Building a Consistent and Reproducible Database for Adsorption Evaluation in Covalent-Organic Frameworks.

ABSTRACT: We present a workflow that traces the path from the bulk structure of a crystalline material to assessing its performance in carbon capture from coal's postcombustion flue gases. This workflow is applied to a database of 324 covalent-organic frameworks (COFs) reported in the literature, to characterize their CO2 adsorption properties using the following steps: (1) optimization of the crystal structure (atomic positions and unit cell) using density functional theory, (2) fitting atomic point charges based on the electron density, (3) characterizing the pore geometry of the structures before and after optimization, (4) computing carbon dioxide and nitrogen isotherms using grand canonical Monte Carlo simulations with an empirical interaction potential, and finally, (5) assessing the CO2 paras

SUBMITTER: Ongari D 

PROVIDER: S-EPMC6822289 | biostudies-literature | 2019 Oct

REPOSITORIES: biostudies-literature