot exist in nature. The goal is to investigate their structures and motions using molecular dynamics (MD) simulations. The effects of solvation as well as defects are being included, in order to best adhere to common experimental conditions.
Document Details
- Document Type
- DoD Grant Award
- Publication Date
- Oct 15, 2018
- Source ID
- W911NF1710339
Entities
People
- Jean-Luc Brédas
Organizations
- Army Contracting Command
- Georgia Tech Research Corporation
- United States Army