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A leading cause of global warming is the increase of carbon dioxide (CO2) emissions due to anthropogenic activities which prompts an urgent need for substantial reduction. Recently, CO2 absorption in deep eutectic solvents (DESs) has attracted scientific attention, because of their adaptability compared to traditional ionic liquids and aqueous amine solutions. This study employs the heating method to synthesize DESs using tetrapropylammonium bromide (TPAB) and formic acid (Fa) with molar ratios of TPAB-Fa (1:1) and TPAB-Fa (1:2). Absorption experiments by static method quantified CO2 solubility in the DESs under varied pressures and temperatures. TPAB-Fa (1:2) at 25.0 °C was the most efficient with the CO2 solubility of 0.218. Thermodynamic modeling was performed by employing the nonrandom two liquids activity coefficient model and the Peng-Robinson equation of state for the liquid and gas phases, respectively. The Henry's law constant was determined from experimental data. CO2 physical absorption was confirmed via nuclear magnetic resonance (NMR) and Fourier-transform infrared (FT-IR) analyses. TPAB-Fa (1:2), as the superior DES, exhibited regeneration efficiency of 99% after five absorption/desorption cycles.

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Sorption of Pu(VI) onto synthesized goethite under oxidizing and normal conditions was investigated, which revealed its pH dependence on different solid/liquid ratios. Pu speciation upon sorption on the solid phase was characterized via extended X-ray absorption fine structure (EXAFS) spectroscopy, while that in solution was assessed using ultraviolet-visible (UV-Vis) spectroscopy and liquid-liquid extraction. The obtained results demonstrate differences in plutonium behavior in the studied systems. Pu(VI) remains hexavalent on the goethite surface and in solution under oxidizing conditions. While Pu(IV) is stabilized on the mineral and Pu(V) is found in solution under normal conditions. This study provides the thermodynamic descriptions of these reactions.

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Peroxyacid synthesis is the first step in Prilezhaev epoxidation, which is an industrial method to form epoxides. Motivated by the development of a kinetic model as a tool for solvent selection, the effect of solvent type and acid chain length on the lipase-catalyzed peroxyacid synthesis was studied. A thermodynamic activity-based ping-pong kinetic expression was successfully applied to predict the effect of the reagent loadings in hexane. The activity-based reaction quotients provided a prediction of solvent-independent equilibrium constants. However, this strategy did not achieve satisfactory estimations of initial rates in solvents of higher polarity. The lack of compliance with some assumptions of this methodology could be confirmed through molecular dynamics calculations i.e. independent solvation energies and lack of solvent interaction with the active site. A novel approach is proposed combining the activity-based kinetic expression and the free binding energy of the solvent with the active site to predict kinetics upon solvent change. Di-isopropyl ether generated a strong interaction with the enzyme's active site, which was detrimental to kinetics. On the other hand, toluene or limonene gave moderate interaction with the active site rendering improved catalytic yield compared with less polar solvents, a finding sharpened when peroctanoic acid was produced.

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Vitrification under isochoric (constant-volume or volumetrically confined) conditions has emerged as an intriguing new cryopreservation modality, but the physical complexities of the process confound straight-forward interpretation of experimental results. In particular, the signature pressure-based ice detection used in many isochoric techniques becomes paradoxical during vitrification, wherein the emergence of a sharp increase in pressure reliably indicates the presence of ice, but avoidance of this increase does not necessarily indicate its absence. This phenomenon arises from the rich interplay between thermochemical and thermovolumetric effects in isochoric systems, and muddies efforts to confirm the degree to which a sample has vitrified. In this work, we seek to aid interpretation of isochoric vitrification experiments by calculating thermodynamic limits on the maximum amount of ice that may form without being detected by pressure, and by clarifying the myriad physical processes at play. Neglecting kinetic effects, we develop a simplified thermodynamic model accounting for thermal contraction, cavity formation, ice growth, solute ripening, and glass formation, we evaluate it for a range of chamber materials and solution compositions, and we validate against the acutely limited data available. Our results provide both counter-intuitive insights- lower-concentration solutions may contract less while producing more pressure-undetectable ice growth for example- and a general phenomenological framework by which to evaluate the process of vitrification in isochoric systems. We anticipate that the model herein will enable design of future isochoric protocols with minimized risk of pressure-undetectable ice formation, and provide a thermodynamic foundation from which to build an increasingly rigorous multi-physics understanding of isochoric vitrification.

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The progression of cardiovascular disease is intricately influenced by a complex interplay between physiological pathways, biochemical processes, and physical mechanisms. This study aimed to develop an in-silico physics-based approach to comprehensively model the multifaceted vascular pathophysiological adaptations. This approach focused on capturing the progression of proximal pulmonary arterial hypertension, which is significantly associated with the irreversible degradation of arterial walls and compensatory stress-induced growth and remodeling. This study incorporated critical characteristics related to the distinct time scales for the deformation, thus reflecting the impact of mean pressure on artery growth and tissue damage. The in-silico simulation of the progression of pulmonary hypertension was realized based on computational code combined with the finite element method (FEM) for the simulation of disease progression. The parametric studies further explored the consequences of these irreversible processes. This computational modeling approach may advance our understanding of pulmonary hypertension and its progression.

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Due to the absence of thermodynamic data concerning the Ag-Mg-Ti system in the existing literature, this study aims to fill this gap by offering the outcomes of calorimetric investigations conducted on ternary liquid solutions of these alloys. The measurements were performed using the drop calorimetry method at temperatures of 1294 K and 1297 K for the liquid solutions with the following constant mole fraction ratio: xAg/xMg = 9/1, 7/3, 1/1, 3/7 [(Ag0.9Mg0.1)1-xTix, (Ag0.7Mg0.3)1-xTix, (Ag0.5Mg0.5)1-xTix, (Ag0.3Mg0.7)1-xTix)], and xAg/xTi = 19/1 [(Ag0.95Ti0.05)1-xMgx]. The results show that the mixing enthalpy change is characterized by negative deviations from the ideal solutions and the observed minimal value equals -13.444 kJ/mol for the Ag0.95Ti0.05 alloy and xMg = 0.4182. Next, based on the thermodynamic properties of binary systems described by the Redlich-Kister model and the determined experimental data from the calorimetric measurements, the ternary optimized parameters for the Ag-Mg-Ti liquid phase were calculated by the Muggianu model. Homemade software (TerGexHm 1.0) was used to optimize the calorimetric data using the least squares method. Next, the partial and molar thermodynamic functions were calculated and are presented in the tables and figures. Moreover, this work presents, for comparative purposes, the values of the enthalpy of mixing of liquid Ag-Mg-Ti alloys, which were calculated using Toop's model. It was found that the best agreement between the modeled and experimental data was observed for the cross-sections xAg/xTi = 19/1 [(Ag0.95Ti0.05)1-xMgx] and xAg/xMg = 9/1 [(Ag0.9Mg0.1)1-xTix]. The results of the experiments presented in this paper are the first step in the investigation and future evaluation of the thermodynamics of phases and the calculation of the phase diagram of the silver-magnesium-titanium system.

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In this study, the solubilities of Regorafenib monohydrate (REG), a widely used as a colorectal anticancer drug, in supercritical carbon dioxide (ScCO2) were measured under various pressures and temperature conditions, for the first time. The minimum value of REG in mole fraction was determined to be 3.06×10-7, while the maximum value was found to be 6.44×10-6 at 338 K and 27 MPa. The experimental data for REG were correlated through the utilization of two types of models: (1) a set of 25 existing empirical and semi-empirical models that incorporated 3-8 parameters according to functional dependencies, (2) a model that relied on solid-liquid equilibrium (SLE) and the newly improved association models. All of the evaluated models were capable of generating suitable fits to the solubility data of REG, however, the average absolute relative deviation (AARD) of Gordillo et al. model (AARD=13.2%) and Reddy et al. model (AARD=13.5%) indicated their superiority based on AARD%. Furthermore, solvation and sublimation enthalpies of REG drug were estimated for the first time.

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The use of amorphous solid dispersions (ASDs) in commercial drug products has increased in recent years due to the large number of poorly soluble drugs in the pharmaceutical pipeline. However, the release behavior of ASDs is complex and remains not well understood. Often, the drug release from ASDs is rapid and complete at lower drug loadings (DLs) but becomes slow and incomplete at higher DLs. The DL where release becomes hindered is termed the limit of congruency (LoC). Currently, there are no approaches to predict the LoC. However, recent findings show that one potential cause leading to the LoC is a change in phase morphology after water-induced phase separation at the ASD/solution interface. In this study, the phase behavior of ASDs in contact with aqueous solutions was described thermodynamically by constructing experimental and computational ternary phase diagrams, and these were used to predict morphology changes and ultimately the LoC. Experimental ternary phase diagrams were obtained by equilibrating ASD/water mixtures over time. Computational ternary phase diagrams were obtained by Perturbed Chain Statistical Associating Fluid Theory (PC-SAFT). The morphology of the hydrophobic phase was studied with fluorescence confocal microscopy. It was demonstrated that critical point (plait point) composition approximately corresponded to the ASD DL, where the hydrophobic phase, formed during phase separation, became interconnected and hindered ASD release. This work provides mechanistic insights into the ASD release behavior and highlights the potential of in silico ASD design using phase diagrams.

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Investigation of the possibility of obtaining a complex master alloy used in the deoxidation of steel, smelted from substandard manganese-containing materials, briquettes, and high-ash coals in ore-thermal electric furnaces. Thermodynamic modeling was carried out using the HSC Chemistry software package to determine the optimal process parameters using a second-order rotatable plan (Box-Hunter plan). Thermodynamic modeling improves the understanding of physical and chemical processes, allows making predictions about the behavior of the system under various conditions, optimizing processes and saving time and resources necessary for experiments. Electric smelting of the briquette was carried out with coal and quartzite (to adjust the chemical composition and neutralize residual carbon) in an ore-thermal electric furnace with a power of up to 150 kV*A. The influence of temperature on the equilibrium distribution of silicon, manganese, and aluminum in the «briquette-coal-quartzite¼ system, the degree of transition of silicon and manganese into a complex ligature and the content of these metals in the alloy are determined by the method of thermodynamic modeling. As a result of experiments on ore-thermal electric smelting of a briquette with high-ash coal, a complex ligature was obtained with an average content of 45.92-53.11% silicon, 27.72-34.81% manganese and 5.60-6.91% aluminum.

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Multivalency represents an appealing option to modulate selectivity in enzyme inhibition and transform moderate glycosidase inhibitors into highly potent ones. The rational design of multivalent inhibitors is however challenging because global affinity enhancement relies on several interconnected local mechanistic events, whose relative impact is unknown. So far, the largest multivalent effects ever reported for a non-polymeric glycosidase inhibitor have been obtained with cyclopeptoid-based inhibitors of Jack bean α-mannosidase (JBα-man). Here, we report a structure-activity relationship (SAR) study based on the top-down deconstruction of best-in-class multivalent inhibitors. This approach provides a valuable tool to understand the complex interdependent mechanisms underpinning the inhibitory multivalent effect. Combining SAR experiments, binding stoichiometry assessments, thermodynamic modelling and atomistic simulations allowed us to establish the significant contribution of statistical rebinding mechanisms and the importance of several key parameters, including inhitope accessibility, topological restrictions, and electrostatic interactions. Our findings indicate that strong chelate-binding, resulting from the formation of a cross-linked complex between a multivalent inhibitor and two dimeric JBα-man molecules, is not a sufficient condition to reach high levels of affinity enhancements. The deconstruction approach thus offers unique opportunities to better understand multivalent binding and provides important guidelines for the design of potent and selective multiheaded inhibitors.

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Duplex stainless steel is a unique material for cast products, the use of which is possible in various fields. With the same chemical composition, melting, casting and heat treatment technology, pitting and crevice corrosion were observed at the interphase boundaries of non-metallic inclusions and the steel matrix. To increase the cleanliness of steel, it is necessary to carefully select the technology for deoxidizing with titanium or aluminum, as the most common deoxidizers, and the technology for modifying with rare earth metals. In this work, a comprehensive analysis of the thermodynamic data in the literature on the behavior of oxides and sulfides in this highly alloyed system under consideration was performed. Based on this analysis, a thermodynamic model was developed to describe their behavior in liquid and solidified duplex stainless steels. The critical concentrations at which the existence of certain phases is possible during the deoxidation of DSS with titanium, aluminum and modification by rare earth metals, including the simultaneous contribution of lanthanum and cerium, was determined. Experimental ingots were produced, the cleanliness of experimental steels was assessed, and the key metric parameters of non-metallic inclusions were described. In steels deoxidized using titanium, clusters of inclusions with a diameter of 84 microns with a volume fraction of 0.066% were formed, the volume fraction of which was decreased to 0.01% with the subsequent addition of aluminum. The clusters completely disappeared when REMs were added. The reason for this behavior of inclusions was interpreted using thermodynamic modeling and explained by the difference in temperature at which specific types of NMIs begin to form. A comparison of experimental and calculated results showed that the proposed model adequately describes the process of formation of non-metallic inclusions in the steel under consideration and can be used for the development of industrial technology.

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The preparation of specially doped calcium phosphates (CaPs) is receiving a great deal of attention from researchers due to CaPs' enhanced capabilities for application in medicine. Complexation and precipitation in a complicated electrolyte system including simulated body fluids that are enriched with Mg2+ and Zn2+ ions and modified with glycine, alanine and valine were first evaluated using a thermodynamic equilibrium model. The influence of the type and concentration of amino acid on the incorporation degree of Mg and Zn into the solid phases was predicted. Experimental studies, designed on the basis of thermodynamic calculations, confirmed the predictions. Amorphous calcium phosphates double-doped with Mg and Zn were biomimetically precipitated and transformed into Mg, Zn-ß-tricalcium phosphates (TCP) upon calcination. The Rietveld refinement confirmed that Mg2+ and Zn2+ substituted Ca2+ only at the octahedral sites of ß-TCP, and in some cases, fully displacing the Ca2+ from them. The resulting Mg, Zn-ß-TCP can serve as a reservoir for Mg and Zn ions when included in the formulation of a biomaterial for bone remodeling. The research conducted reveals the effect of combining mathematical models with experimental studies to pre-evaluate the influence of various additives in the design of materials with predetermined properties.

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The poor water solubility of active pharmaceutical ingredients (APIs) is a major challenge in the pharmaceutical industry. Co-solvents are sometimes added to enhance drug dissolution. A novel group of co-solvents, the Deep Eutectic Solvents (DES), have gained interest in the pharmaceutical field due to their good solvent power, biodegradability, sustainability, non-toxicity, and low cost. In this study, we first provide an overview of all the literature solubility studies involving a drug or API + water + DES, which can be a valuable list to some researchers. Then, we analyze these systems with focus on each individual drug/API and provide statistical information on each. A similar analysis is carried out with focus on the individual DESs. An investigation of the numeric values of the water-solubility enhancement by the different DESs for various drugs indicates that DESs are indeed effective co-solvents, with varying degrees of solubility enhancement, even up to 15-fold. This is strongly encouraging, indicating the need for further studies to find the most promising DESs for solubility enhancement. However, time-consuming and costly trial and error should be prevented by first screening, using theoretical-based or thermodynamic-based models. Based on this conclusion, the second part of the study is concerned with investigating and suggesting accurate thermodynamic approaches to tackle the phase equilibrium modeling of such systems. For this purpose, a large data bank was collected, consisting of 2009 solubility data of 25 different drugs/APIs mixed with water and 31 different DESs as co-solvents at various DES concentrations, over wide ranges of temperatures at atmospheric pressure. This data bank includes 107 DES + water + drug/API systems in total. The solubility data were then modeled according to the solid-liquid equilibrium framework, using the local composition activity coefficient models of NRTL, and UNIQUAC. The results showed acceptable behavior with respect to the experimental values and trends for all of the investigated systems, with AARD% values of 9.65 % and 14.08 % for the NRTL and UNIQUAC models, respectively. In general, the lower errors of NRTL, as well as its simpler calculation process and the requirement of fewer component parameters, suggest the priority of NRTL over UNIQUAC for use in this field.

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Oils and fats are important ingredients for food and pharmaceutical industries. Their main compounds, such as triacylglycerols (TAG), are responsible for determining their physical properties during food storage and consumption. Lipid-rich foods are also sources of minority compounds, which is the case of vitamin E, mainly represented by (±)-α-tocopherol. These compounds can interact with the main lipid molecules in food formulation leading to modification on lipids' physicochemical properties during processes, storage, as well as during digestion, possibly altering their nutritional functionalities, which is the case of vitamin E antioxidant abilities, but also their solubility in the systems. In this case, the study of the phase-behavior between (±)-α-tocopherol and lipid compounds can elucidate these physicochemical changings. Therefore, this work was aimed at determining the solid-liquid equilibrium (SLE) of binary mixtures of TAG (tripalmitin, triolein and tristearin) and (±)-α-tocopherol including the complete description of their phase diagrams. Melting data were evaluated by Differential Scanning Calorimetry, Microscopy, X-Ray Diffraction, and thermodynamic modeling by using Margules, UNIFAC, and COSMO-SAC models. Experimental results showed that systems presented a monotectic-like behavior, with a significant decreasing in TAG melting temperature by the addition of (±)-α-tocopherol. This high affinity and attractive strengths between these molecules were also observed by thermodynamic modeling, whose absolute deviations were below 2 %. Micrographs and X-ray diffraction evidenced the possible formation of solid solutions. Both behaviors are interesting by avoiding phase separation on food in solid and liquid phases, possibly improving the antioxidant role the (±)-α-tocopherol in lipid-base systems.

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The pozzolanic reaction of fly ashes with calcium-based additives can be effectively used to solidify and chemically stabilize (S&S process) highly concentrated brines inside a cementitious matrix. However, complex interactions between the fly ash, the additive, and the brine typically affect the phases formed at equilibrium, and the resulting solid capacity to successfully encapsulate the brine and its contaminants. Here, the performances of two types of fly ash (a Class C and Class F fly ash) are assessed when combined with different additives (two types of cement, or lime with and without NaAlO2), and two types of brine (NaCl or CaCl2) over a range of concentrations (0 ≤ [Cl-] ≤ 2 M). The best performing matrices - i.e., the matrices with the highest Cl-containing phases content - were identified using XRD and TGA. The experimental results were then combined with thermodynamic modeling to dissociate the contribution of the fly ash from that of the additives. All results were implemented in a machine learning model that showed good accuracy at predicting the fly ash degree of reaction, allowing for the robust prediction of extended systems performance when combined with thermodynamic modeling.

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Research on electroactive microorganisms (EAM) often focuses either on their physiology and the underlying mechanisms of extracellular electron transfer or on their application in microbial electrochemical technologies (MET). Thermodynamic understanding of energy conversions related to growth and activity of EAM has received only a little attention. In this study, we aimed to prove the hypothesized restricted energy harvest of EAM by determining biomass yields by monitoring growth of acetate-fed biofilms presumably enriched in Geobacter, using optical coherence tomography, at three anode potentials and four acetate concentrations. Experiments were concurrently simulated using a refined thermodynamic model for EAM. Neither clear correlations were observed between biomass yield and anode potential nor acetate concentration, albeit the statistical significances are limited, mainly due to the observed experimental variances. The experimental biomass yield based on acetate consumption (YX/ac = 37 ± 9 mgCODbiomass gCODac-1) was higher than estimated by modeling, indicating limitations of existing growth models to predict yields of EAM. In contrast, the modeled biomass yield based on catabolic energy harvest was higher than the biomass yield from experimental data (YX/cat = 25.9 ± 6.8 mgCODbiomass kJ-1), supporting restricted energy harvest of EAM and indicating a role of not considered energy sinks. This calls for an adjusted growth model for EAM, including, e.g., the microbial electrochemical Peltier heat to improve the understanding and modeling of their energy metabolism. Furthermore, the reported biomass yields are important parameters to design strategies for influencing the interactions between EAM and other microorganisms and allowing more realistic feasibility assessments of MET.

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The development of GaAs based high power side-input photovoltaic converters requires thick (50-100 µm) transparent gradient refraction layers that can be grown by liquid phase epitaxy. Such thick layers can also be used in LED structures. To solve the problem of AlxGa1-xAs conductivity reduction at the x∼40% point a five-component, Al-Ga-As-Sn-Bi system is proposed. The interaction parameters in the liquid phase (αij) in the Al-Ga-As-Sn-Bi system are determined within the framework of a quasi-regular solutions model. For an AlxGa1-xAs solid solution growing from a Ga-melt containing 10 at.% of Bi (as a neutral solvent) and 15 at.% of Sn (as an n-type dopant), liquidus and solidus isotherms for 900 °C are modeled based on the calculated αij. Satisfactory agreement between calculated and experimental data has been obtained. Hall data show that AlGaAs layers grown from Bi-containing melts have n-type conductivity. Doping by tin during growth from mixed Ga-Bi melts makes it possible to increase the electron concentration in the AlGaAs layer.

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Thermodynamic modeling of the Si-P and Si-Fe-P systems was performed using the CALculation of PHAse Diagram (CALPHAD) method based on critical evaluation of available experimental data in the literature. The liquid and solid solutions were described using the Modified Quasichemical Model accounting for the short-range ordering and Compound Energy Formalism considering the crystallographic structure, respectively. In the present study, the phase boundaries for the liquidus and solid Si phases of the Si-P system were reoptimized. Furthermore, the Gibbs energies of the liquid solution, (Fe)3(P,Si)1, (Fe)2(P,Si)1, and (Fe)1(P,Si)1 solid solutions and FeSi4P4 compound were carefully determined to resolve the discrepancies in previously assessed vertical sections, isothermal sections of phase diagrams, and liquid surface projection of the Si-Fe-P system. These thermodynamic data are of great necessity for a sound description of the entire Si-Fe-P system. The optimized model parameters from the present study can be used to predict any unexplored phase diagrams and thermodynamic properties within the Si-Fe-P alloys.

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The petrogenesis of extra-large flake graphite is enigmatic. The Bissett Creek graphite deposit, consisting of flake graphite hosted in upper-amphibolite facies quartzofeldspathic gneisses and rare aluminous gneisses, provides an analogue for graphite exploration. In the Bissett Creek gneisses, graphite is homogeneously distributed and composes 2-10 vol. % of the rocks. Disseminated graphite flakes (~ 1 to 6 mm in size) are interleaved with biotite and are petrologically associated with upper-amphibolite facies metamorphic mineral assemblages. Thermobarometry and phase equilibrium modeling yield peak temperatures of > 760 °C at 0.5-0.9 GPa. Whole-rock samples with abundant graphite yield δ13CVPDB from - 28 to - 14‰. δ34SVCDT values of sulfide-bearing samples vary from 10 to 15‰. Sulfur and carbon isotope values are compatible with a biogenic origin, flake graphite probably formed from metamorphism of in situ organic material. However, the variability of δ13C values from the deposit along with graphite microstructures suggest that carbon-bearing metamorphic fluid (or melt) generated during metamorphism may have remobilized carbon resulting in anomalously large to extra-large flake sizes. This may be a common mechanism globally to explain large graphite flake sizes where graphite formed through in situ metamorphism of organic matter is coarsened due to remobilization of CO2-rich fluids (or melt) during high-temperature metamorphism. Supplementary Information: The online version contains supplementary material available at 10.1007/s00126-022-01145-9.

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Phase equilibria in the In-Pd-Sn system were investigated by a combination of key experiments and thermodynamic modeling. Partial isothermal sections at 500 °C and 800 °C of the In-Pd-Sn system for Pd contents above 66 at.% have been plotted experimentally using scanning electron microscopy with energy-dispersive X-ray spectroscopy (SEM/EDX) and X-ray diffraction (XRD). The solubility of the third component in binary compounds InPd3 and Pd3Sn was determined. The new ternary compound τ1 was found in Pd contents ranging from 20 to 25 at.% and at Sn contents varying from 5 to approximately 17 at.% Sn. This compound crystallizes in an Al3Ti-type tetragonal structure. Isostructural InPd2 and Pd2Sn phases from the In-Pd and Pd-Sn binary compositions form a continuous phase field in the ternary system at both temperatures. The temperatures of the solidus, liquidus, and phase transitions of the alloys along the Pd-In50Sn50 line were measured using DTA/DSC. Thermodynamic calculation of the In-Pd-Sn ternary system is performed using the CALPHAD method using the Thermo-Calc® software. The thermodynamic properties of the disordered fcc and liquid phases were described by the Redlich-Kister-Muggianu model. To describe intermetallic phases, namely, InPd3, Pd3Sn, τ1 and Pd2(InxSn1-x), a two-sublattice models was used. Thermodynamic description of the In-Pd-Sn system obtained in this study is in good agreement both with our results and the published experimental data.