Search Results (474)

Hydrophobic eutectic solvent systems (ESSs) were prepared and characterized using temperature-dependent thermophysical and transport property measurements, supported by thermal analysis. The investigated systems comprise terpene-based mixtures, menthol:octanoic acid (1:2) and menthol:decanoic acid (1:1), and thymol-based mixtures, thymol:butanol (1:1), thymol:hexanol (1:1), thymol:octanoic acid (1:1), and thymol:oleic acid (1:1), as well as salt-containing ESSs based on tetrabutylphosphonium bromide (TBPBr), TBPBr:octanoic acid (1:1), and TBPBr:lauric acid (1:1). Density, dynamic viscosity, and electrical conductivity were measured at atmospheric pressure (p = 0.1 MPa) over 293.15–313.15 K. From density data, molar volumes and isobaric thermal expansion coefficients were calculated. The temperature dependence of viscosity was correlated with both Arrhenius and Vogel–Fulcher–Tammann equations. Conductivity results were used to compute molar conductivities, and the coupled conductivity–viscosity behavior was assessed via Walden analysis to quantify deviations from ideal electrolyte behavior and estimate ionicity. Thermal behavior and stability were evaluated by differential scanning calorimetry (DSC) and simultaneous thermogravimetric analysis (TG/DSC). The resulting dataset enables a consistent comparison of volumetric, flow, and ion transport descriptors across fully molecular terpene-based mixtures and TBPBr-containing systems. Overall, the combined transport descriptors, including Walden analysis, provide a practical framework for distinguishing molecular from salt-containing hydrophobic ESS families and support formulation selection for temperature-dependent applications, particularly in biphasic extraction processes. Full article

The Fused Filament Fabrication (FFF) process has established itself as a key technology in prototyping and development and has garnered increasing interest in academic research. A substantial body of research on the FFF process has focused on the influence of process parameters on the resultant material/part properties. The thermal history of the printed part has proven itself as one of the most important factors in the printing process. It influences warping behavior, dimensional accuracy, build plate adhesion, as well as the mechanical properties of the finished part. A key requirement for understanding the influence of thermal history is the knowledge of the thermal properties of the considered material. In this study, the temperature-dependent thermal properties (isobaric heat capacity, thermal conductivity and density) of an unfilled polyamide 6 material for 3D printing are provided. Special attention is given to discussing the challenges associated with measuring these properties, particularly regarding how well the measured values represent the actual conditions during the printing process. Full article

Polyhalite, K₂SO₄•MgSO₄•2CaSO₄•2H₂O, a ternary evaporite mineral, is commonly found in evaporitic rock salt strata, where it acts as an indicator mineral for potash evaporite deposits. As a directly exploitable mineral potash fertilizer, polyhalite serves as an important substitute for potassium resources. The thermodynamic properties of polyhalite remain poorly characterized experimentally; consequently, current estimates predominantly rely on predictive modeling and indirect experimental approaches. The Raman spectra of free SO₄²⁻ vibrational modes in various sulfate minerals are sensitive to the local symmetry and hydrogen-bonding environment within crystal hydrates, and are directly influenced by the surrounding crystal field. This sensitivity makes Raman spectroscopy a powerful tool for investigating and identifying the crystal structures of sulfate minerals. In this work, the thermodynamic and Raman vibrational properties of polyhalite were investigated using density functional theory (DFT). Phonon calculations at the optimized geometry were employed to compute polyhalite’s key thermodynamic properties—specific heat, entropy, enthalpy, Gibbs free energy, and Debye temperature—over a temperature range of 0–1000 K. The results showed that: (1) the computed volume exhibited minimal error, approximately 0.87%, compared to experimental data; (2) the calculated values for the isobaric heat capacity and entropy were 420.72 and 531.39 J·mol⁻¹·K⁻¹ at 298.15 K, respectively; and (3) the calculated value for the free energy of formation at 298.15 K was −5670 kJ·mol⁻¹. The computed Raman spectrum results showed that the typical spectral features of polyhalite are: (1) ν1 for 1024 cm⁻¹, symmetric stretching mode; (2) ν2 for 464 cm⁻¹, symmetry bending mode; and (3) ν4 for 627 cm⁻¹, anti-symmetry bending mode. Full article

In this study, a comprehensive assessment of pesticide residues in fruits, vegetables, and derived products collected between 2022 and 2025 within the Apulia and Basilicata regions (Southern Italy) is reported. The analytical workflow combined QuEChERS extraction with Gas Chromatography coupled to Triple Quadrupole Mass Spectrometry (GC-QqQ-MS/MS) and Ultra-High-Performance Liquid Chromatography coupled to Heated Electrospray Ionization-Quadrupole Orbitrap Mass Spectrometry (UHPLC-HESI-Q-Orbitrap-MS). A total of 198 samples were analyzed, including fruits (51%), vegetables (35%), and processed products (14%). Approximately 60% of the samples originated from large-scale distribution networks (EU and non-EU imports), while 40% were derived from local production in Apulia and Basilicata. Validation parameters for both methods met the SANTE/11312/2021 and Commission Implementing Regulation (EU) 2021/808 performance requirements. Results showed that 76.8% of samples were free of quantifiable pesticides, while 23.2% contained residues below EU maximum limits, confirming high compliance and effective regional agronomic management in Apulia and Basilicata. The estimated daily intake and chronic hazard index values were below 100%, across all population groups, confirming the absence of chronic dietary risk. The integration of GC-QqQ-MS/MS and UHPLC-HESI-Q-Orbitrap-MS platforms ensured comprehensive chemical coverage and high selectivity, providing an effective regional surveillance model aligned with EU “Farm to Fork” food safety purposes. Full article

Modern web mapping technologies implement web standards that make the visualization of geoscience data on the web possible using various methods, offering a high degree of customizability for creating web maps. In meteorology, synoptic surface weather charts serve as crucial products to communicate observed surface weather at a point in time. To convey such information, these maps implement complex symbology, such as a multi-element surface station model symbol to indicate station data, isobars, and special line symbology to visualize weather fronts. Synoptic messages (SYNOP standard numerical code by WMO) are periodic meteorological reports of weather observations, exchanged by national meteorological services around the globe. This study focuses on visualizing surface weather data decoded from SYNOP reports. The paper introduces an open-source JavaScript module, which handles data decoding and dynamic symbol generation, using a WMO-compliant method for creating station model vector symbols for observational GeoJSON data on the client-side, in an interactive web mapping environment. Its output is compatible with popular, open-source web mapping libraries. It runs Python in the browser with Pyodide and makes use of the Web Workers API for parallelization, speeding up the decoding and visualization process without blocking the user interface thread. The developed module intends to help with easy representation of surface weather observations on web maps used in meteorology, which can also be implemented in a dynamically updated server–client architecture. The code is presented with a ready-to-use wrapper for Leaflet. Full article

Secondary electrospray ionization mass spectrometry (SESI-MS) has emerged as a powerful technique for the real-time, non-invasive analysis of volatile organic compounds (VOCs) in complex matrices, such as exhaled breath and microbial volatilomes. However, its transition to routine application is hindered by significant challenges in absolute quantification, unambiguous identification, and standardization. This review provides a comprehensive overview of these limitations and the emerging solutions proposed to overcome them. Matrix effects, including gas-phase ion suppression and C-trap competition, are examined alongside mitigation strategies such as spectral stitching and standard addition. To enhance quantification stability, advanced standard delivery systems and dynamic quality control protocols are evaluated. The identification bottleneck—stemming from the absence of chromatographic separation—is addressed through the use of curated databases and advanced fragmentation techniques, such as incremental quadrupole acquisition to resolve overlapping spectra (IQAROS), to resolve isobaric interferences. Furthermore, the role of chemometrics in extracting biological fingerprints is discussed. Finally, the need for harmonized reporting standards and multicenter validation is emphasized to ensure cross-study reproducibility. Resolving these methodological gaps is essential for the clinical and industrial translation of SESI-MS. Full article

Eclogites exhumed from subduction channels are pivotal for deciphering the thermal structure of continental subduction zones. However, heterogeneities in bulk-rock composition and evolutionary history within the subduction channel can lead to variations in petrographic textures and elemental characteristics among eclogites. Therefore, investigating the pressure–temperature (P-T) evolution of eclogites from different outcrops is crucial for refining dynamic models of convergent plate boundaries. The Western Dabie Mountain represents an ideal locality for studying the petro-thermodynamics of continental subduction channels. This study focuses on samples collected from the Dongyuemiao area, situated at the boundary between the high-pressure and ultrahigh-pressure metamorphic belts in the Western Dabie. We integrate petrographic observations, mineral chemistry, phase equilibrium modeling, Zr-in-rutile thermometry and hornblende-plagioclase thermobarometry to constrain the P-T evolution of the eclogite. The samples exhibit a consistent mineral assemblage: garnet + omphacite + amphibole + quartz + phengite, with accessory minerals including rutile and titanite. Garnet grains display characteristic “cloudy-core” and “atoll” textures. Major and trace element analyses of large garnet porphyroblasts reveal pronounced growth zoning in divalent cations, with cores showing enrichment in light rare earth elements (LREEs). Based on phase equilibrium modeling and calculated isopleths for garnet (Ca, Mg) and phengite (Si content), we interpret that the garnet core mineral assemblage (glaucophane + rutile + sphene) records a blueschist-facies metamorphic stage, situated near the rutile-titanite transition. A prograde P-T path is reconstructed, comprising an initial stage of isobaric heating (from ~480 °C at 20 kbar to ~550 °C at 21 kbar), followed by an isothermal compression to the Pmax stage (from ~550 °C at 21 kbar to ~575 °C at 26 kbar). Subsequent retrograde evolution is characterized by decompression and cooling, with symplectite formation recording conditions of ~570 °C and 13 kbar. This study demonstrates that the reconstructed P-T path for the Dongyuemiao eclogites shows stepped geothermal gradient for the prograde stage, and that fluid activity during exhumation resulted from a combination of internal and external factors. Full article

Polyethylene glycols (PEGs) are emerging as superior and accessible phase change materials and heat transfer fluids, offering improved thermal properties over conventional thermal oils to meet the demand for innovative, sustainable energy solutions. While general research on PEG performance is still scarce, this paper contributes relevant experimental data. As part of a broad investigation into PEG and PEG-based nanocolloids, this experiment helps to clarify the true potential of these new fluids by outlining both their key advantages and their operational limitations. Consequently, PEG 200 and two PEG 200 + PEG 400 mixtures were considered as base fluids for manufacturing MWCNT nanocolloids, resulting in 15 samples that were thoroughly investigated in terms of density, viscosity and isobaric heat capacity variation with both nanoparticle concentration and temperature. Results revealed that nanocolloid density follows the basic rules for nanoparticle-enhanced fluids, with moderate increase with nanoparticle addition and temperature. Viscosity increased with MWCNT concentration and decreased with temperature, while isobaric heat capacity upsurges with nanoparticle addition. These findings are critical, as they can shed some light into the practical benefits, while clearly explaining the potential drawbacks, of employing these novel fluids in heat transfer applications. Full article

Mass spectrometry-based analysis of post-translational modifications (PTMs) is a key strategy for characterizing protein regulation and identifying disease-associated targets, with endogenous PTMs serving as biomarkers for disease diagnosis and therapeutic response. More recently, chemical proteomic strategies have adapted PTM-focused workflows to measure engagement of covalent and photoactivatable small-molecule probes, expanding the scope of ligand discovery for these disease-associated targets. This review provides an overview of mass spectrometry-based PTM analysis workflows, including LC–MS/MS acquisition and post-acquisition data processing, with an emphasis on how modification-specific physicochemical properties influence PTM detection and identification. Common analytical challenges that limit PTM identification, including variable MS/MS fragmentation behavior and modification site localization, are discussed using modifications such as phosphorylation and photoaffinity labeling probe adducts as representative examples. Recent advances in acquisition strategies and computational tools that improve spectral quality and confidence in PTM assignment are also summarized. Additionally, approaches for the analytical validation of modification events, such as metabolic labeling strategies, are described. Together, this review outlines key considerations, capabilities, and limitations of MS-based PTM profiling and provides a framework for interpreting PTM datasets to support their effective integration into downstream biochemical and disease target validation studies. Full article

The water thermodynamics is characterized by polydispersity, which determines its structural and dynamic properties. This is due to the specifics of its characteristic bond: the hydrogen bond (HB). The isobars of the two fundamental thermodynamic functions, the isothermal compressibility ($K_T(P.T)$) and the isobaric expansivity (${\alpha }_P(P,T)$), show the presence of a temperature $T^{*}\simeq 315\pm 5$ K where both have a singular behavior. In this work, by carefully considering the thermal properties of the isobars of density $\rho$, specific heat $C_P$ and the self-diffusion $D_S$, we suggest the universality characteristics of this temperature. In addition, by analyzing the average intermolecular distance $d_{OO}$, in the same area of the P-T phase diagram, we demonstrate that such realities are due in the supercooled liquid state to the ratio between its two characteristic phases: the low-density liquid (LDL due to HB) and the HDL (which entirely characterizes the remaining parts of the phase diagram). Full article

Medium-entropy alloys (MEAs) represent a promising class of materials for solid-state hydrogen storage due to their high hydrogen affinity, structural stability, and tunable properties. In this work, a compositional series of (TiZrNbTa)_{100−x}Al_x (x = 0–10 at. %) MEAs were prepared and systematically investigated to clarify the influence of aluminum addition on microstructure, mechanical response, and hydrogen sorption behavior. The alloys were synthesized by arc melting, homogenized by annealing, and characterized using microscopy, X-ray diffraction, density measurements, microhardness testing, nanoindentation, and hydrogen absorption/desorption experiments. Hydrogen sorption was evaluated by isobaric absorption measurements at 2 MPa H₂ over two consecutive cycles, complemented by thermogravimetric desorption analysis of hydrogenated samples. The results show that aluminum addition significantly affects activation behavior, hydrogen uptake, and residual hydrogen retention, while simultaneously increasing hardness and elastic modulus in a non-linear manner. The alloy containing 5 at. % Al exhibits the most balanced performance, combining reduced activation temperature in the second absorption cycle, relatively high hydrogen capacity, and moderate mechanical stiffness. These findings demonstrate that controlled aluminum alloying is an effective strategy for tailoring hydrogen–metal interactions and optimizing the performance of TiZrNbTa-based MEAs for solid-state hydrogen storage applications. Full article

Background/Objectives: Therapeutic drug monitoring (TDM) of β-lactams (BL), BL/β-lactamase inhibitor (BLI) combinations (BL/BLIc), and of fosfomycin may play a key role in optimizing antimicrobial therapy and in preventing resistance development, especially when used by continuous infusion in critically ill or immunocompromised patients. Unfortunately, analytical methods for simultaneously quantifying multiple BL/BLIc in plasma are still lacking. Methods: The aim of this study was to develop and validate two rapid, sensitive, and accurate UPLC–qTOF–MS/MS methods for the simultaneous quantification of five novel β-lactam or β-lactam/β-lactamase inhibitor combinations (ceftolozane/tazobactam, ceftazidime/avibactam, meropenem/vaborbactam, cefiderocol, and ceftobiprole) along with fosfomycin. Methods: Human plasma samples were prepared by protein precipitation using methanol containing isotopically labeled internal standards. Chromatographic separation was achieved within 10–12 min using two Agilent Poroshell columns (EC-C18 and PFP) under positive and negative electrospray ionization modes. The method was validated according to the EMA guidelines by assessing selectivity, linearity, precision, accuracy, matrix effects, extraction recovery, and stability. Results: The methods exhibited excellent linearity (R² ≥ 0.998) across the calibration ranges for all of the analytes (1.56–500 µg/mL), with limits of quantification ranging from 1.56 to 15.62 µg/mL. Intra- and inter-day precision and accuracy were always within ±15%. Extraction recovery always exceeded 92%, and the matrix effects were effectively corrected through isotopic internal standards. No carry-over or isobaric interferences were observed. All the analytes were stable for up to five days at 4 °C, but the BL and BL/BLIc stability was affected by multiple freeze–thaw cycles. Conclusions: These UPLC-qTOF-MS/MS multi-analyte methods enabled a simultaneous, reliable quantification in plasma of five novel beta-lactams and of fosfomycin. Robustness, high throughput, and sensitivity make these multi-methods feasible for real-time TDM, supporting personalized antimicrobial dosing and improved therapeutic outcomes in patients with severe or multidrug-resistant infections. Full article

To balance the quantity of heat generated and consumed, thermal energy storage systems are crucial for power plants and district heating systems. Particularly when phase transitions and pressure variations are not adequately covered in the existing literature, their work frequently takes place under complicated, changing temperature and fluid dynamic settings. The goal of this research is to create a thermodynamic model that incorporates the effects of steam condensation, steam injection, and heating failures to describe the transient behaviour of temperature and pressure in pressure vessels containing single-phase and two-phase fluids. To account for nonlinear, temperature-dependent steam properties, as well as initial and boundary constraints, the study proposes energy balance models for hot water and saturated steam cases. Numerical simulations evaluating sensitivity to parameter changes are presented alongside analytical solutions for isochoric and isobaric systems. The model also includes direct steam injection heating and the use of a heat exchanger. It explains the changes in temperature and pressure that occur in thermal energy storage systems over time, including significant events such as steam cushion collapse and condensate drainage. According to the sensitivity analysis, the main factors influencing the system’s safety limitations and transient dynamic phenomena are thermal power, heat exchanger capacity, and thermal insulation efficiency. The proposed thermodynamic model closes a major gap in the literature by providing reliable predictions of the transient behavior needed for the safe design and reliable operation of pressure vessels utilized for heat storage in district heating networks. This model can be used by engineers and researchers to optimize system design and steer clear of risky operational situations. Full article

The extensive use of antibiotics in intensive farming weakens immunity and threatens food safety. Stevia isochlorogenic acid (SICA), a kind of dicaffeoylquinic acid derived from stevia residue, exhibits strong antioxidant activity. This study evaluated the ability of SICA to improve immune function in an immunosuppressed broiler model. SICA significantly increased the spleen, thymus, and bursa of Fabricius indices (p < 0.05), alleviated spleen damage, and elevated serum interleukin-2 (IL-2), IL-4, interferon-γ, IL-1β, tumor necrosis factor-α, immunoglobulins (IgA, IgM, IgG), and complement components C3 and C4 (p < 0.05). Isobaric tags for relative and absolute quantification-based proteomics indicated that SICA enhanced splenic immune function by activating cell adhesion molecules, phagosomes, and the intestinal immune network for IgA production pathways. Quantitative PCR analysis showed upregulation of mRNA and protein levels of B-cell receptor, major histocompatibility complex class II, protein tyrosine phosphatase receptor type C, and neutrophil cytosolic factor 2 (p67phox) and downregulation of C-C motif chemokine receptor 9. Molecular docking demonstrated the strongest binding affinity between SICA and p67phox. Overall, SICA effectively alleviated immunosuppression in broiler chickens and represents a promising natural alternative to antibiotic feed additives. Full article

Harm reduction drug checking utilizing paper spray mass spectrometry (PS-MS) has been the focus of ongoing research since 2017 and has seen many refinements. The presented work is the result of this research and has led to the public-facing PS-MS use for on-site drug checking in Victoria, BC. Included are the improved methods and approaches required to develop and implement PS-MS as an on-site drug checking technology. Critical details regarding appropriate direct mass spectrometry tune and calibration suites required to avoid isobaric interferences, calibration details, quality control strategies, detailed MS scan approaches to implement rapid drug tests, as well as future work considerations are presented. The PS-MS method presented currently directly quantifies 107 targeted drugs in a two-minute measurement, and can be easily adapted to include additional new targets that appear in the unregulated drug supply that are detected by either low or high resolution PS-MS. The presented methodologies provide a framework to assist those interested in implementing PS-MS to reduce harms from the toxic drug supply, but will have value for those developing rapid, quantitative drug testing for other applications. Full article