Brine rejection and hydrate formation upon freezing of NaCl aqueous solutions
Ifigeneia Tsironi, Daniel Schlesinger, Alexander Späh, Lars Eriksson, Mo Segad, Fivos Perakis
Abstract
O hydrates (hydrohalites), which coexist with ice Ih. MD simulations are utilized to model the formation of NaCl crystal hydrates. From the simulations, we estimate that the salinity of the newly produced ice is 0.5% mass percent (m/m) due to ion inclusions, which is within the salinity limits of fresh water. In addition, we show the effect of ions on the local ice structure using the tetrahedrality parameter and follow the crystallite formation using the ion coordination parameter and cluster analysis.
Topics & Concepts
Ice IhBrineChemistryHydrateAqueous solutionSeawaterClathrate hydrateMass fractionMolecular dynamicsSalinityIce crystalsCrystalliteIonChemical physicsChemical engineeringThermodynamicsCrystallographyMoleculePhysical chemistryGeologyMeteorologyComputational chemistryOrganic chemistryOceanographyPhysicsEngineeringFreezing and Crystallization ProcessesArctic and Antarctic ice dynamicsClimate change and permafrost