Static and dynamic ionic structure of molten CaCl2 via first-principles molecular dynamics simulations
Min Bu, Wenshuo Liang, Guimin Lu, Jianguo Yu
Topics & Concepts
Molecular dynamicsIonic bondingMolten saltIonic liquidMaterials scienceMelting pointChemical physicsIonWork (physics)ChemistryThermodynamicsMetallurgyComputational chemistryComposite materialPhysicsBiochemistryCatalysisOrganic chemistryMolten salt chemistry and electrochemical processesInorganic Fluorides and Related CompoundsThermal Expansion and Ionic Conductivity