Two-dimensional covalent organic frameworks (2D-COFs) with diamine-based linkers: Physical Chemistry Report, UM, Malaysia

Two-dimensional diamine-linked Covalent Organic Frameworks for CO2/N2 Capture and Separation: Theoretical Modeling and Simulations

Abstract
Two-dimensional covalent organic frameworks (2D-COFs) with diamine-based linkers have been designed and investigated for CO2/N2 gaseous mixture adsorption and separation via a systematic theoretical study by combining density functional theory (DFT) calculations and force field-based molecular dynamics (MD) simulations. We explored the adsorption sites and adsorption energies of CO2/N2 on 2D-COFs. The gas uptake capacity, adsorption isotherms, permeability, and selectivity were simulated based on an improved formulation of force fields for mixture separation in post-combustion conditions.

This theoretical approach provided an atomistic understanding and quantitative description of intermolecular interactions governing the physisorption dynamics of the considered systems. The results suggest that 2D-COFs investigated in this study are competitive with other 2D materials for carbon capture and separation and can be considered as alternative molecular sieving materials offering efficient and rapid separation and adsorption of different molecules.

Get Solution of this Assessment. Hire Experts to solve this assignment for you Before Deadline.

Hire an Expert

The post Two-dimensional covalent organic frameworks (2D-COFs) with diamine-based linkers: Physical Chemistry Report, UM, Malaysia appeared first on Malaysia Assignment Help.

WhatsApp
Hello! Need help with your assignments?

For faster services, inquiry about  new assignments submission or  follow ups on your assignments please text us/call us on +1 (251) 265-5102

🛡️ Worried About Plagiarism? Run a Free Turnitin Check Today!
Get peace of mind with a 100% AI-Free Report and expert editing assistance.

X