Solvation structures of calcium and magnesium ions in water with the presence of hydroxide: a study by deep potential molecular dynamics
Jianchuan Liu, Renxi Liu, Yu Cao, Mohan Chen
Abstract
The solvation structures of calcium (Ca 2+ ) and magnesium (Mg 2+ ) ions with the presence of hydroxide (OH − ) ion in water are essential for understanding their roles in biological and chemical processes but have not been fully explored.
Topics & Concepts
SolvationSolvation shellChemistryMolecular dynamicsDensity functional theoryIonMagnesiumMoleculeHydrogen bondAqueous solutionHydroxideImplicit solvationChemical physicsComputational chemistryPhysical chemistryInorganic chemistryOrganic chemistrySpectroscopy and Quantum Chemical StudiesMolecular spectroscopy and chiralityCrystallography and molecular interactions