CALPHAD models to compute the density and viscosity of four keystone systems related Molten Salt Reactor (MSR) technology have been optimized: NaCl-UCl3, LiF-ThF4, LiF-UF4, LiF-ThF4-UF4. Revised thermodynamic assessments all systems, using modified quasichemical formalism in quadruplet approximation for description liquid solutions, are reported. In case phase diagram mixing enthalpy data avail...

From the gasification of biomass, produced gas mainly consists CO, H2, CO2, and CH4. After cleaning conditioning, syngas obtained can be used to produce methanol, dimethyl ether, polymers, biofuels, etc. Methanol is one important industrial chemicals that directly as a fuel or blended into conventional fuels. from renewable biomass sources limit greenhouse emissions. Based on data composition e...

Abstract Gibbs manifolds are images of affine spaces symmetric matrices under the exponential map. They arise in applications such as optimization, statistics and quantum physics, where they extend ubiquitous role toric geometry. The variety is zero locus all polynomials that vanish on manifold. We compute these show low-dimensional. Our theory applied to a wide range scenarios, including matri...

CO2 reduction is typically performed at neutral pH. Under these conditions in equilibrium with H2CO3, HCO3− and CO32−. However, despite their presence so far most studies solely focus on the contribution of while carbonate species as alternative reactants are generally neglected. Using density functional theory (DFT) modelling we explore possible to overall activity for a Fe porphyrin model cat...