Molecular dynamics simulation and machine learning for predicting hydrogen solubility in water: Effects of temperature, pressure, finite system size and choice of molecular force fields
Junfang Zhang, Michael B. Clennell, Arun Sagotra, Ricardo Fandiño Pascual
Topics & Concepts
SolubilityChemistryHydrogenThermodynamicsMolecular dynamicsHydrogen bondAtmospheric temperature rangeRange (aeronautics)Physical chemistryMoleculeComputational chemistryOrganic chemistryPhysicsMaterials scienceComposite materialNMR spectroscopy and applicationsHydrocarbon exploration and reservoir analysisMethane Hydrates and Related Phenomena