Predicting the solvation structure and vehicular diffusion of hydroxide ion in an anion exchange membrane using nonreactive molecular dynamics simulation
Vikas Dubey, Archita Maiti, Snehasis Daschakraborty
Topics & Concepts
Molecular dynamicsSolvationForce field (fiction)ChemistryHydroxideIonPolarizabilityComputational chemistryDiffusionAb initioChemical physicsReaxFFImplicit solvationThermodynamicsMoleculeInorganic chemistryOrganic chemistryPhysicsInteratomic potentialQuantum mechanicsFuel Cells and Related MaterialsMembrane-based Ion Separation TechniquesAdvanced battery technologies research