Classical density functional theory reveals structural information of H2 and CH4 fluids adsorbed in MOF-5
Ilka do Amaral Soares, Amaro G. Barreto, Frederico W. Tavares
Topics & Concepts
AdsorptionChemistryMoleculeThermodynamicsWork (physics)Density functional theoryChemical physicsComputational chemistryPhysical chemistryOrganic chemistryPhysicsMetal-Organic Frameworks: Synthesis and ApplicationsPhase Equilibria and ThermodynamicsCarbon Dioxide Capture Technologies