DOI: 10.1039/d3ee00858d ISSN: 1754-5692
A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture
Conor Cleeton, Felipe Lopes de Oliveira, Rodrigo F. Neumann, Amir H. Farmahini, Binquan Luan, Mathias Steiner, Lev Sarkisov- Pollution
- Nuclear Energy and Engineering
- Renewable Energy, Sustainability and the Environment
- Environmental Chemistry
The question we pose in this study is to what extent the ranking of metal organic frameworks (MOFs) for pressure swing adsorption-based carbon capture depends on the choice of the commonly available forcefields.