Molecular Simulation of Hydrogen Systems: From Properties and Methods to Applications and Future Directions
Ahmadreza Rahbari, Thejas Hulikal Chakrapani, Fei Shuang, Panagiotis Krokidas, Parsa Habibi, V. Jelle Lagerweij, Mahinder Ramdin, Thijs J. H. Vlugt, Hadi Hajibeygi, Poulumi Dey, Ioannis N. Tsimpanogiannis, Othonas A. Moultos
Abstract
embrittlement. When possible, data from multiple sources are compared and critically assessed, while effort is put on evaluating the force fields used and methodological approaches followed in the literature. Finally, this review aims at identifying research gaps and future opportunities, emphasizing emerging approaches, such as molecular simulation in the era of artificial intelligence.
Topics & Concepts
Molecular dynamicsBridging (networking)ChemistryMonte Carlo methodBiochemical engineeringNanotechnologyStatistical physicsForce field (fiction)Hydrogen moleculeField (mathematics)Key (lock)Hydrogen storageMultiscale modelingHydrogenManagement sciencePhase transitionComputer sciencePhase (matter)Monte Carlo molecular modelingValue (mathematics)Chemical physicsGas phaseUncertainty quantificationClathrate hydrateMolecular engineeringKinetic Monte CarloMolecular modelQuantumModeling and simulationMethane Hydrates and Related PhenomenaCarbon Dioxide Capture TechnologiesHybrid Renewable Energy Systems