Apriliyanto Yusuf Bramastya, Darmawan Noviyan, Faginas-Lago Noelia, Lombardi Andrea
Department of Chemistry, IPB University, Jl Tanjung Kampus IPB Dramaga, 16680, Bogor, Indonesia.
Phys Chem Chem Phys. 2020 Nov 18;22(44):25918-25929. doi: 10.1039/d0cp04258g.
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 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.
通过结合密度泛函理论（DFT）计算和基于力场的分子动力学（MD）模拟进行系统的理论研究，设计并研究了具有二胺基连接体的二维共价有机框架（2D-COF）用于CO₂/N₂气体混合物的吸附和分离。我们探索了CO₂/N₂在二维共价有机框架上的吸附位点和吸附能。基于改进的力场公式，模拟了燃烧后条件下混合物分离的气体吸收容量、吸附等温线、渗透率和选择性。这种理论方法提供了对控制所考虑系统物理吸附动力学的分子间相互作用的原子层面理解和定量描述。结果表明，本研究中研究的二维共价有机框架在碳捕获和分离方面与其他二维材料具有竞争力，可被视为提供不同分子高效快速分离和吸附的替代分子筛分材料。
