CALPHAD-Based Thermodynamic Assessment of the Neodymium–Thallium System with DFT Support

Testing and performance evaluation of a hybrid photoelectrochemical hydrogen production system

Volumetric properties and phase relations of silica — thermodynamic assessment

The ternary system Al–Ni–Ti Part II: thermodynamic assessment and experimental investigation of polythermal phase equilibria

Thermodynamic assessment of the Al–Cu–Er system

Thermodynamic assessments have been performed for the Ni-Ti binary and Ni-Cr-Ti ternary system by the CALPHAD method. Combining the experimental and ab initio calculated data on the enthalpies of formation of Ni-Ti compounds, a better description for Ni-Ti phases has been obtained. Based on the new assessments of the binary sub-systems and the recent experimental data on phase equilibria, a reassessment of the Ni-Cr-Ti system was carried out. Apart from the thermodynamic assessments, the interdiffusion coefficients for the fcc phase of the binary Ni-Ti were re-optimized and the ternary Ni-Cr-Ti system were determined experimentally over a temperature range from 1123 to 1273 K employing the diffusion-couple technique. Subsequently, atomic mobility data for the fcc phase of the Ni-Cr-Ti system were assessed and most diffusivity data were satisfactorily described.

Thermodynamic assessment and first principle calculations of the Na[sbnd]Sb[sbnd]Sn system

Several studies have tried to correlate bacterial adhesion with the physicochemical properties of the surface with limited success. Most often, the obtained correlations seem to be only applicable to a particular set of experimental conditions making it difficult to obtain guidelines for the design of antibiofouling surfaces. The ratio between Lifshitz van der Waals apolar component and the electron donor component (γLW/γ−) was recently shown to correlate with bacterial adhesion to the surfaces of ship hulls and heat exchangers. In this work, four materials with biomedical application (polystyrene, poly-l-lactide, cellulose acetate, and polydimethylsiloxane) and glass were characterized and Escherichia coli adhesion to those materials was assayed with a parallel-plate flow chamber operating in physiological shear stress conditions. Adhesion was correlated with the γLW/γ− ratio, further extending the application range tested on the original study. Additionally, results from other studies were also evaluated to confirm the applicability of this correlation to other surfaces, microorganisms, and experimental conditions. Results show that bacterial adhesion is reduced in surfaces with lower γLW/γ−and enhanced otherwise. This finding may be helpful in the design of new coatings by controlling γLW/γ− or in the selection of existing materials according to the desired application.

Article A Thermodynamic Assessment on the Reaction of Aromatic Amines Versus Reactivity with p-Benzoquinone from a Kinetic Study was published on January 1, 1988 in the journal Zeitschrift für Physikalische Chemie (volume 269O, issue 1).

Thermodynamic investigation of reduced barium molybdates

The binary system La 2 O 3 -WO 3 was thermodynamically assessed using the available experimental information on phase equilibria and thermodynamic properties of binary lanthanum tungstates. The Gibbs energies of eight compounds (La 2 O 3 ) m (WO 3 ) n were for the first time generated based on thermal (Differential Thermal Analysis-DTA), calorimetrical and EMF (Electro-motive force) measurements from the literature. The melting temperature of the compound La 6 W 2 O 15 was determined by high-temperature dilatometry. The modified associate species model was successfully applied for description of the liquid phase. The solid solution based on the compound La 10 W 2 O 21 (called LaWO) with defective fluorite type structure shows promising conductive properties and can be applied as proton conductor in various electrochemical devices. Therefore, this phase was included in the dataset and modelled using a multi-sublattice model. The calculations on phase equilibria and thermodynamic properties are in good agreement with the available experimental data. The dataset obtained can be used for calculations of the thermodynamic stability of the relevant ceramic phases in order to predict the properties of the complex systems containing functional materials and environmental conditions (temperature, chemical compositions). • Oxide system La 2 O 3 -WO 3 was thermodynamically assessed for the first time. • Modified associate species model was used for the liquid phase. • Gibbs energy of eight binary compounds was generated based on the experimental data from the literature. • Solid solubility based on the compound La 10 W 2 O 21 was successfully described using the multi-sublattice model. • Calculated thermodynamic properties are in good agreement with the experiments.

Thermodynamic assessment and binary nucleation modeling of Sn-seeded InGaAs nanowires

Experimental Ti-V-N phase diagram data have been thermodynamically assessed and a consistent set of thermodynamic functions has been developed. Calculations have been performed to reveal some important features of the system. Problem areas in experimental data are indicated. The thermodynamic calculation is linked with limiting casesfor solid state diffusion kinetics. This is applied to a numerical simulation of ternary solidification processes of Ti-V-N alloys and to a discussion of the nitriding behaviour of Ti-V alloys.

Phase equilibria and thermodynamic assessment of the Al2O3-SiO2-Sc2O3 system

Thermodynamic properties of fission products (Pr, Ce, Er) in liquid bismuth by thermodynamic assessment

A previously pyrometallurgical process, developed to obtain a Pb-Ag alloy and a slag rich in sulfur from the recycling of a mixture of industrial wastes of jarosite and lead paste, was thermodynamically assessed at 1200 °C. The industrial jarosite sourced from a Mexican zinc hydrometallurgical plant corresponded to an ammonium jarosite with a measurable silver content. The specific heat capacity (Cp) of the ammonium jarosite was obtained from TGA and DSC measurements, as well as the thermodynamic functions of enthalpy, entropy, and Gibbs free energy. The Cp was successfully modeled using polynomial regression, with a second-degree polynomial employed to describe the low-temperature behavior. The thermodynamic data generated were input into the thermodynamic software FactSage 8.2 for modeling of the lead paste–ammonium jarosite-Na2CO3-SiC system and represented by stability phase diagrams. The thermodynamic assessment of the pyrometallurgical process predicted compounds formed at high temperatures, showing that a Pb-Ag alloy and a slag rich in Na, S, and Fe (NaFeS2 and NaFeO2) were obtained. The compounds formed evidence of the effective sulfur retention in the slag, which is crucial for mitigating SO2 emissions during high-temperature treatments. The experimental compounds, after solidification, were determined by X-ray diffraction measurements to be Na2Fe(SO4)2 and Na2(SO4), which reasonably match the thermodynamic assessment. The heat capacity of the ammonium jarosite provides essential thermodynamic insights into the compositional complexities of industrial waste, which are particularly relevant for thermodynamic modeling and process optimization in pyrometallurgical systems aimed at metal recovery and residue valorization.