Unraveling Local Structure of Molten Salts via X-ray Scattering, Raman Spectroscopy, and <i>Ab Initio</i> Molecular Dynamics
Santanu Roy, Martin Brehm, S. Sharma, Fei Wu, Dmitry S. Maltsev, Phillip Halstenberg, Leighanne C. Gallington, Shannon M. Mahurin, Sheng Dai, Alexander S. Ivanov, Claudio J. Margulis, Vyacheslav S. Bryantsev
Abstract
content in the mixture with alkali metal chloride systems, current work reconciles the results of most previous seemingly contradictory experimental studies.
Topics & Concepts
ChemistryRaman spectroscopyMolecular dynamicsDensity functional theorySmall-angle X-ray scatteringSpectroscopyRaman scatteringCrystallographyAb initioChemical physicsTetrahedronAlkali metalAb initio quantum chemistry methodsComputational chemistryScatteringPhysical chemistryMoleculePhysicsOrganic chemistryQuantum mechanicsOpticsMolten salt chemistry and electrochemical processesInorganic Fluorides and Related CompoundsAmmonia Synthesis and Nitrogen Reduction