A New Force Field for OH<sup>–</sup> for Computing Thermodynamic and Transport Properties of H<sub>2</sub> and O<sub>2</sub> in Aqueous NaOH and KOH Solutions
Parsa Habibi, Ahmadreza Rahbari, S. Blazquez, Carlos Vega, Poulumi Dey, Thijs J. H. Vlugt, Othonas A. Moultos
Abstract
self-diffusivities and solubilities in NaOH and KOH solutions, which can be used for process design and optimization of efficient alkaline electrolyzers and fuel cells.
Topics & Concepts
ElectrolyteAqueous solutionChemistryPotassium hydroxideThermodynamicsSodium hydroxideActivity coefficientMonte Carlo methodAtmospheric temperature rangeAnalytical Chemistry (journal)Physical chemistryOrganic chemistryPhysicsElectrodeStatisticsMathematicsChemical and Physical Properties in Aqueous SolutionsThermodynamic properties of mixturesPhase Equilibria and Thermodynamics