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We evaluate tropical cyclones (TCs) in a set of thermodynamic global warming (TGW) simulations over the continental United States (CONUS). A 12 km simulation forced by ERA5 provides a 40-year historical (1980–2019) control. Four complimentary future scenarios are generated using thermodynamic deltas applied to lateral boundary, interior, and surface forcing. We curate a data set of 4,498 6-hourly TC snapshots in the control and find a corresponding “twin” in each counterfactual, permitting a paired comparison. Warming results in an increase in mean dynamical TC intensity and moisture-related quantities, with the latter being more pronounced. TC inner cores contract slightly but outer storm size remains unchanged. The frequency with which TCs become more intense is only moderately consistent, with snapshots having increased hazards ranging from 50% to 80% depending on warming level. The fractions of TCs undergoing rapid intensification and weakening both increase across all warming simulations, suggesting elevated short-term intensity variability.

Nitrogen doped lutetium hydride has drawn global attention in the pursuit of room-temperature superconductivity near ambient pressure and temperature. However, variable synthesis techniques and uncertainty surrounding nitrogen concentration have contributed to extensive debate within the scientific community about this material and its properties. We used a solid-state approach to synthesize nitrogen doped lutetium hydride at high pressure and temperature (HPT) and analyzed the residual starting materials to determine its nitrogen content. High temperature oxide melt solution calorimetry determined the formation enthalpy of LuH1.96N0.02 (LHN) from LuH2 and LuN to be -28.4 ± 11.4 kJ/mol. Magnetic measurements indicated diamagnetism which increased with nitrogen content. Ambient pressure conductivity measurements observed metallic behavior from 5 to 350 K, and the constant and parabolic magnetoresistance changed with increasing temperature. High pressure conductivity measurements revealed that LHN does not exhibit superconductivity up to 26.6 GPa. We compressed LHN in a diamond anvil cell to 13.7 GPa and measured the Raman signal at each step, with no evidence of any phase transition. Despite the absence of superconductivity, a color change from blue to purple to red was observed with increasing pressure. Thus, our findings confirm the thermodynamic stability of LHN, do not support superconductivity, and provide insights into the origins of its diamagnetism.

[Display omitted] • Eh-pH diagram of K-S-Fe-H 2 O system is established to analyze the iron removal. • Controlling high potential and a certain pH value are good for jarosite process. • Efficient and selective iron removal from acid solution has been achieved. • Regular ellipsoidal particles of jarosite with even particle size are obtained. • The crystallization mechanism and kinetics of jarosite formation are analyzed. Aerospace magnetic material scraps are abundant in cobalt and nickel. Sulfuric acid leaching process is an efficient method for extracting them. But it is a non-selective process, a significant amount of iron dissolves in the solution. This study focuses on the selective removal of iron from this solution using the jarosite process. E h -pH diagram of K-S-Fe-H 2 O system was established. Based on thermodynamic analysis, H 2 O 2 is used to oxidize Fe2+ into Fe3+, achieving efficient and selective removal of iron from the solution containing cobalt and nickel. The optimal conditions are as follows: temperature 95°C, K 2 SO 4 dosage coefficient 1.5, seed dosage 10 g/L, time 90 min, pH 1.76, and endpoint pH controlled at approximately 3. Under these conditions, the iron removal efficiency is above 99%, while the loss ratios of cobalt and nickel are below 2%. The product is characterized by XRD and SEM-EDS. Results indicate that the product is jarosite ((K,H 3 O)Fe 3 (SO 4) 2 (OH) 6), exhibiting an ellipsoid structure with the mean particle size in the range of 0.2–5.0 μm. Temperature, pH value and seed dosage significantly affect reaction rate, particle size and crystallinity, and K 2 SO 4 dosage mainly affects reaction rate and the morphology of jarosite. The jarosite crystallization kinetics can be described by the Avrami equation, with an Avrami index (n) of approximately 2.5 and the apparent activation energy of 42.68 kJ/mol. [ABSTRACT FROM AUTHOR]

Klebsiella oxytoca JCM 1665 was subjected to extracellular rhodanese production using a submerged fermentation technique. The organism was further engineered for higher cyanide tolerance and rhodanese yield using ethylmethanesulfonate as a mutagen. Mutagenesis resulted in an improved mutant with high cyanide tolerance (100 mM) and rhodanese yield (26.7 ± 0.67 U/mL). This yield was 4.34-fold higher than the wild strain (6.15 ± 0.65 U/mL). At temperatures ranging from 30 to 80 °C, the first-order thermal denaturation constant (Kd) for free enzyme increases from 0.00818 to 0.0333 min−1 while the immobilized enzyme increases from 0.003 to 0.0204 min−1. The equivalent half-life reduces from 99 to 21 minutes and 231 to 35 minutes, respectively. Residual activity tests were used to assess the thermodynamic parameters for both enzyme preparations. For the free enzyme, the parameters obtained were enthalpy (29.40 to 29.06 kJ.mol−1), entropy (−194.24 to −197.50 J.mol−1K−1) and Gibbs free energy (90.20 to 98.80 kJ.mol-1). In addition, for immobilized rhodanese, we obtained enthalpy (40.40 to 40.07 kJ.mol−1), entropy (−164.21 to − 165.20 J.mol−1K−1) and Gibbs free energy (91.80 to 98.40 kJ.mol−1. Regarding its operational stability, the enzyme was able to maintain 63% of its activity after being used for five cycles. Immobilized K. oxytoca rhodanese showed a marked resistance to heat inactivation compared to free enzyme forms; making it of utmost significance in many biotechnological applications. [ABSTRACT FROM AUTHOR]

In multiple physical fields, the mutual influence among these fields can significantly impact material elastoplasticity. This paper proposes a thermodynamic-based constitutive model that incorporates the mutual influence of multiple physical fields. Rather than treating physical field characteristics as adjustable "parameters" affecting material coefficients, the proposed model employs a thermodynamic dissipation potential derived from the Onsager reciprocity relations, accounting for thermodynamic forces coupling. This dissipation potential ensures that the thermodynamic flow in the stress field is influenced by both stress field and other physical fields thermodynamic forces, which describes the plastic flow under multiple physical fields, while preserving thermodynamic duality. The paper begins with the formulation of a generalized thermodynamic model applicable to diverse materials and types of coupled fields, which is then degraded to a specific model for AA5182-O AlMg alloy under the influence of temperature and strain rate fields coupling. Given the universal applicability of the generalized model, such degradation provides a structured approach framework for developing thermodynamics-based constitutive models. For different materials encountered in practical engineering, new thermodynamic forces can be introduced to describe their unique mechanical properties while preserving the overarching thermodynamics-based model framework, thereby facilitating model scalability. The paper concludes with a validation example, showing that within the Portevin-Le Chatelie (PLC) regime, the plastic flow stress of AA5182-O AlMg alloy decreases with increasing strain rate at low temperatures but increases at high temperatures. The accurate simulation of these distinct strain rate effects crucially relies on integrating the mutual influence of temperature field and strain rate field. [ABSTRACT FROM AUTHOR]

Herein, DFT studies were carried out of a novel Phenothiazine-based Fluorescent Probe (PFP) for its physio-chemical and thermodynamic properties. Various aspects were investigated including optimized geometry, frontier molecular orbitals, molecular electrostatic potential, density of states, UV-Vis emission spectra and reactivity parameters. DFT studies reveal that molecular modeling, including the optimization of molecular structures like PFP, is crucial for understanding complex molecules and their characteristics. The energy difference (∆E) between the Highest Occupied Molecular Orbital (HOMO) and Lowest Unoccupied Molecular Orbital (LUMO) was determined to be 4.48 eV. MEP maps indicate the nitrogen and sulfur atoms in the thiazine ring appear red, indicating high electron density. Similarly, the benzene rings appear blue thereby indicating lower electron density. The DOS spectrum confirmed the HOMO-LUMO gap and provided insights into the availability of electronic states at specific energy levels. High DOS intensity indicated many accessible states, while zero intensity indicated none. Time-Dependent Density Functional Theory (TD-DFT) calculations predicted the absorption maximum at 365 nm and emission spectra for PFP, with a calculated maximum emission at 656 nm. Coordination with water shifts the emission to 690 nm, showing a redshift of 44 nm. Moreover, the theoretically calculated maximum emission of probe PFP was determined to be λem = 656 nm, whereas maximum emission spectra of probe PFP with water coordination is calculated as λem = 690 nm which is red shifted 44 nm. These theoretically calculated values significantly deviate from experimental value. This deviation occured because the absorption and emission spectra recorded in solvents of different polarity result in different wavenumbers and intensities. [ABSTRACT FROM AUTHOR]

The use of mixed microalgae offers an effective solution for the management of contamination risks in cultivation while enhancing economic viability. In this study, mixed microalgae were used for the first time for the removal of copper (Cu) and nickel (Ni) from aqueous solutions. The characteristics of the adsorbents were examined thoroughly, and the adsorption process was assessed using isotherms, kinetics, and thermodynamics. Particle size, concentration, contact time, temperature, and pH were among the variables assessed. The findings demonstrated that, at an initial concentration of 100 mg L–1 and a pH of 6, the maximum adsorption of Cu with a particle size of 1 mm (90.20%) took place in 60 min. The highest adsorption rate (78.25%) was found for Ni. Microalgae performed best over 180 min at room temperature and at pH values that promoted metal dissolution. The removal percentages of wet and dried microalgae were comparable, and the wet adsorbent was more economical. It was feasible to remove both metals at the same time. Up to three cycles of adsorbent reuse were possible, with sodium hydroxide treatment offering superior removal to hydrochloric acid. Thermodynamic analysis demonstrated that this process, which results in a disordered state, is exothermic and spontaneous. [ABSTRACT FROM AUTHOR]

Hydrogen metallurgy technology reduces the energy consumption and CO 2 emissions of the ironmaking systems. With the development and promotion of hydrogen metallurgy technology, the reducing gases have affected the refractory materials of metallurgical equipment, placing new demands on the refractories. Si 3 N 4 –SiC ceramic is a type of refractory material with a wide range of applications in blast furnace linings, aluminium reduction cell linings and ceramic kiln furniture, etc. In this study, Si 3 N 4 –SiC ceramic samples were used to conduct gas corrosion experiments for 6 h at different reducing atmospheres (H 2 , CO and 50 vol%H 2 -50 vol%CO) and temperatures (600, 800, 1000 and 1200 °C). The corrosion mechanism was mainly assessed via thermodynamic calculations and analyses of the change in mass, changes in the phase composition and micro-morphological evolution. The results indicated that the reducing gas penetrated the interior of the material and underwent a series of chemical reactions with the sample. Solid products accumulated on the surface of the sample and the gaseous products were released from the surface of the sample. The Si 3 N 4 –SiC ceramic was stable in pure H 2 atmosphere, and a solid product film was generated on the surface in pure CO atmosphere. However, under the mixed H 2 –CO atmosphere, the reduction of the solid product, SiO 2 , by H 2 formed gaseous products, which were released from the sample and degraded the solid film, increasing sample corrosion. This study aims to provide a basis for the selection of refractories for different hydrogen metallurgy technologies and to improve the lifetime and operational efficiency of high-temperature equipment for hydrogen metallurgy. [ABSTRACT FROM AUTHOR]

Solid oxide fuel cells (SOFCs) play a critical role as a key technological component in the utilization of hydrogen energy. Extensive research has been conducted on pressurized SOFC hybrid systems, focusing on performance enhancement and novel system configurations, etc. However, the planar SOFC suitable for commercial application exists limitations that confine its operation solely to atmospheric pressure. Moreover, SOFC exhaust contained considerable potential for energy recovery. In light of these limitations, two hybrid power generation systems of SOFC and GT have been proposed: direct and indirect utilization of SOFC cycle exhaust. Parameter and exergy analysis has been conducted to investigate the characteristic of SOFC-GT system. Multi-objective optimization is performed by setting exergy efficiency and output power as objective. The results reveal that the combustion process contributes significantly to system losses, with exergy efficiency reaching a maximum of 49.48% and 41.61%, respectively. Additionally, the system's maximum output power reaches 92 kW. Notably, the indirect SOFC-GT system demonstrates an 8% increase in exergy efficiency compared to the direct SOFC-GT system at the same output power. To improve the overall system fire efficiency, it is recommended to develop planar SOFCs suitable for high pressure and slow down the reaction process inside the combustion chamber. • Two atmospheric pressure SOFC-GT systems are studied comparatively. • SOFC-IDGT configuration exhibits superior thermodynamic performance. • Multi-objective optimization is performed for this SOFC-GT system. [ABSTRACT FROM AUTHOR]

In this article, we explore the sorption behavior of Zr(IV) ions by lithium titanate (LiTi), magnesium titanate (MgTi), and lithium magnesium titanate (LiMgTi) sorbents. These sorbents, fabricated using the precipitation method, were used for the Zr(IV) sorption from aqueous solutions. We employed various analytical tools, including XRD, FT-IR, BET, SEM, and EDX, to examine the prepared sorbents' structure, morphology, and functional groups. We also studied the effect of pH, time, initial metal concentrations, temperature, and interfering species on sorption. The kinetic data obey pseudo-first-order. Many isotherm models were utilised to investigate equilibrium data. The results of thermodynamic functions show an endothermic and spontaneous sorption process. Finally, the influence of the interfering species reveals that as the concentration of CaCl2, MgCl2, and NaCl increases, the Zr(IV) adsorption rate decreases. The investigation demonstrated that LiMgTi is suitable for retaining Zr(IV) from aqueous solutions and could purify effluent polluted with Zr(IV) ions. [ABSTRACT FROM AUTHOR]

Recently, there has been a suggestion that Cu2BaSnS4 could be a promising candidate for a photovoltaic absorber with a wide band gap. The study primarily examined the structural, along with the mechanical and thermodynamic characteristics of Cu2BaSnS4. In addition, a study was performed to examine the presentation and representation of three-dimensional (3D) characteristics related to linear compressibility, shear modulus, and Young's modulus. The investigation into thermodynamic characteristics was calculated and analyzed. [ABSTRACT FROM AUTHOR]

The esterification of 1-methoxy-2-propanol (PM) and acetic acid (AA) is an important reaction for the production of 1-methoxy-2-propyl acetate (PMA). Herein, we used the macroporous ion-exchange resin Amberlyst-35 as a catalyst to explore the effects of reaction conditions on the reaction rate and equilibrium yield of PMA. Under the optimized conditions of a reaction temperature of 353 K, using the initial reactant PM/AA with a molar ratio of 1:3, and a catalyst loading of 10 wt%, the PMA equilibrium yield reached 78%, which is the highest equilibrium yield so far. The reaction equilibrium constants and activity coefficients were estimated to obtain reaction thermodynamic properties, indicating the exothermicity of the reaction. Furthermore, pseudo-homogeneous (PH), Eley–Rideal (ER), and Langmuir–Hinshelwood–Hougen–Watson (LHHW) kinetic models were fitted based on experimental reaction kinetic data. The results demonstrate that the LHHW model is the most consistent with experimental data, indicating a surface reaction-controlled process and exhibiting an apparent activation energy of 62.0 ± 0.2 kJ/mol. This work represents a valuable example of calculating reaction thermodynamics and kinetics, which are particularly essential for promising industrial reactor designs. [ABSTRACT FROM AUTHOR]

Regeneration can effectively restore the adsorption capacity of adsorbents, enabling sustainable adsorption–desorption–adsorption cycles to be maintained. The regeneration of waste adsorbents has been extensively documented. However, there is few research on the adsorption properties and the mechanism after regeneration. The regeneration of aluminum-based phosphorus-inactivation agent (Al-PIA) and recovery of phosphate from Al-PIA were achieved in the previous study. Therefore, this study determined the mechanism and effects of Al-PIA recycling on phosphate removal, following regeneration for 30 min using 0.75 mol/L hydrochloric acid. Results show that the rate of adsorption by regenerated aluminum-based phosphorus-inactivation agent (Re-Al-PIA) was faster within the first 15 h, reaching equilibrium at around 50 h, with the rate-determining step being intraparticle diffusion. The adsorption saturation concentration of Re-Al-PIA was 6.92 mg/g, with phosphate adsorption occurring via a spontaneous, heat-absorbing, and chaotic process. Regeneration restored the phosphate removal capacity of Al-PIA. Al-PIA maintained its initial phosphate adsorption capacity after three cycles. The phosphate removal mechanisms of Re-Al-PIA were physical adsorption, electrostatic adsorption, surface precipitation, and ligand exchange. Regeneration provided favorable physical conditions for phosphate adsorption, enhancing the electrostatic adsorption capacity of the material while also restoring surface precipitation and ligand exchange for phosphate removal. These results can provide theoretical basis and technical support for the practical application of Al-PIA regeneration and a reference method for regeneration of the other phosphate removal materials. [ABSTRACT FROM AUTHOR]

The current study aims to develop a new adsorbent material using oak crown and explore its effectiveness in removing I2 ions through a series of batch experiments. ACOW was characterised by zero charge (pHpzc) and FTIR spectroscopy. The impact of the initial I2 concentration (20-100 mg/L), temperature (25-55 °C), pH (2-14), adsorbent dosage (2-10 g/L), Stirring speed (100-900 rpm), particle size (100-2000μm) and contact time (0-30 min) on I2 adsorption was examined. The adsorption kinetic obeys the pseudo-second order model with a determination coefficient (R2) equal to 0.999. Adsorption follows the Langmuir equation well, with the best fit to the experimental data at equilibrium. A qmax value (= 103.606 mg/g) at 25°C and 120.773 mg/g at 55°C were eliminated under the optimised conditions, indicating homogeneous adsorption on the surface of the adsorbent. The thermodynamic parameters gave a negative free energy ΔGo (-3.445 to -5.629 kJ/mol), a positive enthalpy ΔHo (18.406 kJ/mol) and an activation energy Ea (= 22.599 kJ/mol), thus confirming the spontaneous and endothermic nature of adsorption of iodine on ACOW. The positive entropy ΔSo (0.0733 kJ/mol K) show increased randomness of the solid-liquid interface during the adsorption. [ABSTRACT FROM AUTHOR]

This work comprehensively studies the electronic, structural, optical, thermodynamic and thermoelectric properties of the Co2CrBi Heusler compound for both ferromagnetic and antiferromagnetic phases. The calculation is based on the Full-potential Linearized Augmented Plane-Wave (FP-LAPW) method by using the "WIEN2k" code, with the Generalized Gradient Approximation (PBE-GGA) for the exchange–correlation potential. The calculations reveal that Co2CrBi exhibits metallic behavior due to the spin polarization at the Fermi level. Further calculations were performed using GGA + SOC + U and hybrid functional HSE06 approximations to confirm this metallic nature. The antiferromagnetic phase is more stable than the ferromagnetic phase, although it cannot be regarded as a hard material. Various properties, including electron energy loss, refractive index, extinction coefficient, optical conductivity, Seebeck coefficient, electrical conductivity, and thermal conductivity are also computed and discussed for both ferromagnetic and antiferromagnetic phases. Additionally, this investigation is extended to encompass the unexplored properties of Co2CrBi, including both thermodynamic and thermoelectric. [ABSTRACT FROM AUTHOR]

This study investigates the removal of Congo red dye from aqueous solution using functionalized generation 3.0 and 5.0 Polyamidoamine dendrimer – silica gel composite (G-3PS, G-5PS). Fourier Transform-Infra Red spectroscopy, Brunauer Emmett and Teller, Thermogravimetric Analysis, pH at point of zero charge, and Scanning Electron Microscopy measurements have been applied to characterize the synthetic nanohybride composite, these techniques revealed the successful functionalization of both dendrimer molecules and subsequent immobilization onto silica gel. The implications of varying adsorption parameters such as contact time, initial concentration of adsorbate, temperature and pH on both composites were studied. Experimental data obtained from batch adsorption processes were fitted into two equilibrium isotherms (Langmuir and Freundlich) and 3 kinetic models (Pseudo-First-Order, Pseudo-Second-Order, Intra Particle Diffusion). Adsorption mechanism was mainly governed by film diffusion due to electrostatic interactions between the functionalized dendrimer surface and Congo red molecules. Thermodynamic parameters illustrate that the adsorption is endothermic and spontaneous. Findings suggest the Nanocomposites G-3PS G-5PS) are good adsorbents for the removal of Congo red dye from aqueous solutions. [ABSTRACT FROM AUTHOR]

This paper focuses on the examination of various thermodynamic properties of RN-AdS black hole surrounded by quintessence, which is considered as one of the most widely accepted models of dark energy. The investigation involves the determination of temperature, entropy, heat capacity, pressure, equation of state, and Gibbs free energy for this particular black hole. By employing the laws of thermodynamics pertaining to black holes and considering the influence of quintessence, the impact on these quantities is thoroughly analyzed. Additionally, graphical representations of these quantities are depicted, and based on the critical points obtained, the stability and phase transition of the system are assessed. The study further delves into the examination of stability, instability, and the Swallowtail behavior of the system. Notably, due to the discontinuity in the heat capacity, a phase transition occurs within the system, resembling Van der Waals-like phase transitions that transpire between small, intermediate, and large black holes. [ABSTRACT FROM AUTHOR]

Two-step redox thermochemical cycles, capable of directly converting CO 2 and H 2 O respectively into CO and H 2 , offer a promising synthesis route towards green carbon-neutral fuels. The performance of such two-step cycles depends highly on the thermodynamic properties of splitting materials, particularly the solid-state enthalpy ( Δ h solid) and entropy (Δ s solid) changes during the reduction process. Here, we report an investigation into the roles of the Δ h solid and Δ s solid. We shall show that a high Δ s solid relaxes both reduction temperature and oxygen pressure, but increases oxidant consumption. Conversely, an increase in Δ h solid enhances reduction resistance while promotes oxidation reactions. There are therefore no perfect materials, and a trade-off is needed for an optimal solution. We also defined a thermodynamic region based on Δ h solid and Δ s solid and typical operating conditions, and showed that higher values of both Δ h solid and Δ s solid provided a larger reaction space. While lower Δ h solid and negative Δ s solid may be more suitable for isothermal cycles. Our analyses also suggest future efforts in searching for splitting materials with a high Δ s solid within an appropriate range of Δ h solid (280–460 kJ/mol). [Display omitted] • Trade-off caused by solid state enthalpy and entropy is a key issue. • High solid-state enthalpy and entropy are more suitable for temperature-swing cycle. • A thermodynamic region under typical operating conditions is defined. • Solid-state entropy of different candidate materials is discussed. [ABSTRACT FROM AUTHOR]

ZrCo alloy exhibits distinct advantages in the storage of hydrogen and its isotopes. In this study, the phonon dispersion relation of ZrCo and ZrCoM x (M = H, D, T) is calculated. Subsequently, the thermodynamic properties of ZrCo and ZrCoM x compounds are investigated. Furthermore, an analysis is conducted on the temperature-dependent variations in the thermodynamic properties during hydrogen (deuterium, tritium) absorption reactions. Additionally, the impact of Ta doping (Zr 0·875 Ta 0·125 Co) on the thermodynamics of hydrogen storage (deuterium tritium) in ZrCo is discussed. The results indicate that H in the octahedral void leads to a higher thermodynamic value and a more stable system compared to H in the tetrahedral interstice. When ZrCo alloy store deuterium and tritium, there is an increase in ZPE, △H and △G of the system. At 300 K, the △H of ZrCo reacting with hydrogen, deuterium and tritium to form ZrCoM 3 (M = H, D and T) are 85.94 kJ/mol, 90.09 kJ/mol and 92.16 kJ/mol, respectively. The ZPE and the △H of reaction are reduced upon Ta doping, thereby facilitating hydrogen (deuterium and tritium) circulating storage capabilities of alloy. • The phonon spectra and thermodynamic parameters of ZrCo compounds with varying H(D/T) contents were obtained. • The thermodynamic of ZrCo during hydrogen/deuterium/tritium storage is calculated. • The thermodynamics of the reaction between ZrCo and H, D, and T exhibits a strong temperature dependence. • Ta doping in ZrCo is beneficial to the storage of deuterium and tritium. [ABSTRACT FROM AUTHOR]

Since thymol blue (TB), crystal violet (CV) and rhodamine B (RB) are frequently used in various industries, they cause environmental pollution owing to the wastewater treatment process. The current study focused on the removal of TB, CV and RB from aqueous media with lichen-derived activated carbon (LDAC) and comparing their adsorption behavior. The maximum Langmuir adsorption capacity for TB, CV and RB was found to be 400, 213 and 345 mg g-1, respectively. The removal (%) of TB, CV and RB was found to be 86.38, 79.02 and 82.73 % at the same conditions, respectively. Experimental data were interpreted with some commonly used kinetic and isotherm models. Calculated activation energies, D-R model energies, enthalpy changes and evaluation of FT-IR, XRD and SEM/EDX images taken before and after dye loading showed that the adsorption of TB, CV and RB on the LDAC are physical processes. The pseudo-second-order kinetic model better described the adsorption behavior of TB, CV and RB on the LDAC. The boundary layer thickness value for all the dyes studied increased with increasing initial dye concentration and temperature, and CV also had a larger boundary layer thickness value than that of TB and RB. [ABSTRACT FROM AUTHOR]

A hydrothermal method was employed to synthesize the precursor of nano-zirconium carbide, which was subsequently heat treated at high temperatures under vacuum to obtain finely dispersed nanometer-sized zirconium carbide powder through a carbothermic reduction reaction. Scanning Electron Microscopy (SEM) was utilized to examine the microstructure of the precursors obtained under different hydrothermal conditions and carbon contents. The effects of different heat treatment temperatures on the microstructure of the products were analyzed. Transmission Electron Microscopy (TEM) confirmed the boundary coating structure of the hydrothermal precursor and provided insights into the phase structure of the nanometer-sized zirconium carbide. The reaction mechanism and temperature involved in the carbothermic reaction process were determined through calculations. Furthermore, the energy, phase and microstructure of the reaction were investigated using Thermogravimetric Analysis (TG-DSC) and X-ray Diffraction (XRD) at different temperatures. The obtained results revealed that the zirconium carbide precursor was synthesized via the hydrothermal method exhibited a core-shell structure with a boundary coating, which not only ensured uniform contact between C and ZrO 2 particles but also facilitated the formation of zirconium carbide. The results show that the most suitable process parameters are Zr/C 1: 7, 240 °C and 24 h. The thermodynamic calculation results show that ZrO 2 combines with carbon to form CO and ZrC when the temperature reaches 1656.56 °C. As the temperature rises, CO reacts with ZrO 2 to form ZrC and CO 2. TG-DSC shows that the carbothermal reduction reaction starts at 1100 °C and reaches its peak at 1418 °C. XRD analysis confirms that when the temperature reached 1450 °C ZrC appeared. At 1600 °C, the phase transition of ZrC is basically completed. TEM images showed that the synthesized zirconium carbide particles were about 30 nm. [ABSTRACT FROM AUTHOR]

This paper is concerned with the investigation for finding missed models that combining between thermodynamic and kinetic theory of gases. The research was initiated by supposing a fixed number of molecules at gas state in a closed box of two equivalents parts. When the barrier between those two parts is removed, the volume of the box will be double of the first stage. It was concluded that the present study gives confirmation for the already existing models with no new developed model unless the employment of Charles's law in derivation process, in spite of the last law is proper for ideal gas rather than the proposed real gas. The derived model of entropy (ΔS) using the last law gives the same value of ΔS that calculated from the standard model. The presented article can be considered as a good exercise for students in order to get an idea of how one could think for connect two different subjects for developing new models which could help in understanding the scientific theories and also in opening new doors of science. [ABSTRACT FROM AUTHOR]

The sorption of some essential ions by economical and effective methods is crucial in development and technology. The sorption of Cs(I), Co(II), and Ni(II) from aqueous solutions using carboxymethyl cellulose/clay (CMC/clay) sorbent synthesized by precipitation method was studied by batch technique. Different analytical tools like SEM, XRD, FTIR, DTA, and TGA analysis were utilized to find morphology, structure, functional groups, and thermal analysis for CMC/clay. The adsorption process was performed by changing different adsorption factors such as pH, shaking time, initial Cs(I), Co(II), and Ni(II) concentrations, and temperature to get maximum removal of the studied cations. The elements removal process followed pseudo-second-order with the values of regression factor (R2) found as 0.988, 0.995, and 0.996 for Cs(I), Co(II), and Ni(II), respectively. The equilibrium data fitted well to the Langmuir isotherm. The monolayer capacity values were found to be 25.9, 23.7, and 18.5 mg/g for Cs(I), Co(II), and Ni(II), respectively. The thermodynamic functions reflect an endothermic and spontaneous sorption process. Desorption of Cs(I), Co(II), and Ni(II) from the loaded CMC/clay was done using different eluents, and the best eluant was 0.5M of HCl. The data revealed that CMC/clay sorbent is suitable for recovering Cs(I), Co(II), and Ni(II) from aqueous solutions. The real sample application proved that CMC/clay is an excellent sorbent for the capture of Ni(II) from industrial wastewater. [ABSTRACT FROM AUTHOR]

The potential of Zingiber officinale powder was explored as a biosorbent for the uptake of Acid Violet 90 dye from the aqueous solutions. The biosorbent was characterized using FTIR, XRD, SEM, and Zeta potential techniques. The impact of various experimental parameters such as pH, dye concentration, adsorbent dose, contact time, and temperature on the adsorption capacity of biosorbent was investigated using batch adsorption. The Zingiber officinale powder showed a dye adsorption efficiency of 342.68 mg/g. The optimum adsorption was achieved at pH 2, adsorbent dose of 0.2 g/L, contact time of 10 min, and 40 mg/L dye concentration at a temperature of 30 °C. The experimental isotherm data was analyzed by two-parameter and three-parameter models and best explained by the Freundlich model. The pseudo-second-order model elucidated the kinetic behavior of the uptake with pore-diffusion as the rate-determining step. The thermodynamic study suggested the uptake of dye was feasible, spontaneous, and exothermic in nature. The results revealed that the Zingiber officinale powder has the potential to be used as an adsorbent for the treatment of water. [ABSTRACT FROM AUTHOR]

The objective of this research work is to perform a kinetic study and thermometric analysis on waste cooking oil which has been reported along with the outcomes. Biodiesel was obtained through the process of base-catalyzed transesterification process, and it was carried out at 50 and 60 ֯C, methanol/oil molar ratio and catalyst concentration were taken as a 9:1 and 0.45% w/w for potassium hydroxide (KOH), respectively at different stirring speed and reaction time. The experimental data from the transesterification reaction were fitted to first and second-order kinetic models. But the regression coefficient (R2) showed that the first order was a better fit for the experimental behavior of the kinetic data. The Arrhenius equation was applied to calculate the activation energy and the frequency factor of a given system, resulting in 45.76 kJ/mol and 4.95 × 105 min−1, respectively. At different temperatures, thermodynamic parameters were also taken into consideration in terms of Gibbs free energy, enthalpy, and entropy. Results show that biodiesel obtained from waste cooking oil gave better results and can be used as an excellent substitute of fossil fuels. [ABSTRACT FROM AUTHOR]

Abstract In multiple physical fields, the mutual influence among these fields can significantly impact material elastoplasticity. This paper proposes a thermodynamic-based constitutive model that incorporates the mutual influence of multiple physical fields. Rather than treating physical field characteristics as adjustable “parameters” affecting material coefficients, the proposed model employs a thermodynamic dissipation potential derived from the Onsager reciprocity relations, accounting for thermodynamic forces coupling. This dissipation potential ensures that the thermodynamic flow in the stress field is influenced by both stress field and other physical fields thermodynamic forces, which describes the plastic flow under multiple physical fields, while preserving thermodynamic duality. The paper begins with the formulation of a generalized thermodynamic model applicable to diverse materials and types of coupled fields, which is then degraded to a specific model for AA5182-O AlMg alloy under the influence of temperature and strain rate fields coupling. Given the universal applicability of the generalized model, such degradation provides a structured approach framework for developing thermodynamics-based constitutive models. For different materials encountered in practical engineering, new thermodynamic forces can be introduced to describe their unique mechanical properties while preserving the overarching thermodynamics-based model framework, thereby facilitating model scalability. The paper concludes with a validation example, showing that within the Portevin-Le Chatelie (PLC) regime, the plastic flow stress of AA5182-O AlMg alloy decreases with increasing strain rate at low temperatures but increases at high temperatures. The accurate simulation of these distinct strain rate effects crucially relies on integrating the mutual influence of temperature field and strain rate field.

The steelmaking process involves a series of operations, including decarburization, desulfurization, dephosphorization, and deoxygenation. Therefore, this process is controlled by complex multifactors such as high and inhomogeneous reactor temperatures, simultaneous multiphase chemical reactions, and mutual coupling between phases in terms of mass, momentum, and heat transfer. Accurate prediction and control of the steelmaking process has always been a difficult problem in the ironmaking and steelmaking industries and a popular topic in metallurgy. The reaction thermodynamics and kinetics are theoretical bases for controlling the steelmaking process. Recent advances in reaction thermodynamics and kinetics and their application in numerical simulation are summarized in the present study. In terms of reaction thermodynamics, the main models for calculating the activity of liquid steel are the Wagner interaction parameter formalism (WIPF), the unified interaction parameter formalism, and the associate model. At present, the WIPF model is still the most widely used model for calculating liquid-steel activity, but with the development of new steel grades, the universality of the WIPF model has been challenged. An urgent need exists to develop a new model for liquid-steel activity calculations and to supplement it with new data. The main models for calculating slag activity are molecular theory, ionic theory, the regular ionic solution model, the modified quasi-chemical model (MQM), and ion and molecular coexistence theory (IMCT). The MQM and IMCT models are the most widely used for calculating slag activity. Reaction kinetic models such as the multicomponent coupled reaction model, the effective equilibrium reaction zone model, and the unreacted nucleus model can accurately predict changes in the molten steel, slag, and nonmetallic inclusions during the steelmaking process. However, the mass transfer coefficients in these kinetic models are mostly determined using empirical equations, which cannot accurately characterize the kinetics in different reactors. To address this problem, the three-dimensional distribution of the molten steel composition and its time evolution during the iron desulfurization process in Kambara reactor and the steel decarburization process in Ruhrstah-Hereaeus reactor were revealed by coupling the reaction kinetics with three-dimensional numerical simulations. However, no mature three-dimensional numerical simulations are available for multiphase and multidimensional reactions with the integrated consideration of molten steel, slag, inclusions, refractory materials, and alloys, which requires further in-depth study.

Evolution mechanism of interfacial multi-layer intermetallic compounds (IMCs) and their impact on failure behavior in Al–Au wire bonding after thermal storage and thermal cycle process are investigated. Microstructural analysis shows that multi-layer IMCs form between the Al wire and barrier layer. After thermal storage and thermal cycle process, the Au8Al3 layer transforms into AuAl2, and Au pad transforms to a thicker layer containing Au2Al and AuAl. Thermodynamic analysis indicates that Au8Al3, Au2Al, AuAl, and AuAl2 have increasing stability. Small-size, equiaxed AuAl2 grains form due to high stored energy, while large-size, columnar Au2Al and AuAl grains result from slower reaction rate and limited recrystallization. The stack-like formation of AuAl2 grains is attributed to the balance between driving force and interfacial energy resistance. During thermal storage, thicker IMC layers cause cracking between IMC layers and Au pad, and micro voids form near the IMC layers/barrier layer interface due to Kirkendall effect. Thermal stress results show that plastic deformation of the Al layer slightly affects the thermal stress in other layers during the thermal cycle process. The cyclic stress at the interface with initial cracks ranges from −157 MPa to 114 MPa, facilitating crack propagation. Additionally, micro void grows under cyclic thermal input, weakening interface adhesion. Therefore, bond strength decreases and frequency of bonding lift-off with cracking along the IMC layers/barrier layer interface increases after thermal storage and thermal cycle process. These results provide the guidance for regulating the interfacial IMCs and predicting the thermal stress in Al–Au wire bonding.

An integrated thermodynamic model was developed to determine the equilibrium between the slag and the steel at high temperatures, employing the Unified Interaction Parameter Formalism (UIPF) and the Associate Model (AM) for a twelve-element molten steel system (Fe–Al–C–Ca–Cr–Mg–Mn–N–O–S–Si–Ti). A model for slag activity was based on the Ion and Molecular Coexistence Theory (IMCT) and applied to a refining slag system (CaO–MgO–FeO–MnO–CaF2–SiO2–Al2O3–Fe2O3). Comparative analyses were conducted using FactSage software and experimental data, validating the accuracy of the established model. The impact of slag modifiers, specifically aluminum granules, on slag oxidability, and the role of CaO/Al2O3 ratio in slag desulfurization were investigated. The effect of slag modifier on the oxidability and the influence of CaO/Al2O3 on the desulfurization of the slag were determined using the current model. Aluminum in the slag modifier reacted with MnO and FeO in the slag, thereby reducing the oxidability of the slag. With a 30 wt% slag modifier, the MnO content in the slag (initially 15 wt%) stabilized and showed minimal change, dropping below 1 wt%. An increase in CaO content above 80 wt% in the slag led to a reduction of equilibrium sulfur in the steel to below 10 ppm. Little amount of calcium transferred from the slag into the steel with the increase in CaO content, but the [Ca] content remained below 0.5 ppm even though the content of CaO in the slag was greater than 80 wt%. The developed model offered a versatile tool for designing slag compositions tailored to various purposes.

In light of the challenges posed by the low density, diminished energy levels, and shrinkage holes in the loading arise of the current cast-cured explosive liquid vehicle, TNT, the investigation of low-melting eutectic materials as potential substitutes for TNT has emerged as a focal point of research. By employing the solvent-nonsolvent method, the lowest eutectic mixture of TNBA(2,4,6-trinitro-3-bromoanisole)/MTNP(1-methyl-3,4,5-trinitropyrazole) was synthesized, distinguished by a moderate melting point and markedly elevated energy levels as compared to TNT. Comprehensive SEM, EDS, IR, XRD, and XPS analyses were conducted on the lowest eutectic mixture, substantiating the absence of any chemical interaction between TNBA and MTNP and affirming their exceptional compatibility. Moreover, an exploration into the thermal decomposition behavior and mechanism of the lowest eutectic mixture was undertaken, its mechanical sensitivity was tested, and its detonation performance was evaluated by EXPLO-5 software. The thermal decomposition parameters of the lowest eutectic mixture closely paralleled those of the precursor materials, with the thermal decomposition kinetics model function being identified as the Jander function. The impact sensitivity of the lowest eutectic was 48.1 cm and the friction sensitivity was 12%. Furthermore, the density of the lowest eutectic mixture surpassed 1.8 g/cm3, and its detonation velocity approached 8000 m/s, markedly surpassing the explosive performance of TNT.

Chitosan-magnetite nanocomposite (CM) was synthesised using the one-step procedure, reducing the synthesis time and the complexity of the process. The synthesized CM was characterised by using X-ray diffraction (XRD), scanning electron microscopy (SEM), transmission electron microscopy (TEM), Brunauer-Emmett-Teller (BET), vibrating sample magnetometer (VSM). The nanocomposite was used to remove eriochrome black T (EBT) from the aqueous solution. The effects of pH, adsorption time, initial concentration of EBT, dose, and temperatures were studied. The experiment data were analysed by pseudo-first-order, pseudo-second-order, Elovich, and intra-particle-diffusion kinetic models. Among these models, the pseudo-second-order was the best fit model and the adsorption rate constant of EBT was 0.007 g/mg.min. The adsorption isotherms were studied by fitting the experimental data to the Langmuir, Freundlich, and Temkin models. The results indicated that the Langmuir model was the fittest model for describing the isotherms of the EBT adsorption on CM. When the temperature increased from 293 to 313K, the maximum adsorption capacity of EBT decreased from 291.2 to 83.5 mg/g. The thermodynamic study showed that the ETB adsorption process onto CM was a spontaneous and exothermic process with ∆G0, ∆H0 negative. The EBT dye adsorption mechanism was discussed, involved interactions, such as electrostatic attraction and H-bonding. CM could be regenerated and reused to adsorb anionic dye. [ABSTRACT FROM AUTHOR]

In this study, adsorption of Acid Blue 113 dye (AB113) onto the magnetically activated carbon fibre (ACF) with iron oxide nanoparticles (ACF/Fe3O4) was evaluated. Effects of different reaction conditions, e.g. contact time, pH, AB113 ion concentrations, and temperature, were also studied. The batch adsorption studies revealed that the AB113 ions reached equilibrium at 90 min. From the results, it was clear that when the initial AB113 concentration was 10 mg/L and pH was 3, a 100% removal percentage was achieved in the presence of ACF/Fe3O4 (a dosage of 0.8 g/L) at $$30$$ 30. The thermodynamic parameters revealed that the process is endothermic, spontaneous, and thermodynamically favourable. Under the best experimental conditions, the maximum adsorption capacity was obtained to be 121.4 and 112.2 mg. g−1, according to the nonlinear and linear Langmuir model. Adsorbent reuse was performed in six consecutive cycles, and the results showed high adsorbent efficiency in all cycles. Linear and nonlinear forms of six isotherm models and four kinetic models were investigated, and the equilibrium data, in addition to regression coefficient (R2), were matched with four error coefficient models. As a result, due to the high R2 and the lower error coefficient, the equilibrium data follow the Langmuir isotherm and Pseudo-second-order (PSO) kinetic with both linear and nonlinear models. The adsorption mechanism can be explained through π-π bonds, hydrogen bonds, and electrostatic interactions. The prepared ACF/Fe3O4 presented excellent adsorption capacity for the removal of AB113, demonstrating its viability for removing this contaminant from the aqueous medium. [ABSTRACT FROM AUTHOR]

Accurate models of muscle contraction are important for understanding both muscle performance and the therapeutics that enhance physiological function. However, models are only accurate and meaningful if they are consistent with physical laws. A single muscle fiber contains billions of randomly fluctuating atoms that on the spatial scale of a muscle fiber generate unidirectional force and power output. This thermal system is formally constrained by the laws of thermodynamics, and a recently developed thermodynamic model of muscle force generation provides qualitative descriptions of the muscle force-velocity relationship, muscle force generation, muscle force transients, and the thermodynamic work loop of muscle with a thermodynamic (not molecular) power stroke mechanism. To demonstrate the accuracy of this model requires that its outputs be quantitatively compared with experimentally observed muscle function. Here I show that a two-state thermodynamic model accurately describes the experimentally observed four-phase force transient response to both mechanical and chemical perturbations. This is the simplest possible model of one of the most complex characteristic signatures of muscle mechanics. [ABSTRACT FROM AUTHOR]

This work prepared new eco-friendly biocomposite hydrogels by graft co-polymerization from starch (ST), sodium alginate (SA), acrylamide (AM), and acrylic acid (AC). The performance of starch graft-poly(acrylamide-co-acrylic acid) (ST-g-P(AM-co-AC)) and sodium alginate graft-poly(acrylamide-co-acrylic acid) (SA-g-P(AM-co-AC)) absorbent hydrogels was evaluated for efficient dye removal from aqueous solution due to their unequal network structure and a restricted number of the hydrophilic groups. Adsorption characteristics of the as-prepared hydrogels were tested for methylene blue (MB) as an adsorbate. The removal percentage increases when increased the adsorbent doses of both hydrogels due to the increase of active sites of the hydrogel. The isotherm models and thermodynamic studies of MB dye on hydrogels have been assessed at several conditions like adsorbent dosage, solution temperature, and equilibrium time. The equilibrium results followed the Freundlich model. The thermodynamic parameter indicated that MB dye adsorption on hydrogels was endothermic and spontaneous. On the basis of the obtained result, the hydrogels are environmental and expansive adsorbent that might be a reliable alternative to elimination dyes from aqueous solution.

Wastewater from industries contributes significantly to pollution. Adsorption of acidic dye using nanohybrid biopolymeric hydrogels has evolved as one of the viable techniques. Graphene oxide (GO)/chitosan (CS)–polyvinyl alcohol (PVA), GO/starch–PVA, and GO/agar–PVA hydrogels were synthesized. The results revealed that the following are the ideal values: GO/CS–PVA: 3 pH (8.251 mg g−1), 0.05 g/50mL dosage (8.251 mg g−1), 90 min (8.251 mg g−1), 12 ppm dye concentration (8.251 mg g−1), and 30 °C (8.251 mg g−1); for GO/starch–PVA: 2 pH (7.437 mg g−1), 0.05 g/50 mL dosage (7.437 mg g−1), 90 min (7.437 mg g−1), 12 ppm dye concentration (7.437 mg g−1), and 30 °C (7.437 mg g−1); and for GO/agar–PVA; 3 pH (6.142 mg g−1), 0.05 g/50 mL dosage (6.142 mg g−1), 90 min (6.142 mg g−1), 12 ppm dye concentration (6.142 mg g−1), 30 °C (6.142 mg g−1). GO/CS–PVA outperformed the other hydrogels. The Langmuir model suited GO/CS–PVA data, while GO/starch–PVA and GO/agar–PVA hydrogels followed Freundlich isotherm models. The adsorption capacity data followed a pseudo-second-order model. Negative value of Gibbs free energy and enthalpy showed that the reactions were spontaneous and exothermic in nature. The presence of heavy metals, electrolytes, and detergents/surfactants affected the dye adsorption. Entropy changes positive values implied randomness at the solid/solution contact. The desorption (60, 55, and 58%) of GO/CS–PVA, GO/starch–PVA, and GO/agar–PVA hydrogels was obtained using 0.5 N NaOH. Scanning electron microscope, X-ray diffraction, and Fourier transform infrared (FT-IR) were used for characterization. HIGHLIGHTS Nanohybrid biopolymeric hydrogels are effective for textile wastewater treatment.; Prepared hydrogels are based on graphene oxide (GO) and biopolymers. GO was made using Hummer's technique.; Synthesized GO/chitosan–polyvinyl alcohol (PVA), GO/starch–PVA, and GO/agar–PVA nanohybrid biopolymeric hydrogels.; Physiochemical and postexperimental analysis were performed to determine efficient elimination of Acid Red 97 dye.;

A nanocomposite of chitosan and poly acrylic acid grafting multi-walled carbon nanotubes p(CS-co-AA)/MWCNTs was produced using free radical polymerization to study its efficiency in eliminating the antibiotic ofloxacin (OFL) from aqueous solutions. The synthesized nanocomposite material has undergone characterization using FTIR, XRD, FESEM, TEM, EDX, and Zeta potential techniques. The adsorption of OFL on the p(CS-co-AA)/MWCNTs has been evaluated using three established Langmuir, Freundlich, and Temkin isotherm models. The isotherm constant (KF) of 0.218 and the separation factor (R2) of 0.956 indicate strong and desirable adsorption of OFL on p(CS-co-AA)/MWCNTs with a concentration of 100 mg/L at a temperature of 293K and an acidic medium with a pH of 7.0. The primary cause of the reduction in OFL adsorption and dehydrogenation is the increase in pH level. The Van't Hoff equation indicates that the OFL adsorption process exhibits fast kinetics, as seen by a negative thermodynamic parameter ΔH of -0.012 kJ/mol. The pseudo-second-order kinetic model (R2= 1.00) confirms this observation. The results indicate that the synthesized nanocomposite can effectively remove OFL from polluted aqueous solutions.

The sorption of Zr(IV) and Y(III) was examined using an iron-tin silicate (FeSnSi) composite prepared by the co-precipitation technique. The analytical tools that characterize prepared composite are FT-IR, SEM, EDX, XRD, and XRF. The effects of temperature, pH, ion concentrations, and shaking time are all considered in the sorption studies conducted on Zr(IV) and Y(III). The sorption of studied metal ions depends on pH, and the pseudo-2nd-order model governs the kinetics of reactions. Negative Gibbs energy values confirmed the excellent feasibility and spontaneity of the sorption process. Positive enthalpy values indicate that this process was endothermic. Positive entropy values demonstrated that the disorder between the solid and liquid phases was enhanced during adsorption. Freundlich and Langmuir models are used to study isotherms. The results of the binary system verify that Zr(IV) may be separated from the Zr-Y system at various pHs. According to the findings, the produced composite may effectively remove Zr(IV) and Y(III) from aqueous solutions. It may also be viable for purifying wastewater contaminated with these metal ions. [ABSTRACT FROM AUTHOR]

Saturated fluid porous media appears complex thermodynamic features. To accurately characterize this phenomenon in nature, it is necessary to take into account variability of the coefficients in the porous medium due to the memory effects. In view of these variations, we introduce a memory formula in the form of tempered fractional derivative. In this formula, the temperature of saturated fluid porous media satisfies a tempered fractional Burgers equation. To avoid solving nonlinear problems, linearized technique is employed to deal with the nonlinear terms. Two approximated formulas, called tempered L1 and tempered $ {\rm L2-1}_{\sigma } $ L 2 − 1 σ formulas, are used in time discretization and the general central difference for the space variable. The corresponding numerical schemes are established and the stability and convergence are strictly analyzed. Finally, various numerical examples are given to intuitively demonstrate the accuracy and effectiveness of the proposed schemes. [ABSTRACT FROM AUTHOR]

In this work, a film adhesive comprised of oxazolidone modified epoxy novolac resin is analysed for its rheo-kinetic and thermodynamic behaviour under both isothermal and non-isothermal condition using rheometer at the time of curing. The study also includes finding out the effect of thermoplastic toughening agent polyethersulfone (PES), on its rheo-kinetics and thermodynamics. Various kinetic parameters are derived using Kamal and Kissinger equation for isothermal and non-isothermal condition, respectively. Subsequently, the rate constants obtained from this study are used to compute the thermodynamic parameters for the activated state complex via absolute reaction rate theory proposed by Eyring. [ABSTRACT FROM AUTHOR]

Given the ongoing crisis of depleting fossil fuel reserves and rising demand for biofuels, scientists are increasingly driven to explore more environmentally friendly and sustainable energy options in today's global landscape. Consequently, the utilization of solid catalysts, specifically Metal–Organic Frameworks (MOFs), in the transesterification process to produce biodiesel emerges as a promising avenue. This marks the innovative adoption of the metal–organic catalyst MIL-68 (Al) in the context of biodiesel production. This study focuses on the generation of green and efficient biodiesel using Waste Cooking Oil (WCO) as the primary raw material which involves a transesterification process utilizing of MIL-68 (Al). Using the Box-Behnken Design (BBD), a well-established method in Response Surface Methodology (RSM), we optimized key variables including catalyst quantity, duration, and temperature in the transesterification process. The optimization study includes parameter ranges: time (3–8 h), temperature (100–150 °C), and catalyst dosage (5–25%). The catalyst characteristics were investigated through AFM, BET, DLS, SEM, ICP, FTIR, NH3-TPD, TEM, TGA, and XRD analyses. Using a temperature of 145 °C and incorporating a catalyst quantity of 24.18%, a maximum oil conversion efficiency of 98.8% was attained within 7.5 h. Kinetic analysis showed that the experimental behavior followed a pseudo-first-order reaction kinetic model (R2 = 0.9991), and the transesterification reaction demanded an activation energy of Ea = 65.47 kJ/mol. The catalyst demonstrates excellent stability, maintaining consistent performance over four cycles without any noticeable decline. The yield after four cycles of reusability remains high at 92.6%. [ABSTRACT FROM AUTHOR]

In this research paper, the application of density functional theory by the full-potential linearized augmented plane wave method integrated with the Wien2k code has enabled us to determine structural, optoelectronic, elastic and thermodynamic properties. Analysis of the optoelectronic properties reveals that the tetragonal phase of the InTe binary compound is a semiconductor, with an electronic band gap of 0.0296 eV calculated by the GGA-mBJ approximation. This value is measured between the valence band maximum located at the M point and the conduction band minimum located between the X and P points. The IRelast package, integrated into the Wien2k software, is used to determine elastic properties, showing that the interatomic bonds in the binary compound InTe are predominantly ionic, with a low contribution from covalent bonds. Concerning the study of thermodynamic properties, we use the Gibbs2 code and the quasi-harmonic Debye model. We examined the influence of pressure and temperature on various thermodynamic variables such as the volume (V), the bulk modulus (B), the thermal expansion coefficient (α), the Debye temperature (θD), the heat capacity at constant pressure (CP), the heat capacity at constant volume (CV), the Gibbs free energy (G), and the entropy (S). [ABSTRACT FROM AUTHOR]

This paper develops a novel set of displacement temperature potential functions to solve the thermoelastodynamic problems in functionally graded transversely isotropic media subjected to thermal source. For this purpose, three-dimensional heat and wave equations are considered to obtain the displacement temperature equations of motion for functionally graded materials. In the present study, a systematic method is used to decouple the elasticity and heat equations. Hence one sixth-order differential equation and two second-order differential equations are obtained. Completeness of the solution is proved using a retarded logarithmic Newtonian potential function for functionally graded transversely isotropic domain. To verify the obtained solution, in a simpler case, potential functions are generated for homogeneous transversely isotropic media that coincide with respective equations. Presented potential functions can be used to solve the problems in various media like infinite and semi-infinite space, beams and columns, plates, shells, etc., with arbitrary boundary conditions and subjected to arbitrary mechanical and thermal loads. [ABSTRACT FROM AUTHOR]

The present study deals with the adsorptive removal of tetracycline (TC) from liquid phase by different adsorbents of AC (activated carbon), AC/ZnO, and AC/ZnO/Fe2O3. Scanning electron microscopy (SEM), energy-dispersive X-ray (EDX), Fourier transform infrared spectroscopy (FTIR), X-ray diffraction (XRD), and Brunauer–Emmett–Teller (BET) analyses guarantee the desirable synthesis of the adsorbents. Vibrating-sample magnetometer (VSM) analysis confirms the proper magnetic property of AC/ZnO/Fe2O3 and thermal gravimetric analysis (TGA) indicates the sustainable thermal stability of AC/ZnO/Fe2O3. The optimization examinations of the adsorption process declared that the maximum removal efficiency of TC is dependent to pH, adsorbent dosage, TC concentration, and mixing time for all three adsorbents. The effect of interfering coexisting ions decreased the efficiency of TC adsorption in the order: PO4−3 > SO4−2 > CO3−2 > NO3−1 > Cl−1. Reusability study elucidated no significant change in the adsorption capacity of AC/ZnO/Fe2O3 after five successive cycles. The findings demonstrated that adsorption data were better correlated with Freundlich adsorption and pseudo-first-order kinetic models, and thermodynamic values of ∆G, ∆S, and ∆H indicated that the process of TC uptake by AC, AC/ZnO, and AC/ZnO/Fe2O3 was exothermic and spontaneous in nature. In conclusion, the results of this study disclose that modification of AC with nanometals like ZnO and Fe2O3, not only increases the adsorption capacity of AC to some extent but also minimizes the separation cost of AC/ZnO/Fe2O3 using magnetic field, improves the reusability of AC/ZnO/Fe2O3, and keeps its adsorption potential in the existence of interfering ions. The findings of this study can provide valuable data for future studies dealing with full-scale applications of these adsorbents for the removal of drug contaminants from water matrices. [ABSTRACT FROM AUTHOR]

To improve the efficiency of cyclodextrins as carotenoid carriers, the kinetics and thermodynamics of the inclusion complex formation between modified β-cyclodextrin (βCD-NH2) and β-carotene (βCT) were studied using surface plasmon resonance (SPR) at pH 7.4 and theoretical calculations. The observed dissociation rate of the [βCD-NH2/βCT]° inclusion complex is small (2.59 × 1 0 - 1 s - 1 ), indicating that βCD-NH2 only interacted with the βCT ionone group to form inclusion complex. The βCD-NH2/βCT binding constant is 2.80 × 1 0 4 Lmol - 1 (at 298.15 K), and its temperature dependence indicates that the [βCD-NH2/βCT]° formation is driven by hydrophobic interactions ( Δ H ∘ = 28.83 kJ l - 1 and T Δ S ∘ = 54.21 kJ l - 1 ) caused mainly by the βCT end group desolvation. In contrast, the formation of the [βCD-NH2/βCT]‡ activated complex via association between free molecules and dissociation of [βCD-NH2/βCT]° occurred with the overcoming of an energy barrier ( E a ‡ = 40.77 kJ mol - 1 and E d ‡ = 11.94 kJ l - 1 ) and decrease in entropy ( T Δ S a ‡ = - 11.70 kJ l - 1 and T Δ S d ‡ = - 65.92 kJ l - 1 ). [ABSTRACT FROM AUTHOR]

To understand future summer precipitation changes over the Great Lakes Region (GLR), we performed an ensemble of regional climate simulations through the Pseudo‐Global Warming (PGW) approach. We found that different types of convective precipitation respond differently to the PGW signal. Isolated deep convection (IDC), usually concentrated in the southern domain, shows an increase in precipitation to the north of the GLR. Mesoscale convective systems (MCSs), usually concentrated upwind of the GLR, shift to the downwind region with increased precipitation. Thermodynamic variables such as convective available potential energy (CAPE) and convective inhibition energy (CIN) are found to increase across almost the entire studied domain, creating a potential environment more favorable for stronger convection systems and less favorable for weaker ones. Meanwhile, changes in the lifting condensation level (LCL) and level of free convection (LFC) show a strong correlation with variations in convective precipitation, highlighting the significance of these thermodynamic factors in controlling precipitation over the domain. Our results indicate that the decrease in LCL and LCF in areas with increased convective precipitation is mainly due to increased atmospheric moisture. In response to the prescribed warming perturbation, MCSs occur more frequently downwind, while localized IDCs exhibit more intense rain rates, longer durations, and larger rainfall area. Plain Language Summary: To understand how summer rainfall might change in the Great Lakes Region in a warmer future climate, we performed several climate simulations using the Pseudo‐Global Warming approach. We found that different types of heavy rain events react differently to the warming signal. Smaller convective rain events are projected to increase mainly over the northern domain, whereas the larger and sustained rain events are expected to increase over the eastern domain. The increase in rainfall is associated with low‐level atmospheric moisture, which influences the atmospheric stability. With more moisture, the atmosphere becomes more unstable, leading to increased rainfall. The Great Lakes play an important role in providing moisture to their downwind regions, thereby affecting precipitation patterns. Key Points: The location of summer convective precipitation is shifted due to global warmingChanges in lifting condensation level (LCL) and level of free convection (LFC) are the critical factors driving changes in convective precipitationThe lowered LCL and LFC are controlled by the low‐level moisture, not by air temperature [ABSTRACT FROM AUTHOR]

AbstractThe aim of this work is to investigate the influence of an alkaline pretreatment of the Mediterranean plant Carpobrotus edulis on the adsorption capacity toward the dye methylene blue and to estimate the content of soluble organic matter that can be released into the aqueous solution by this biomaterial. The biomaterial used was characterized by SEM-EDX, SS, FT-IR, pHZ, COD and BOD5. Removal of methylene blue (MB) dye by this biomaterial was carried out and the effects of physicochemical factors such as initial pollutant concentration, adsorbent dose, contact time, pH and temperature were investigated. After adsorbent treatment, the soluble organic matter was reduced by 97%, 96%, and 96% for biological oxygen demand, chemical oxygen demand, and organic matter, respectively. Kinetics and equilibrium studies of MB adsorption on the bioadsorbents were fitted with a pseudo-second order kinetic model and a Langmuir model, respectively. The maximum adsorption amount of the modified C. edulis plant was 153.9 mg/g at 298°K. The thermodynamic parameters show that the adsorption process was possible and spontaneous in nature. The adsorption mechanism of MB on the surface of biomaterials was attributed to the electrostatic interaction and H-bonding. The prepared biomaterial (0.016 U$ per gram) was easily regenerated with aqueous HNO3 solution, with a slight decrease in adsorption capacity up to five cycles. The results of Taguchi experimental design and analysis of variance showed that contact time, adsorbent mass and initial concentration are the most important factors affecting the removal efficiency with a contribution of 43.91%, 32.68%, and 22.95%, respectively. The maximum removal capacity of MB dye in optimal operating conditions was 99.39%, which was obtained at the optimum conditions of m = 1 g, pH 4, T = 35 °C, Ci = 1000 mg/L, tc = 5 min. These results confirm previous results obtained with the batch system and show that this absorbent is also promising for the removal of cationic dyes from wastewater. [ABSTRACT FROM AUTHOR]

To develop cost-effective heavy metal adsorbents, we employed water-soluble lignin from black liquor to modify activated attapulgite, resulting in the creation of a novel adsorbent called Lignin-modified attapulgite (LATP). In this study, scanning electron microscopy and Fourier transform infrared spectrometer techniques were utilized to characterize the structural details of LATP. The results revealed that lignin occupies the micropores of attapulgite, while additional functional groups are present on the attapulgite surface. We conducted adsorption tests using LATP to remove five types of heavy metal ions (Cd2+, Pb2+, Zn2+, Mn2+, Cu2+), and it was found that LATP exhibited greater removal mass and binding strength for Pb(II) compared to the other ions. For further investigation, batch experiments were performed to evaluate the adsorptive kinetics, isotherms, and thermodynamics of Pb2+ removal from aqueous solutions using LATP. The results indicated that the adsorption capacity of Pb(II) on LATP decreased with decreasing pH, while the presence of Na+ had no effect on adsorption. The adsorption process reached equilibrium rapidly, and the Langmuir adsorption capacities increased with temperature, measuring 286.40 mg/g, 315.51 mg/g, and 349.70 mg/g at 298 K, 308 K, and 318 K, respectively. Thermodynamic analysis revealed positive values for ΔH0 and ΔS0, indicating an endothermic and spontaneous adsorption process. Furthermore, ΔG0 exhibited negative values, confirming the spontaneous nature of the adsorption. Consequently, LATP demonstrates great potential as an effective adsorbent for the removal of Pb(II). Therefore, LATP shows great potential as an effective adsorbent for the removal of Pb(II) from natural water environments, contributing to the sustainable development of man and nature. [ABSTRACT FROM AUTHOR]

In the current work, the thermodynamic properties of equiatomic and non-equiatomic Ni-Ti were estimated using Factsage Software for the "self-propagating high temperature synthesis (sHs) method. To calculate behind the pure substance model, the sublattice model was used. For the various ratios of the nickel in the B2 ordered phase and second intermetallics, the values of adiabatic temperature, Cp, Gibbs free energy, enthalpy of formation, products, and liquid-solid ratio were computed (Ni3Ti, Ti2Ni). These proporties play a crucial role in understanding the nature of propagating behavior since they affect the final product's micro/macrostructure, mechanical characteristics, and stable or metastable phases. The results were compared with the literature. It was also discussed why the existing studies could not reach the theoretical adiabatic temperature and the effect of the ignition W wire on the sample was investigated with the experimental study. [ABSTRACT FROM AUTHOR]

The current study aims to determine how well pomegranate peel can remove methylene mlue (MB) from an aqueous solution. For this purpose, kinetic, isotherm and thermodynamic adsorption studies were performed in a batch system. The rate of MB adsorption was rapid and reached the equilibrium at about 60 min. The adsorption capacity reached approximately 42.71 mg g-1 at the initial dye concentration of 100 mg L-1. The kinetic modelling of MB adsorption was perofrmed using pseudo-first-order, pseudo-second-order, Elovich and intraparticle diffusion models. The pseudo-second-order model was found to be the most adequate for fitting the kinetic data based on R², RMSE, ARE and χ² values. It was also discovered that MB adsorption onto pomegranate peel is not simply rate-limited by intraparticle diffusion. The isotherm approach showed a maximum adsorption capacity of 67.78 mg g-1 at 298 K using 2 g L-1 of pomegranate peel. The equilibrium modelling was also conducted. The four statistical values highlighted the better fit of the Langmuir model than the Freundlich model. Additionally, the exothermic and spont-aneous nature of the adsorption process was revealed by thermodynamic research. These findings demonstrate the effectiveness of pomegranate peel as an eco-friendly absorbent for MB removal. [ABSTRACT FROM AUTHOR]

Dyes in wastewater are highly toxic pollutants that have negative physical, chemical, and ecological effects on aquatic ecosystems even at low concentrations. In this study, the efficiency of chemically synthesized graphene oxide (CG) for the removal of the organic dye Isolan Bordeaux 2S-B and the principles of adsorption were investigated. Scanning electron microscopy (SEM) and Fourier Transform Infrared Spectroscopy (FTIR) analyses were performed to characterize the CG, and the point of zero charge value was determined. The optimal conditions were found to be a pH of 2, an adsorbent dosage of 0.2 g, and a reaction time and temperature of 30 min and 25 °C, respectively. The adsorption equilibrium data fitted well with the Langmuir isotherm (R2 =0.98, RMSE = 0.38). The adsorption kinetics data followed a pseudo-second-order kinetic model (R2 = 0.99). Thermodynamic studies have shown that adsorption is exothermic and spontaneous. Desorption-regeneration studies demonstrated that CG is a highly stable adsorbent, and experiments in the presence of foreign ions show that it has a high selective affinity for anionic dyes. CG is effective not only in removing IB 2S-B but also shows promise in selectively removing anionic dyes from wastewater as a long-lasting adsorbent. [ABSTRACT FROM AUTHOR]