A process-level perspective of the impact of molecular force fields on the computational screening of MOFs for carbon capture
Conor Cleeton, Felipe Lopes Oliveira, Rodrigo Neumann Barros Ferreira, Amir H. Farmahini, Binquan Luan, M. Steiner, Lev Sarkisov
Abstract
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.
Topics & Concepts
Ranking (information retrieval)Metal-organic frameworkAdsorptionPerspective (graphical)Process (computing)Carbon fibersSwingPressure swing adsorptionComputer scienceNanotechnologyProcess engineeringMaterials scienceChemistryEngineeringArtificial intelligenceMechanical engineeringOrganic chemistryAlgorithmComposite numberOperating systemMetal-Organic Frameworks: Synthesis and ApplicationsMachine Learning in Materials SciencePhase Equilibria and Thermodynamics