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Both ZnO and BeO semiconductors crystallize in the hexagonal wurtzite (wz), cubic rock salt (rs), and zinc-blende (zb) phases, depending upon their growth conditions. Low-dimensional heterostructures ZnO/BexZn1-xO and BexZn1-xO ternary alloy-based devices have recently gained substantial interest to design/improve the operations of highly efficient and flexible nano- and micro-electronics. Attempts are being made to engineer different electronic devices to cover light emission over a wide range of wavelengths to meet the growing industrial needs in photonics, energy harvesting, and biomedical applications. For zb materials, both experimental and theoretical studies of lattice dynamics ωjq→ have played crucial roles for understanding their optical and electronic properties. Except for zb ZnO, inelastic neutron scattering measurement of ωjq→ for BeO is still lacking. For the BexZn1-xO ternary alloys, no experimental and/or theoretical studies exist for comprehending their structural, vibrational, and thermodynamical traits (e.g., Debye temperature ΘDT; specific heat CvT). By adopting a realistic rigid-ion model, we have meticulously simulated the results of lattice dynamics, and thermodynamic properties for both the binary zb ZnO, BeO and ternary BexZn1-xO alloys. The theoretical results are compared/contrasted against the limited experimental data and/or ab initio calculations. We strongly feel that the phonon/thermodynamic features reported here will encourage spectroscopists to perform similar measurements and check our theoretical conjectures.

A new thermodynamic assessment of the Co–Ti system is presented on the basis of the literature data concerning phase equilibria and thermodynamics. A set of parameters of Gibbs-energy expressions for phases is obtained by means of CALPHAD approach. Excess Gibbs energy of fcc, bcc, and hcp disordered solutions is modeled using Redlich-Kister polynomials. The thermodynamic properties of liquid alloys are described using the associate solution model. Compound Energy Formalism is used to describe the thermodynamic properties of Laves C15 and C36 phases and order-disorder transformations L1 2 -A1 and B2-A2 by applying of the corresponding two-sublattice models. The CoTi 2 compound is treated as stoichiometric. The phase diagram, coordinates of invariant equilibria, and thermodynamic properties of liquid and solid phases are calculated. Metastable phase transformations with the participation of supercooled liquid alloys and boundary solid solutions are analyzed.

Alkane mixtures are important chemicals used in different fields. The pρTx data of the mixtures are essential for the establishment of the equation of state. In this work, the liquid densities of cyclopentane/ n -octane mixtures at temperatures from 293.15 K to 363.15 K and at pressures up to 70 MPa were reported for the first time. The measurements were carried out using the experimental system based on the vibrating tube method. The combined expanded uncertainty for the present density measurement was evaluated to be less than 0.8 kg·m −3 . Experimental density data of the cyclopentane/ n -octane mixtures were fitted as the modified Tammann–Tait equation. The derived thermodynamic properties including isothermal compressibility ( k T ) and thermal expansivity ( α p ) were determined from the modified Tammann–Tait equation, and the results were analyzed. In addition, the PC-SAFT equation combined with Berthelot–Lorentz mixing rule was used to predict the densities of the mixtures, and the results show that the PC-SAFT equation can give good results for cyclopentane/ n -octane mixtures when the binary interaction coefficient set to zero.

Aluminum alloys are among the most widely used non-ferrous structural materials in industry, but their insufficient heat resistance severely restricts their application expansion in high-end scenarios, particularly in the aerospace field. As a crucial branch of next-generation heat-resistant aluminum alloys, the Al-Ce series alloys rely on the optimized design of alloying elements to enhance their heat resistance and comprehensive mechanical properties. Based on first-principles calculations using density functional theory (DFT), this study systematically investigated the effects of La and Nd single doping and co-doping on the crystal structure, elastic mechanical properties, lattice dynamics, thermodynamic properties, and electronic structure of the Al11Ce3 phase. The results demonstrate that all five doped phases exhibit dynamic and thermodynamic stabilities; among them, the Al11(Ce, La)3 phase shows the highest shear modulus (47.7 GPa), Vickers hardness (8.54 GPa), and Debye temperature (409 K). Furthermore, the synergistic doping of La and Nd can improve the metallicity and ductility of the alloy while maintaining high stiffness. Calculations on electronic properties further reveal the mixed bonding characteristics of Al-RE covalent bonds and metallic bonds, as well as their intrinsic correlation with mechanical property indicators. Our systematic study based on DFT calculations provides theoretical support for regulating the key strengthening phases of Al-Ce-based heat-resistant alloys through rare earth composite microalloying.

Rhodanese, the primary cyanide-detoxifying enzyme, plays a crucial role in mitigating the harmful effects of cyanide present in various industrial waste materials, such as battery manufacturing effluents. The bioremediation of cyanide-contaminated environments relies on efficient detoxification mechanisms, making rhodanese a valuable enzyme for biotechnological applications. This research aimed to investigate the biochemical properties of purified rhodanese produced by Aspergillus welwitschiae LOT1, a fungal strain with promising cyanide detoxification capabilities. The purified rhodanese was obtained through fermentation, precipitation, and chromatographic separations, resulting in a homogeneous band of approximately 58 kDa with a specific activity of 374 RU/mg, 28-fold purification, and 14% recovery. The enzyme exhibited optimal cyanide detoxification at pH 7 and 60 °C, with stability observed between 30 and 50 °C and pH 8–10. All metal ions examined except for Cu 2+ enhanced the cyanide-degrading ability of rhodanese. Notably, the enzyme demonstrated a high substrate preference for Na 2 S 2 O 3 and followed a first-order kinetic model and free energy, ΔG of 61.3 kJ/mol, making it a promising candidate for biotechnological applications. Overall, this study provides valuable insights into the biochemical properties of rhodanese from A. welwitschiae LOT1, highlighting its potential for efficient cyanide detoxification and bioremediation.

Miniature multi-stage reciprocating compressor is the core component in the on-board continuous high-pressure gas supply system. Intercoolers play an important role in determining the thermodynamic performance of multi-stage reciprocating compressor. However, adequate inter-stage volume cannot be provided to miniature multi-stage reciprocating compressor due to the restriction of compacted dimension. Understanding the thermodynamic performance with insufficient inter-stage volume is the key issue for design and application of miniature multi-stage reciprocating compressor. However, the previous work focused on the thermodynamic process in single-stage cylinder, the proposed model cannot predict the real-time thermodynamic process in intercoolers. In this paper, stage-in-series thermodynamic model has been established by connecting the multi-stage cylinders through the intercoolers and the internal transient heat transfer was emphasized. The in-cylinder and in-intercooler thermodynamic properties have been numerically analyzed under insufficient inter-stage volumes. Experimental investigation on compressor performance has been carried out by varying the intercooler channel diameter. The results show that insufficient inter-stage volumes bring about the abnormal movement of suction and discharge valves. Pressure peak in former-stage cylinders increases when the inter-stage volume decreases, which results in obvious increase in frictional loss and power consumption. This study provides significant references for design optimization of miniature multi-stage reciprocating compressor. Furthermore, the proposed methods can be applied to large-scale reciprocating compressor for improving efficiency and reducing power consumption.

This paper analyzes how the generalized uncertainty principle (GUP) affects the thermodynamic properties in a regular black hole spacetime in the context of f(Q,BQ) symmetric teleparallel gravity, with an arbitrary action f as a function of non-metric scalar Q and the boundary BQ. We analyze a GUP-influenced semi-classical technique in regular black hole spacetime that incorporates the quantum tunneling mechanism. The GUP-influenced temperature results show that the GUP term reduced the vector particles’ radiation in the context of f(Q,BQ) gravity. Moreover, we explore the GUP-influenced entropy as well as the GUP-influenced emission energy, it can help to explain the complex interactions between quantum gravity and astrophysics and highlights the important role of GUP-influenced thermodynamic properties (Hawking temperature, entropy and emission energy) in regular black hole spacetime in the context of f(Q,BQ) gravity. We graphically analyze the effects of different parameters on black hole geometry.

The assessment of the Co-Zr system was carried out in the frameworks of the CALPHAD-method. Composition dependence of the excess Gibbs energy of liquid alloys and solid solutions in the system was described using Redlich–Kister polynomials. Compound Energy Formalism was used to describe the thermodynamic properties of intermetallic compounds. The current assessment takes into account a complete set of experimental data on the thermodynamic properties of the phases and phase equilibria. The phase diagram, coordinates of invariant equilibria, and thermodynamic properties of liquid and solid phases are calculated.

A full complement of standard state thermodynamic properties (ΔfG298.1°, ΔaGT,io, S298.1o, and CPo) has been determined for a magnesian chamosite [Fe-Chl(W)] and a ferroan clinochlore [Mg-Chl] investigated by calorimetry and low-temperature hydrothermal experiments; this makes these two samples the only natural chlorites whose complete set of thermochemical properties have been reported. ΔfG298.1o for Mg-Chl and Fe-Chl (W) have been determined to be -8161.76 ± 32.50 and -7278.97 ± 21.50 kJ/mol, respectively. Ternary molecular chlorite solid solution modeling approaches have been developed for Al-rich and Si-rich chlorites; unlike available atomic site-mixing chlorite solid-solution models, a molecular model obviates the need for the adoption of a putative structural chemistry. The calculated excess entropy of mixing in the ternary system exhibits a curvilinear dependence on composition and at 25 °C, Gssex vary from about -72 to 413 kJ/mol implying a significant deviation from ideality. The effect of di-trioctahedral substitutions was evaluated by modeling the solid solutions in the quaternary amesite-chamosite-clinochlore-sudoite system for aluminous chlorites; excess functions (Sex, Gex) calculated for these quaternary and ternary solid solutions are marginally different, inherently validating the ternary model. The molecular solid solution model further unmasks significant deficiencies in the available database of standard state thermodynamic properties of chlorites. Finally, pursuant to the recent recognition that green rusts probably play significant roles in the cycling of iron through sedimentary sequences, the neoformation of authigenic iron chlorites from green rusts has been examined; green rusts will readily transform to berthierine and Fe-chlorites except under oxidizing conditions atypical of aquatic environments and ferrugineous sediments.

We study the potential of X(3872) at finite temperature in the Born- Oppenheimer approximation under the assumption that it is a tetraquark. We argue that, at large number of colors, it is a good approximation to assume that the potential consists in a real part plus a constant imaginary term. The real part is then computed adapting an approach by Rothkopf and Lafferty and using as input lattice QCD determinations of the potential for hybrids. This model allows us to qualitatively estimate at which temperature range the formation of a heavy tetraquark is possible, and to propose a qualitative picture for the dissociation of the state in a medium. Our approach can be applied to other suggested internal structures for the X(3872) and to other exotic states.