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This study utilized Fe, Co, Ni elemental powders alongside GH3230 pre-alloyed powder as raw materials, employing high-throughput additive manufacturing based on laser powder bed fusion in situ to alloying technology to fabricate the bulk samples library for GH3230 superalloy efficiently. A quantitative identification algorithm for detecting crack and hole defects in additive manufacturing samples was developed. The primary focus was to analyze the composition variations in specimens at varying Fe, Co, and Ni elemental compositions and their impact on crack formation. Experimental results demonstrated that increased laser power improved element distribution uniformity but it proved to be not significantly effective in reducing crack defects. Moreover, augmented Fe and Co alloying content could not eliminate these defects. However, elevated Ni content led to a decrease in the alloy's solidification cracking index and carbide reduction in solidification products. Notably, a significant reduction in cracks was observed when the Ni content of the alloy reached 63 wt.%, and these defects were nearly eliminated at 67 wt.% Ni content.

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Landscape wildfires generate a substantial amount of dissolved black carbon (DBC) annually, yet the molecular nitrogen (N) structures in DBC are poorly understood. Here, we systematically compared the chemodiversity of N-containing molecules among three different DBC samples from rice straw biochar pyrolyzed at 300, 400, and 500 °C, one leached dissolved organic carbon (LDOC) sample from composted rice straw, and one fire-affected soil dissolved organic matter (SDOMFire) sample using Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR MS). N-Containing molecules contributed 20.0%, 36.1%, and 43.7% of total compounds in Combined DBC (pooling together the three DBC), LDOC, and SDOMFire, respectively, and molecules with fewer N atoms had higher proportions (i.e., N1 > N2 > N3). The N-containing molecules in Combined DBC were dominated by polycyclic aromatic (62.2%) and aromatic (14.4%) components, while those in LDOC were dominated by lignin-like (50.4%) and aromatic (30.1%) components. The composition and structures of N-containing molecules in SDOMFire were more similar to those in DBC than in LDOC. As the temperature rose, the proportion of the nitrogenous polycyclic aromatic component in DBC significantly increased with concurrent enhanced oxidation and unsaturation of N. As indicated by density functional theory (DFT)-based thermodynamic calculations, the proportion of aliphatic amide N decreased from 23.2% to 7.9%, whereas that of nitroaromatic N increased from 10.0% to 39.5% as the temperature increased from 300 to 500 °C; alternatively, the proportion of aromatic N in the 5/6 membered ring remained relatively stable (∼31%) and that of aromatic amide N peaked at 400 °C (32.7%). Our work first provides a comprehensive and thorough description of molecular N structures of DBC, which helps to better understand and predict their fate and biogeochemical behavior.

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The micro-sintering method was used to determine the sintering basic characteristics of iron ore with Zn contents from 0 to 4%, the influence mechanism of Zn on sintering basic characteristics of iron ore was clarified by means of thermodynamic analysis and first-principles calculations. The results showed that (1) increasing the ZnO and ZnFe2O4 content increased the lowest assimilation temperature (LAT) but decreased the index of liquid phase fluidity (ILF) of iron ore. The addition of ZnS had no obvious effect on LAT but increased the LIF of iron ore. (2) ZnO and ZnFe2O4 reacted with Fe2O3 and CaO, respectively, during sintering, which inhibited the formation of silico-ferrite of calcium and aluminum (SFCA). The addition of ZnS accelerated the decomposition of Fe2O3 in the N2 atmosphere; however, the high decomposition temperature limited the oxidation of ZnS, so the presence of ZnS had a slight inhibitory effect on the formation of SFCA. (3) The Zn concentrated in hematite or silicate and less distributed in SFCA and magnetite in the form of solid solution; meanwhile, the microhardness of the mineral phase decreased with the increase in Zn-containing solid solution content. As the adsorption of Zn on the SFCA crystal surface was more stable, the microhardness of SFCA decreased more. The decrease in microhardness and content of the SFCA bonding phase resulted in a decrease in the compressive strength of the sinter.

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This correspondence critically examines and rectifies modeling deficiencies identified in a recent article published in this journal. Our analysis covers a range of models and issues, including the Temkin isotherm, the Flory-Huggins isotherm, the pseudo-first-order kinetic model, the pseudo-second-order kinetic model, the intraparticle diffusion model, the Elovich kinetic model, and the computation of thermodynamic parameters. The elucidation and correction of these modeling issues contribute to a more accurate and reliable understanding of the studied phenomena, thereby enhancing the scientific rigor of the subject paper.

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Given the high toxicity of arsenic (As) and the strategic importance of antimony (Sb), the separation of As and Sb has become a pivotal concern in the disposal of arsenic­antimony flue dust and other arsenic­antimony hazardous wastes. In this study, we propose a controlled roasting process employing anthracite and sulfuric acid additives to efficiently separate As and Sb at relatively low temperatures. Thermodynamic calculations revealed that the interactive reactions between arsenic and antimony oxides in conventional pyrometallurgical processes were the primary hindrance to their effective separation. However, the synergistic effect of anthracite and sulfuric acid not only disrupted the interactive reactions but also promoted the high-efficiency volatilization of As at low temperatures, thereby creating favorable conditions for the separation of As and Sb. Furthermore, a series of comparative experiments and comprehensive analyses regarding the evolution of phase composition, valence state, and morphology were conducted, revealing the underlying mechanisms of the effects of temperature and carbon addition. Through optimization, 91.24 % of As was successfully volatilized, while the volatilization efficiency of Sb was significantly reduced to 9.43 % under optimal conditions, involving a roasting temperature of 400 °C, anthracite addition of 1.6 %, sulfuric acid dosage of 0.135 mL/g, and a roasting duration of 3 h.

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Quinones and products of their redox reactions (hydroquinones and semiquinones) have been suggested as important players in the reductive dehalogenation of organohalogens mediated by natural and pyrogenic organic matter, although based on limited direct evidence. This study focused on the reductive dehalogenation of a model organohalogen (triclosan) by 1,4-benzohydroquinone (H2Q). In the presence of H2Q only, degradation of triclosan does not occur within the experimental period (up to 288 h); however, it takes place in the presence of H2Q and FeCl3 under anoxic conditions at pH 5 and 7 (above the pKa of SQ = 4.1) only to be halted in the presence of dissolved oxygen. Kinetic simulation and thermodynamic calculations indicated that benzosemiquinone (SQ-) is responsible for the reductive degradation of triclosan, with the fitted rate constant for the reaction between SQ- and triclosan being 317 M-2 h-1. The critical role of semiquinones in reductive dehalogenation can be relevant to a wide range of quinones in natural and engineering systems based on the reported oxidation-reduction potentials of quinones/semiquinones and semiquinones/hydroquinones and supported by experiments with additional model hydroquinones.

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The present study comprises an investigation involving thermodynamic analysis, microstructural characterisation, and a comparative examination of the solidification sequence in two different aluminium alloys: EN AW 6026 and EN AW 1370. These alloys were modified through the addition of pure indium and a master alloy consisting of indium and bismuth. The aim of this experiment was to evaluate the potential suitability of indium, either alone or in combination with bismuth, as a substitute for toxic lead in free-machining aluminium alloys. Thermodynamic analysis was carried out using Thermo-Calc TCAL-6 software, supplemented by differential scanning calorimetry (DSC) experiments. The microstructure of these modified alloys was characterised using SEM-EDS analysis. The results provide valuable insights into the formation of different phases and eutectics within the alloys studied. The results represent an important contribution to the development of innovative, lead-free aluminium alloys suitable for machining processes, especially for use in automatic CNC cutting machines. One of the most important findings of this research is the promising suitability of indium as a viable alternative to lead. This potential stems from indium's ability to avoid interactions with other alloying elements and its tendency to solidify as homogeneously distributed particles with a low melting point. In contrast, the addition of bismuth does not improve the machinability of magnesium-containing aluminium alloys. This is primarily due to their interaction, which leads to the formation of the Mg3Bi2 phase, which solidifies as a eutectic with a high melting point. Consequently, the presence of bismuth appears to have a detrimental effect on the machining properties of the alloy when magnesium is present in the composition.

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In this work, the solidification microstructure and phase transitions of Dy-Tb-Fe alloy samples were studied by using scanning electron microscopy with energy dispersive spectroscopy (SEM-EDS), X-ray diffraction (XRD) and differential thermal analysis (DTA). No stable ternary compound was detected in the present experiments. The phase transformation temperatures of eight Dy-Tb-Fe alloy samples were measured. Based on the experimental results determined in this work and reported in the literature, the phase equilibria of the Dy-Tb-Fe system was calculated using the CALPHAD method. The calculated vertical sections are consistent with the experimental results determined in this work and reported in the literature. Furthermore, in combination with the experimental solidification microstructure, the solidification behavior of Dy-Tb-Fe alloy samples was analyzed through the thermodynamic calculation with the Gulliver-Scheil non-equilibrium model. The simulated results agree well with the experimental results. This indicates that the reasonable thermodynamic parameters of the Dy-Tb-Fe system were finally obtained.

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To elucidate the behavior of fluoride evaporation in an electroslag remelting process, the non-isothermal evaporation of the low-fluoride CaF2-CaO-Al2O3-MgO-TiO2-(Na2O-K2O) slag is studied using thermogravimetric analysis. The evaporation law of the melted slag is further verified using thermodynamic calculations. Fourier transformation infrared (FTIR) spectroscopy is used to evaluate the change in slag structure. It is discovered that the principal evaporating substances are CaF2, KF, and NaF, while the evaporation of MgF2, AlF3, and AlOF is less. KF evaporates absolutely in the early stage of the reaction, and CaF2 evaporates in a large proportion during the late reaction period. At 1500 °C, the order of vapor pressure is KF > CaF2. When K2O and Na2O are added to the residue sample at the same time, the evaporation ability of KF is stronger than that of CaF2 and NaF. As the K2O content increases from 0 to 8.3 wt%, evaporation increases from 0.76% to 1.21%. The evaporation rates of samples containing more K2O and those containing more Na2O are 1.48% and 1.32%, respectively. Under the same conditions, K2O has a greater effect on evaporation than Na2O. FTIR results show that the addition of K2O depolymerizes the network structure and that K2O can depolymerize the network structure better than Na2O.

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The herbicide propanil and its major metabolite 3,4-dichloroaniline (3,4-DCA) are difficult to biodegrade and pose great health and environmental risks. However, studies on the sole or synergistic mineralization of propanil by pure cultured strains are limited. A two-strain consortium (Comamonas sp. SWP-3 and Alicycliphilus sp. PH-34), obtained from a swep-mineralizing enrichment culture that can synergistically mineralize propanil, has been previously reported. Here, another propanil degradation strain, Bosea sp. P5, was successfully isolated from the same enrichment culture. A novel amidase, PsaA, responsible for initial propanil degradation, was identified from strain P5. PsaA shared low sequence identity (24.0-39.7 %) with other biochemically characterized amidases. PsaA exhibited optimal activity at 30 °C and pH 7.5 and had kcat and Km values of 5.7 s-1 and 125 µM, respectively. PsaA could convert the herbicide propanil to 3,4-DCA but exhibited no activity toward other herbicide structural analogs. This catalytic specificity was explained by using propanil and swep as substrates and then analyzed by molecular docking, molecular dynamics simulation and thermodynamic calculations, which revealed that Tyr138 is the key residue that affects the substrate spectrum of PsaA. This is the first propanil amidase with a narrow substrate spectrum identified, providing new insights into the catalytic mechanism of amidase in propanil hydrolysis.

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Steel casing pipes used in the construction of deep oil wells usually require both high strength and corrosion-resistant behavior. Due to the exploration of deep H2S-bearing oil reservoirs, sulfide stress cracking (SSC) is becoming an increasingly serious concern for casing steel. The nonmetallic inclusions in the steel are among the key reasons for its service failure. The rare earth element Ce can be used to modify the inclusions in casing steel and improve its SSC resistance. Here, taking C110 grade casing steel (the highest class currently in service) as the investigated object, the modification behavior of Ce inclusions in the steel and the effect of the addition of Ce in varying amounts (0.01, 0.024, and 0.042 wt.%) on the modified products were studied through high-temperature tube furnace experiments and thermodynamic calculations. The results showed that Ce had an obvious modification effect on the CaO·Al2O3 inclusions in casing steel, and the diffusion of dissolved Ce in the steel was the limiting step of the modification reaction. With the extension of reaction time, the sequence describing the modification of inclusions in the steel was determined as follows: CaO·Al2O3 → CeAlO3 → Ce2O3/Ce2O2S. The final stable product after modification depended on the amount of Ce added. With 0.01 wt.% Ce, the stable phase in molten steel was Ce2O3; on the other hand, upon adding ≥0.024 wt.% Ce, the stable phase became Ce2O2S. In addition, the thermodynamic stability of Ce2O3 decreased, and it was transformed into CeAlO3, Ce2O2S, Ce2S3, and CeS during solidification. On the basis of our results and the considerations for smooth casting, the addition of a proper amount of a rare earth element is suggested for industrial trials, following the achievement of a significant and surprising improvement in the qualified rate of SSC resistance for the final steel products. The relevant mechanism is also analyzed.

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The effects of La and Y on the microstructure and mechanical properties of cast Al-Si-Cu alloys were investigated by X-ray diffractometer (XRD), optical microscope (OM), and scanning electron microscope (SEM). The results indicated that the addition of La and Y had a great effect on the refinement of α-Al grains, the modification of eutectic Si phase, and the reduction of ß-Al5FeSi length in Al-Si-Cu alloys. The A380 + 0.6 wt.% La/Y alloy exhibited the best microstructure and mechanical properties. The UTS and EI of the A380 + 0.6 wt.% La/Y alloy were 215.3 MPa and 5.1%, which were 22.9% and 37.8% higher than those of the matrix alloy, respectively. In addition, neither Al11La3 nor Al3Y generated by the addition of La and Y could not serve as the nucleation core of α-Al grains, so the grain refinement of α-Al originated from the growth limitation and constitutional supercooling. Since La and Y promote twinning generation and constitutional supercooling, the eutectic Si phase also changed from stripe-like to short fibrous or even granular and was significantly refined. Furthermore, thermodynamic calculations indicated that the Al11La3 phase was formed first and the Al3Y phase was generated on the Al11La3 phase.

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This comment discussed the calculation of thermodynamic parameters about the paper published in Journal of Contaminant Hydrology 243 (2021) 103906. Despite the paper's novelty and innovation, the distribution constant (Kd) with a dimension of L/mg is not the standard equilibrium constant (Ko), therefore, it cannot be used to calculate the thermodynamic parameters. By analyzing the incorrect results and providing the reasonable method for calculating the thermodynamic parameters，this comment is helpful to understand the calculation principle of thermodynamic parameters by the distribution constant and avoid the misuse of incorrect formulas.

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BACKGROUND: Parkinson's disease (PD) is one of the most prominent neurodegenerative diseases hence the continual search for viable and effective treatment options. The pathogeny of PD is driven by many key proteins among which is the recently identified Leucine-rich repeated kinase 2 (LRRK2). Going forward, the onus lies on identifying small-molecule inhibitors that can halt its pathogenic involvement, and, importantly, possess the capacity to cross the blood-brain barrier (BBB). Although several compounds have been identified over the past decade for their potencies, a major limitation remains the inability of the majority to cross the blood-brain barrier (BBB). A novel series of benzothiazole-based compounds with varying LRRK2 inhibitory activities were recently synthesized, with one compound 14 (CPD14) that notably inhibited LRRK2 and promoted neuronal progenitor proliferation. METHODS: Here, we implemented molecular modelling and computational simulation methods to characterize CPD14 inhibitory mechanisms and dynamics against LRRK2. More so, we employed pharmacokinetic parameters to evaluate the biological activity and CNS-suitability of CPD14. RESULTS: Molecular dynamics evaluation revealed that CPD14 elicited disruptive effects on the secondary structure of LRRK2, including its catalytic kinase domain. Interaction analyses at the binding site further revealed crucial residues for the affinity binding and stability of CPD14, further supported by a highly favorable binding energy (ΔG). Pharmacokinetic predictions revealed the CNS-suitability of CPD14 based on its adherence to Lipinski's rule of 5 for neurogenic compounds. Also, CPD14 exhibited inhibitory tendencies against transcription proteins such as signal transducer and activation transcription (STAT) protein and STAT3; complementary mechanisms that could account for its in vitro potency. CONCLUSION: These findings, taken together, will aid the pharmacological and pharmacokinetic optimization of novel LRRK2 inhibitors for the treatment of PD.

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The thermodynamic parameters are usually used to analyze the spontaneity, thermal and random change of the adsorption process, therefore, it is important to obtain these parameters accurately. Recently, Saeed et al. (2022) published a high academic paper to reveal the adsorption properties and mechanism of dyes onto the chitosan composite of the iron metal-organic framework (CS/MOF-235). However, the thermodynamic parameters of ΔG and ΔS need to be corrected because their results affected the analyzed conclusions. In the present study, the thermodynamic parameters were recalculated by using the correct method through the Langmuir isotherm model. The recalculated thermodynamic parameters indicated that the change in free energy (ΔG) for the removal of methylene blue (MB) and methyl orange (MO) onto CS/MOF-235 is negative but not positive, meaning that the adsorption of dyes (MB and MO) is spontaneous but not non-spontaneous. The change in entropy (ΔS) is positive but not negative, implying that the randomness increases but not decreases during the adsorption process. The enthalpy (ΔH) maintained negative value and the entropy (ΔS) obtained positive value indicate that both of them are the driving forces of the adsorption.

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This work is about the study of the correlation of pore formation in welded joints of Al-MG-LI alloy with zirconium additives with the state of the base metal, thermal vacuum treatment, and welding technologies MIG and EBW. Metallographic analysis has been carried out, the phase composition of the alloy and weld metal has been investigated, and thermal cycles of welding have been calculated, allowing to estimate the residence time of metal in the alloying zone and weld metal in the liquid state. The nature of the allocation of strengthening fine-dispersed phases in the welded joints of the alloy has been determined. The regularity and character of pore formation in welded joints depending on the applicable thermal vacuum treatment (TVT) and welding technology have been revealed. It was established that TVT with subsequent hardening and aging has no effect on the phase composition of the alloy. However, this type of treatment contributes to the formation of a more homogeneous and uniform nature of the separation of fine-dispersed strengthening phases. It was revealed that the MIG technology (metal with and without TVT) is characterized by a large length of the fusion zone, the high residence time of metal in the fusion zone and weld metal in the liquid state, and the formation of pores. Phase formation in the temperature range of the beginning and end of the alloy crystallization occurs not only in the weld at the final stage of crystallization but also in the fusion zone, which may induce pore formation, whereas EBW welding shows the opposite trend and no pores. It was found that EBW technology prevents pore formation and makes it possible to obtain welded joints of 1420 Al alloys of the required quality.

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We evaluated mercury (Hg) behavior in a full-scale sewage sludge torrefaction plant with a capacity of 150 wet tons/day, which operates under a nitrogen atmosphere at a temperature range of 250-350 °C. Thermodynamic calculations and monitoring results show that elemental Hg (Hg0) was the dominant species in both the pyrolysis gas during the torrefaction stage and in the flue gas from downstream air pollution control devices. A wet scrubber (WS) effectively removed oxidized Hg from the flue gas and moved Hg to wastewater, and an electrostatic precipitator (ESP) removed significant particulate-bound Hg but showed a limited capacity for overall Hg removal. Hg bound to total suspended solids had a much higher concentration than that of dissolved Hg in wastewater. Total suspended solid removal from wastewater is therefore recommended to reduce Hg discharge. Existing air pollution control devices, which consist of a cyclone, WS, and ESP, are not sufficient for Hg removal due to the poor Hg0 removal performance of the WS and ESP; a further Hg0 removal unit is necessary. A commercial packed tower with sorbent polymer catalyst composite material was effective in removing Hg (83.3%) during sludge torrefaction.

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Secondary aluminum dross is a byproduct of the electrolytic aluminum industry, whose main components are Al2O3, AlN and Na3AlF6. Secondary aluminum dross is a type of hazardous waste, with a tremendous yield every year. Realizing the harmless treatment or resource utilization of secondary aluminum dross has important economic and social benefits. In the present research, the process of preparing premelted calcium aluminate slag used for molten steel refining from secondary aluminum dross was studied in detail. Firstly, the chemical composition and phase component of secondary aluminum dross were analyzed systematically. Then, according to phase diagram analysis and melting point measurement, the appropriate mixing ratio of CaO and secondary aluminum dross and the appropriate calcination temperature were determined. On this basis, an experiment of premelted calcium aluminate slag preparation was carried out in a tubular resistance furnace. The phase component and micromorphology of the premelted slag were analyzed by XRD and SEM. The results show that the main component of the premelted calcium aluminate slag is 11CaO·7Al2O3·CaF2 phase with a low melting point. The original Na3AlF6 phase, which is the cause of leachable fluoride in secondary aluminum dross, disappears totally, and there is no water-soluble fluoride detected in the leaching toxicity detection. The research indicates that the process of preparing premelted calcium slag from secondary aluminum dross is feasible, which provides a helpful reference for the resource utilization of secondary aluminum dross.

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Alumina-titanium diboride (Al2O3-TiB2) composite powders were synthesised via aluminothermic reduction of TiO2 and B2O3, mediated by a molten chloride salt (NaCl, KCl, or MgCl2). The effects of salt type, initial batch composition, and firing temperature/time on the phase formation and overall reaction extent were examined. Based on the results and equilibrium thermodynamic calculations, the mechanisms underpinning the reaction/synthesis processes were clarified. Given their evaporation losses at test temperatures, appropriately excessive amounts of Al and B2O3 are needed to complete the synthesis reaction. Following this, phase-pure Al2O3-TiB2 composite powders composed of 0.3-0.6 µm Al2O3 and 30-60 nm TiB2 particles were successfully fabricated in NaCl after 5 h at 1050 °C. By increasing the firing temperature to 1150 °C, the time required to complete the synthesis reaction could be reduced to 4 h, although the sizes of Al2O3 and TiB2 particles in the resultant phase pure composite powder increased slightly to 1-2 µm and 100-200 nm, respectively.

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Mg-containing high-silicon aluminum alloy is a heat-treatable aluminum alloy that is now widely used in the aerospace and automotive industries because of its high specific strength, high wear resistance and corrosion resistance, low thermal expansion coefficient, and low cost. More attention has been paid to optimizing the microstructure to increase the performance of this type of aluminum alloy. In the present work, the solidification processes of Mg-free and Mg-containing (0.33-1.32%) Al-8Si alloys were analyzed by the experimental results combined with the thermodynamic calculation. The results showed that α-Al, Si, and Al5FeSi were in the Mg-free Al-8Si alloy ingots, while the Al5FeSi phases in alloys with Mg additions were transformed into π phases (Al8Mg3FeSi6) by the reaction L+Al5FeSi→α-Al+Si+Al8Mg3FeSi6. There was a binary eutectic reaction of L→α-Al+Al5FeSi when the Mg content exceeded 0.51% and the Fe content was higher than 0.17%. With the increase of Mg content, the volume of Mg2Si was gradually increased while the divorced eutectic phenomenon of the quaternary eutectic structure (α-Al+Si+Mg2Si+Al8Mg3FeSi6) was weakened and the eutectic structure was significantly refined.