Spontaneous NaCl-doped ices I<sub>h</sub>, I<sub>c</sub>, III, V and VI. Understanding the mechanism of ion inclusion and its dependence on the crystalline structure of ice
M. M. Conde, M. Rovere, Paola Gallo
Abstract
ions in ice from salt using molecular dynamics simulation, in agreement with the experimental evidence found in the literature. The model used for water is TIP4P/2005. For NaCl we employ a set of potential parameters that uses unit charges for the ions.
Topics & Concepts
ChemistryIonIce IhMicrosecondBrineMolecular dynamicsAqueous solutionDopingWater modelChemical physicsCrystallographyMoleculePhysical chemistryComputational chemistryMaterials sciencePhysicsOrganic chemistryOptoelectronicsAstronomynanoparticles nucleation surface interactionsMaterial Dynamics and PropertiesSpectroscopy and Quantum Chemical Studies