A New Force Field for OH^-for Computing Thermodynamic and Transport Properties of H₂and O₂in Aqueous NaOH and KOH Solutions

The thermophysical properties of aqueous electrolyte solutions are of interest for applications such as water electrolyzers and fuel cells. Molecular dynamics (MD) and continuous fractional component Monte Carlo (CFCMC) simulations are used to calculate densities, transport properties (i.e., self-diffusivities and dynamic viscosities), and...

Computation of gas solubilities in choline chloride urea and choline chloride ethylene glycol deep eutectic solvents using Monte Carlo simulations

Deep eutectic solvents (DESs) are considered as green alternatives to room temperature ionic liquids (RTILs), due to their lower-cost synthesis and more environmentally friendly nature. In this work, Monte Carlo (MC) simulations have been used to compute the solubilities of CO₂, H₂S, CH₄, CO, H₂,...