Search Results (969)

To accommodate the extreme thermodynamic effects and erosion damage in throttling equipment for ultra-high-pressure natural gas wells (175 MPa), a coupled multiphase flow erosion numerical model for nozzles was established. This model incorporates a real gas compressibility factor correction and is based on the renormalized k-ε RNG (Renormalization Group k-epsilon model, a turbulence model that simulates the effects of vortices and rotation in the mean flow by modifying turbulent viscosity) turbulence model and the Discrete Phase Model (DPM, a multiphase flow model based on the Eulerian–Lagrangian framework). The study revealed that the nozzle flow characteristics follow an equal-percentage nonlinear regulation pattern. Choked flow occurs at the throttling orifice throat due to supersonic velocity (Ma ≈ 3.5), resulting in a mass flow rate governed solely by the upstream total pressure. The Joule–Thomson effect induces a drastic temperature drop of 273 K. The outlet temperature drops below the critical temperature for methane hydrate phase transition, thereby presenting a substantial risk of hydrate formation and ice blockage in the downstream outlet segment. Erosion analysis indicates that particles accumulate in the 180° backside region of the cage sleeve under the influence of secondary flow. At a 30% opening, micro-jet impact causes the maximum erosion rate to surge to 3.47 kg/(m²·s), while a minimum erosion rate is observed at a 50% opening. Across all opening levels, the maximum erosion rate consistently concentrates on the oblique section of the plunger front. Results demonstrate that removing the front chamfer of the plunger effectively improves the internal erosion profile. These findings provide a theoretical basis for the reliability design and risk prevention of surface equipment in deep ultra-high-pressure gas wells. Full article

The utilisation of empirical correlations for the estimation of thermodynamic functions is a valuable approach for reducing experimental effort and for validating existing data. Established correlations and group contribution methods provide reliable heat capacity estimates for simple organic compounds. The present work assesses the extent of deviations introduced by employing conventional heat capacity correlations for diols. For this purpose, heat capacity differences between the solid, liquid and gas phases are evaluated based on experimentally determined vapour pressures, enthalpies of vaporisation, heat capacities in the solid and liquid phases, and quantum chemical calculations. It is demonstrated that the structural characteristics of diols result in a significant overestimation of heat capacities when conventional empirical methods are applied. Deviations in the range of 30–50 J·K⁻¹·mol⁻¹ were observed when compared to consistent experimental data. As part of the evaluation, new group contribution parameters were developed for calculating heat capacities in the solid and liquid phases. Based on these improved data, inconsistencies in literature values for enthalpies of vaporisation (on the order of 10–15 kJ mol⁻¹) could be resolved. Furthermore, a new correlation was derived that allows for the reliable prediction of enthalpies of vaporisation for α,ω-alkanediols from pentanediol to decanediol. The resulting data provide significant advantages for the design of technical processes involving diols as renewable sources and for the accurate modelling of their phase behaviour. Full article

Adsorption of multicomponent mixtures on solid substrates is essential to numerous technological processes and provides key insights into surface phenomena. Despite advancements in theoretical modeling, many approaches still assume that each adsorbate occupies a single site, thereby neglecting important effects arising from molecules that span multiple adsorption sites. In this work, we broaden the theoretical description of such systems by considering the adsorption of j distinct polyatomic species on triangular lattices. Our approach is based on (i) exact thermodynamic results for polyatomic gases on one-dimensional lattices, extended here to account for substrates with higher coordination numbers, and (ii) the “0D cavity” functional theory originally developed by Lafuente and Cuesta, which reduces to the well-known Guggenheim–DiMarzio model in the limit of rigid rods. As a case study, we explore the behavior of a three-component system consisting of dimers, linear trimers, and triangular trimers adsorbing onto a triangular lattice. This model captures the interplay between structural simplicity, multisite occupancy, configurational diversity, and competition for space, key factors in many practical scenarios involving size-asymmetric molecules. We characterize the system using total and partial isotherms, energy of adsorption, and configurational entropy of the adsorbed phase. To ensure the reliability of our theoretical predictions, we perform Monte Carlo simulations, which show excellent agreement with the analytical approaches. Our findings demonstrate that even complex adsorption systems can be efficiently described using this generalized framework, offering new insights into multicomponent surface adsorption. Full article

The modeling of the enthalpy of mixing in binary alloys is essential to thermodynamic assessments and computational alloy design, particularly in data-scarce systems where experimental measurements are limited or incomplete. In this work, we propose a machine learning framework for the prediction of mixing enthalpy in binary alloys under conditions of limited data availability. The method integrates symmetry-augmented embeddings, which enforce physical invariances such as element permutation and compositional mirroring, ensuring consistency across chemically equivalent representations and capturing chemically meaningful similarities between elements, thereby supporting knowledge transfer across alloy systems. To account for data uncertainty and improve trust in predictions, we incorporate Bayesian neural networks, enabling the estimation of predictive confidence, especially in composition ranges lacking experimental data. The model is trained jointly across multiple binary alloy systems, allowing it to share structural insights and improve prediction quality in data-limited concentration intervals. The method achieves a reduction in mean absolute error by more than a factor of eight compared with the classical Miedema model (0.53 kJ·mol⁻¹ vs. 4.27 kJ·mol⁻¹) while maintaining consistent accuracy even when trained on only 25% of the experimental measurements, confirming its robustness thanks to cross-alloy knowledge transfer and symmetry-based data augmentation. We evaluate the method on a benchmark dataset containing both fully and partially characterized binary alloy systems and demonstrate its effectiveness in interpolating and extrapolating enthalpy values while providing reliable uncertainty estimates. The results highlight the value of incorporating domain-specific symmetries and uncertainty-aware learning in data-driven material modeling and suggest that this approach can support predictive thermodynamic assessments even in under-sampled systems. Full article

The Xiaobaihegou fluorite deposit is located in the southwest of the Altyn-Tagh Orogen, NW China. However, the provenance, thermodynamic properties, and enrichment mechanisms of the ore-forming fluids in this deposit remain unclear. Fluorite mineralization primarily occurs in the vicinity of the contact zone between the granite and the wall rocks. The zircon U-Pb age of the alkali-feldspar granite in the Xiaobaihegou fluorite deposit is 482.3 ± 4.1 Ma. The ore-hosting lithologies are mainly calcareous rock series of the Altyn Group. The ore bodies are controlled by NE-trending faults and consist primarily of veined, brecciated, massive, and banded ores. The ore mineral assemblage is primarily composed of calcite and fluorite. The rare earth element (REE) patterns of fluorite and calcite in the Xiaobaihegou deposit exhibit right-dipping LREE enrichment with distinct negative Eu anomalies, which closely resemble those of the alkali-feldspar granite. This similarity suggests that the REE distribution patterns of fluorite and calcite were likely inherited from the pluton. The ore-forming process can be divided into an early stage and a late stage. The massive ores formed in the early stage contain mainly gas-rich two-phase fluid inclusions and CO₂-bearing three-phase inclusions, with homogenization temperatures ranging from 235 °C to 426 °C and salinities from 28.59% to 42.40% NaCl equivalent. In the late stage, brecciated and stockwork ores were formed. They host liquid-rich two-phase and gas-rich two-phase fluid inclusions, with homogenization temperatures ranging from 129 °C to 350 °C and salinities from 0.88% to 21.61% NaCl equivalent. The results of hydrogen and oxygen isotope studies indicate that the ore-forming fluids were derived from a mixture of magmatic–hydrothermal and meteoric water. Fluorite precipitation in the early stage was mainly due to the mixing of magmatic–hydrothermal solution and meteoric water, as well as a water–rock reaction. In the late stage, fluid mixing further occurred, resulting in a decrease in temperature and the formation of brecciated and stockwork ores. The ⁸⁷Sr/⁸⁶Sr and ¹⁴³Nd/¹⁴⁴Nd ratios of fluorite from the deposit range from 0.71033 to 0.71272 and 0.511946 to 0.512073, respectively, indicating that the ore-forming material originates from the crust. Based on the ore-forming characteristics, it is proposed that Ca may be primarily leached from the strata formation, while F may predominantly originate from magmatic–hydrothermal solutions. The formation of fluorite deposits is closely related to the transition of the Central Altyn-Tagh Block and Qaidam Block from a compressional orogenic environment to an extensional tectonic environment. Full article

This study investigates the hot deformation behaviour and microstructural evolution of two AISI 430 ferritic stainless steel variants: 0A (basic) and 1C (modified). These variants primarily differ in chemical composition, with 0A containing higher austenite-stabilizing elements (C, N) compared to 1C, which features lower interstitial content and slightly higher Si and Cr. This research aimed to optimize hot rolling conditions for enhanced forming properties. Uniaxial hot compression tests were conducted using a Gleeble thermo-mechanical system between 850 and 990 °C at a strain rate of 3.3 s⁻¹, simulating industrial finishing mill conditions. Analysis of flow curves, coupled with detailed microstructural characterization using electron backscatter diffraction, revealed distinct dynamic restoration mechanisms influencing each material’s response. Thermodynamic simulations confirmed significant austenite formation in both materials within the tested temperature range, notably affecting their deformation behaviour despite their initial ferritic state. Material 0A consistently exhibited a strong tendency towards dynamic recrystallization (DRX) across a wider temperature range, particularly at 850 °C. DRX led to a microstructure with a high concentration of low-angle grain boundaries and sharp deformation textures, actively reorienting grains towards energetically favourable configurations. However, under this condition, DRX did not fully complete the recrystallization process. In contrast, material 1C showed greater activity of both dynamic recovery and DRX, leading to a much more advanced state of grain refinement and recrystallization compared to 0A. This indicates that the composition of 1C helps mitigate the strong influence of the deformation temperature on the crystallographic texture, leading to a weaker texture overall than 0A. Full article

In this paper, we introduce Kluitenberg’s formulation of non-equilibrium thermodynamics with internal variables in the context of a Riemannian space, as required by Einstein’s general relativity. Using the formulation of the second law of thermodynamics in general coordinates with a pseudo-Euclidean metric, we derive a Levi-Civita-like energy tensor and propose a generalization of the second law within a Riemannian space, in agreement with Tolman’s approach. In addition, we determine the expression for the entropy density in a general Riemannian space and identify the new variables upon which it depends. This allows us to deduce, within this framework, the equilibrium inelastic and viscous stress tensors as well as the entropy production. These expressions are consistent with the principle of general covariance and Einstein’s equivalence principle. Full article

We investigate the statistical entropy of black holes within the framework of the generalized uncertainty principle (GUP) by employing effective metrics that incorporate leading-order and all-order quantum gravitational corrections. We construct three distinct effective metrics induced by the GUP, which are derived from the GUP-corrected temperature, entropy, and all-order GUP corrections, and analyze their impact on black hole entropy using ’t Hooft’s brick wall method. Our results show that, despite the differences in the effective metrics and the corresponding ultraviolet cutoffs, the statistical entropy consistently satisfies the Bekenstein–Hawking area law when expressed in terms of an invariant (coordinate-independent) distance near the horizon. Furthermore, we demonstrate that the GUP naturally regularizes the ultraviolet divergence in the density of states, eliminating the need for artificial cutoffs and yielding finite entropy even when counting quantum states only in the vicinity of the event horizon. These findings highlight the universality and robustness of the area law under GUP modifications and provide new insights into the interplay between quantum gravity effects and black hole thermodynamics. Full article

Levitation techniques reduce the available heterogeneous nucleation sites and provide stable access to deeply undercooled melts. However, some samples have repeatably demonstrated that, in the presence of strong stirring, solidification may be induced at moderate, sub-critical undercoolings. Dynamic nucleation is a mechanism by which solidification may be induced through flow effects within a sub-critically undercooled melt. In this mechanism, collapsing cavities within the melt produce very high-pressure shocks, which shift the local melting temperature. In these regions of locally shifted melt temperatures, thermodynamic conditions enable nuclei to grow and trigger solidification of the full sample. By deepening the local undercooling, dynamic nucleation enables solidification to occur in conditions where classical nucleation does not. Dynamic nucleation has been observed in several zirconium and zirconium-based samples in the Electromagnetic Levitator onboard the International Space Station (ISS-EML). The experiments presented here address conditions in which a zirconium sample alloyed with 2.5 atomic percent niobium spontaneously solidifies during electromagnetic levitation experiments with strong melt stirring. In these experimental conditions, classical nucleation predicts the sample to remain liquid. This solidification behavior is consistent with the solidification behavior observed in prior experiments on pure zirconium. Full article

Understanding the early-stage physical interactions between polymeric membranes and supersaturated salt solutions is crucial for advancing membrane-assisted crystallization (MCr) processes. In this study, we employed molecular dynamics (MD) simulations to investigate the short-term morphological response of an isotactic polypropylene (PP) membrane in contact with LiF solutions at different concentrations (5.8 M and 8.9 M) and temperatures (300–353 K), across multiple time points (0, 150, and 300 ns). These data were used as input for computational fluid dynamics (CFD) analysis to evaluate structural descriptors of the membrane, including tortuosity, connectivity, void fraction, anisotropy, and deviatoric anisotropy, under varying thermodynamic conditions. The results show subtle but consistent rearrangements of polymer chains upon exposure to the hypersaline environment, with a marked reduction in anisotropy and connectivity, indicating a more compact and isotropic local structure. Surface charge density analyses further suggest a temperature- and concentration-dependent modulation of chain mobility and terminal group orientation at the membrane–solution interface. Despite localized rearrangements, the membrane consistently maintains a net negative surface charge. This electrostatic feature may influence ion–membrane interactions during the crystallization process. While these non-reactive, short-timescale simulations do not capture long-term degradation or fouling mechanisms, they provide mechanistic insight into the initial physical response of PP membranes under MCr-relevant conditions. This study lays a computational foundation for future investigations bridging atomistic modeling and membrane performance in real-world applications. Full article

Introducing an additional term into the thermodynamic potential density of the quark matter system, as required for thermodynamic consistency, resolves the inconsistency that arises in the conventional perturbative quantum chromodynamics (QCD) model. In this work, we use a revised, thermodynamically consistent perturbative QCD model to compute the stability window and equation of state of up-down ($ud$) quark matter at zero temperature. Our results indicate that the measured tidal deformability for GW170817 places an upper limit on the maximum mass of $ud$ quark stars, but does not rule out the possibility of such stars with a mass of about two solar masses. However, when the maximum mass of $ud$ quark stars significantly exceeds two solar masses, such as the compact object with a mass in the range of 2.50–2.67 $M_{\odot }$ observed in the GW190814 event, it cannot be identified as a $ud$ quark star according to the revised perturbative QCD model. Full article

In this position paper, we argue that the conventional understanding of ‘information’ (as generally conceived in science, in a digital fashion) is overly simplistic and not consistently applicable to living systems, which are open systems that cannot be reduced to any kind of ‘portion’ (building block) ascribed to the category of quantity. Instead, it is a matter of relationships and qualities in an indivisible analogical (and ontological) relationship between any presumed ‘software’ and ‘hardware’ (information/matter, psyche/soma). Furthermore, in biological systems, contrary to Shannon’s definition, which is well-suited to telecommunications and informatics, any kind of ‘information’ is the opposite of internal entropy, as it depends directly on order: it is associated with distinction and differentiation, rather than flattening and homogenisation. Moreover, the high degree of structural compartmentalisation of living matter prevents its energetics from being thermodynamically described by using a macroscopic, bulk state function. This requires the Second Principle of Thermodynamics to be redefined in order to make it applicable to living systems. For these reasons, any static, bit-related concept of ‘information’ is inadequate, as it fails to consider the system’s evolution, it being, in essence, the organized coupling to its own environment. From the perspective of quantum field theory (QFT), where many vacuum levels, symmetry breaking, dissipation, coherence and phase transitions can be described, a consistent picture emerges that portrays any living system as a relational process that exists as a flux of context-dependent meanings. This epistemological shift is also associated with a transition away from the ‘particle view’ (first quantisation) characteristic of quantum mechanics (QM) towards the ‘field view’ possible only in QFT (second quantisation). This crucial transition must take place in life sciences, particularly regarding the methodological approaches. Foremost because biological systems cannot be conceived as ‘objects’, but rather as non-confinable processes and relationships. Full article

High-titanium steel contains an elevated titanium content, which promotes the formation of abundant non-metallic inclusions in molten steel at high temperatures, including titanium oxides, sulfides, and nitrides. These inclusions adversely affect continuous casting operations and generate substantial internal/surface defects in cast slabs, ultimately compromising product performance and service reliability. Therefore, stringent control over the size, distribution, and population density of inclusions is imperative during the smelting of high-titanium steel to minimize their detrimental effects. In this paper, samples of high titanium steel (0.4% Ti, 0.004% N) casting billets were analyzed by industrial test sampling and full section comparative analysis of the samples at the center and quarter position. Using the Particle X inclusions, as well as automatic scanning and analyzing equipment, the number, size, location distribution, type and morphology of inclusions in different positions were systematically and comprehensively investigated. The results revealed that the primary inclusions in the steel consisted of TiN, TiS, TiC and their composite forms. TiN inclusions exhibited a size range of 1–5 µm on the slab surface, while larger particles of 2–10 μm were predominantly observed in the interior regions. Large-sized TiN inclusions (5–10 μm) are particularly detrimental, and this problematic type of inclusion predominantly concentrates in the interior regions of the steel slab. A gradual decrease in TiN inclusion number density was identified from the surface toward the core of the slab. Thermodynamic and kinetic calculations incorporating solute segregation effects demonstrated that TiN precipitates primarily in the liquid phase. The computational results showed excellent agreement with experimental data regarding the relationship between TiN size and solidification rate under different cooling conditions, confirming that increased cooling rates lead to reduced TiN particle sizes. Both enhanced cooling rates and reduced titanium content were found to effectively delay TiN precipitation, thereby suppressing the formation of large-sized TiN inclusions in high-titanium steels. Full article

We present a thermodynamically consistent energetic variational model for active nematics driven by ATP hydrolysis. Extending the classical Toner–Tu framework, we introduce a chemo-mechanical coupling mechanism in which the self-advection and polarization dynamics are modulated by the ATP hydrolysis rate. The model is derived using an energetic variational approach that integrates both chemical free energy and mechanical energy into a unified energy dissipation law. The reaction rate equation explicitly incorporates mechanical feedback, revealing how active transport and alignment interactions influence chemical fluxes and vice versa. This formulation not only preserves consistency with non-equilibrium thermodynamics but also provides a transparent pathway for modeling energy transduction in active systems. We also present numerical simulations demonstrating the positive energy transduction under a specific choice of model parameters. The new modeling framework offers new insights into energy transduction and regulation mechanisms in biologically related active systems. Full article

We investigated the thermodynamic topology of quantum-corrected AdS-Reissner-Nordström black holes in Kiselev spacetime using non-extensive entropy formulation derived from Loop Quantum Gravity (LQG). Through systematic analysis, we examined how the Tsallis parameter $\lambda$ influences topological charge classification with respect to various equation of state parameters. Our findings revealed a consistent pattern of topological transitions: for $\lambda =0.1$, the system exhibited a single topological charge $(\omega =-1)$ with total charge $W=-1$, as $\lambda$ increased to 0.8, the system transitioned to a configuration with two topological charges $(\omega =+1,-1)$ and total charge $W=0$. When $\lambda =1$, corresponding to the Bekenstein–Hawking entropy limit, the system displayed a single topological charge $(\omega =+1)$ with $W=+1$, signifying thermodynamic stability. The persistence of this pattern across different fluid compositions—from exotic negative pressure environments to radiation—demonstrates the universal nature of quantum gravitational effects on black hole topology. Full article