Search Results (747)

Numerical simulations enable us to couple multiphase flow and geochemical processes to evaluate how sequestration impacts brine chemistry and reservoir properties. This study investigates these impacts during CO₂ storage at the San Juan Basin CarbonSAFE (SJB) site. The hydrodynamic model was calibrated through history-matching, utilizing data from saltwater disposal wells to improve predictive accuracy. Core-scale simulations incorporating mineral interactions and equilibrium reactions validated the model against laboratory flow-through experiments. The calibrated geochemical model was subsequently upscaled into a field-scale 3D model of the SJB site to predict how mineral precipitation and dissolution affect reservoir properties. The results indicate that the majority of the injected CO₂ is trapped structurally, followed by residual trapping and dissolution trapping; mineral trapping was found to be negligible in this study. Although quartz and calcite precipitation occurred, the dissolution of feldspars, phyllosilicates, and clay minerals counteracted these effects, resulting in a minimal reduction in porosity—less than 0.1%. The concentration of the various ions in the brine is directly influenced by dissolution/precipitation trends. This study provides valuable insights into CO₂ sequestration’s effects on reservoir fluid dynamics, mineralogy, and rock properties in the San Juan Basin. It highlights the importance of reservoir simulation in assessing long-term CO₂ storage effectiveness, particularly focusing on geochemical interactions. Full article

This study investigates the ionization balance of Sn ions in an electron beam ion trap (EBIT). Highly charged Sn ions are produced via collisions with a quasi-monochromatic electron beam, and the charge state distribution is analyzed using a Wien filter. Significant Sn¹⁵⁺ production occurs at electron energies below the ionization potential of Sn¹⁴⁺ (379 eV). Calculations attribute this to electron-impact ionization from metastable Sn¹⁴⁺ states. Full article

Food safety concerns related to pesticide residues in fruits and vegetables have increased globally, particularly in regions where monitoring programs are scarce or inconsistent. This study provides the first multi-year evaluation of pesticide contamination and associated dietary risks in Cape Verde, an African island nation increasingly reliant on imported produce. A total of 570 samples of fruits and vegetables—both locally produced and imported—were collected from major markets across the country between 2017 and 2020 and analyzed using validated multiresidue methods based on gas chromatography coupled to Ion Trap mass spectrometry (GC-IT-MS/MS), and both gas and liquid chromatography coupled to triple quadrupole tandem mass spectrometry (GC-QqQ-MS/MS and LC-QqQ-MS/MS). Residues were detected in 63.9% of fruits and 13.2% of vegetables, with imported fruits showing the highest contamination levels and diversity of compounds. Although only one sample exceeded the maximum residue limits (MRLs) set by the European Union, 80 different active substances were quantified—many of them not authorized under the current EU pesticide residue legislation. Dietary exposure was estimated using median residue levels and real consumption data from the national nutrition survey (ENCAVE 2019), enabling a refined risk assessment based on actual consumption patterns. The cumulative hazard index for the adult population was 0.416, below the toxicological threshold of concern. However, when adjusted for children aged 6–11 years—taking into account body weight and relative consumption—the cumulative index approached 1.0, suggesting a potential health risk for this vulnerable group. A limited number of compounds, including omethoate, oxamyl, imazalil, and dithiocarbamates, accounted for most of the risk. Many are banned or heavily restricted in the EU, highlighting regulatory asymmetries in global food trade. These findings underscore the urgent need for strengthened residue monitoring in Cape Verde, particularly for imported products, and support the adoption of risk-based food safety policies that consider population-specific vulnerabilities and mixture effects. The methodological framework used here can serve as a model for other low-resource countries seeking to integrate analytical data with dietary exposure in a One Health context. Full article

Blood is a widely used sample for diagnosing diseases such as malaria and diabetes. While diagnostic techniques have advanced, sample preparation remains labor-intensive, requiring steps like mixing and centrifugation. Microfluidic technologies have automated parts of this process, including cell lysis, yet challenges persist. Electrical lysis offers a chemical-free, continuous approach, but lysing small cells like red blood cells requires high electric fields, which can damage electrodes and cause system failures. Here, we present a microfluidic device utilizing ion concentration polarization (ICP) for rapid blood cell lysis at 75 V. Fluorescence imaging confirmed the formation of an ion depletion region near the Nafion^® nanochannel membrane, where the electric field was concentrated across the entire microchannel width. This phenomenon enabled the efficient trapping and lysis of blood cells under these conditions. Continuous blood injection achieved a lysis time of 0.3 s with an efficiency exceeding 99.4%. Moreover, lysed cell contents accumulated near the Nafion membrane, forming a concentrated lysate. This approach eliminates the need for high-voltage circuits or chemical reagents, offering a simple yet effective method for blood cell lysis. The proposed device is expected to advance lab-on-a-chip and point-of-care diagnostics by enabling rapid and continuous sample processing. Full article

Background: Sirolimus (SRL, rapamycin) is a clinically important mTOR inhibitor used in immunosuppression, oncology, and cardiovascular drug-eluting devices. Despite its long-standing FDA approval, the human metabolic profile of SRL remains incompletely characterized. SRL is primarily metabolized by CYP3A enzymes in the liver and intestine, but the diversity, pharmacokinetics, and biological activity of its metabolites have been poorly explored due to the lack of structurally identified standards. Methods: To investigate SRL metabolism, we incubated SRL with pooled human liver microsomes (HLM) and isolated the resulting metabolites. Structural characterization was performed using high-resolution mass spectrometry (HRMS) and ion trap MSⁿ. We also applied Density Functional Theory (DFT) calculations to assess the energetic favorability of metabolic transformations and conducted molecular dynamics (MD) simulations to model metabolite interactions within the CYP3A4 active site. Results: We identified 21 unique SRL metabolites, classified into five major structural groups: O-demethylated, hydroxylated, didemethylated, di-hydroxylated, and mixed hydroxylated/demethylated derivatives. DFT analyses indicated that certain demethylation and hydroxylation reactions were energetically preferred, correlating with metabolite abundance. MD simulations further validated these findings by demonstrating the favorable orientation and accessibility of key sites within the CYP3A4 binding pocket. Conclusions: This study provides a comprehensive structural map of SRL metabolism, offering mechanistic insights into the formation of its metabolites. Our integrated approach of experimental and computational analyses lays the groundwork for future investigations into the pharmacodynamic and toxicodynamic effects of SRL metabolites on the mTOR pathway. Full article

Current temperature sensors require regular recalibration to maintain reliable temperature measurement. Photonic/quantum-based approaches have the potential to radically change the practice of thermometry through provision of in situ traceability, potentially through practical primary thermometry, without the need for sensor recalibration. This article gives an overview of the European Partnership in Metrology (EPM) project: Photonic and quantum sensors for practical integrated primary thermometry (PhoQuS-T), which aims to develop sensors based on photonic ring resonators and optomechanical resonators for robust, small-scale, integrated, and wide-range temperature measurement. The different phases of the project will be presented. The development of the integrated optical practical primary thermometer operating from 4 K to 500 K will be reached by a combination of different sensing techniques: with the optomechanical sensor, quantum thermometry below 10 K will provide a quantum reference for the optical noise thermometry (operating in the range 4 K to 300 K), whilst using the high-resolution photonic (ring resonator) sensor the temperature range to be extended from 80 K to 500 K. The important issues of robust fibre-to-chip coupling will be addressed, and application case studies of the developed sensors in ion-trap monitoring and quantum-based pressure standards will be discussed. Full article

Chestnut (Castanea sativa Mill.) is an edible nut recognized for its nutritional attributes, particularly its elevated levels of carbohydrates (starch) and proteins. Chestnuts are popular for their health-promoting properties and hold significant environmental and economic importance in Europe. During this study, after the characterization of the fruit, attention was directed toward the valorization of chestnut shells, a predominant by-product of industrial chestnut processing that is typically discarded. Valuable bioactive compounds were extracted from the shells using Pressurized Liquid Extraction (PLE), a green, efficient, scalable method. Response surface methodology (RSM) was utilized to determine optimal extraction conditions, identified as 40% v/v ethanol as the solvent at a temperature of 160 °C for 25 min under a constant pressure of 1700 psi. High total polyphenol content (113.68 ± 7.84 mg GAE/g dry weight) and notable antioxidant activity—determined by FRAP (1320.28 ± 34.33 μmol AAE/g dw) and DPPH (708.65 ± 24.8 μmol AAE/g dw) assays—were recorded in the optimized extracts. Ultrahigh-performance liquid chromatography coupled with a hybrid trap ion mobility-quadrupole time-of-flight mass spectrometer (UHPLC-TIMS-QTOF-MS) was applied to further characterize the compound profile, enabling the identification of phenolic and antioxidant compounds. These findings highlight the possibility of using chestnut shell residues as a long-term resource to make valuable products for the food, medicine, cosmetics, and animal feed industries. This study contributes to the advancement of waste valorization strategies and circular bioeconomy approaches. Full article

We present a corrosion-resistant quadrupole ion trap mass spectrometer (QIT-MS) designed for trace detection of volatiles in sulfuric acid aerosols, with a specific focus on phosphine (PH₃). Here, we detail the gas calibration methodology using permeation tube technology for generating certified ppb-level PH₃/H₂S/CO₂ mixtures, and report results from mass spectra with sufficient resolution to distinguish isotopic envelopes that validate the detection of PH₃ at a concentration of 62 ppb. Fragmentation patterns for PH₃ and H₂S agree with NIST data, and signal-to-noise performance confirms ppb sensitivity over 2.6 h acquisition periods. We further assess spectral interferences from oxygen isotopes and propose a detection scheme based on isolated phosphorus ions (P⁺) to enable specific and interference-resistant identification of PH₃ and other reduced phosphorus species of astrobiological interest in Venus-like environments. This work extends the capabilities of QIT-MS for trace gas analysis in chemically aggressive atmospheric conditions. Full article

Hydrogen sulfide (H₂S) is a highly toxic and corrosive gas generated in numerous industrial and environmental processes; rapid, sensitive detection at low ppm levels is therefore crucial for ensuring occupational safety and protecting public health. This work explores the effect of grafting various loadings of pendant aniline tetramer pendants (PEDA) onto electroactive poly(amic acid) (EPAA) films and evaluates their performance as H₂S gas sensors. Comprehensive characterization including ion trap mass spectrometry (Ion trap MS), Fourier-transform infrared spectroscopy (FTIR), cyclic voltammetry (CV), and four-probe conductivity measurements, confirmed successful PEDA incorporation and revealed enhanced electrical conductivity with increasing PEDA content. Gas sensing tests revealed that EPAA3 (3 wt% PEDA) achieved the best overall performance toward 10 ppm H₂S, producing a 591% response with a rapid 108 s response time. Selectivity studies showed that the response of EPAA3 to H₂S exceeded those for SO₂, NO₂, NH₃, and CO by factors of five to twelve, underscoring its excellent discrimination against common interferents. Repeatability tests over five successive cycles gave a relative standard deviation of just 7.4% for EPAA3, and long-term stability measurements over 16 days in ambient air demonstrated that EPAA3 retained over 80%. These findings establish that PEDA-grafted PAA films combine the processability of poly(amic acid) with the sharp, reversible redox behavior of pendant aniline tetramers, delivering reproducible, selective, and stable H₂S sensing. EPAA3, in particular, represents a balanced composition that maximizes sensitivity and durability, offering a promising platform for practical environmental monitoring and industrial safety applications. Full article

The microstructure evolution and hardness variations of as-fabricated and recrystallized 12Cr oxide dispersion strengthened (ODS) steel after dual-ion (6.4 MeV Fe³⁺ and energy-degraded 1 MeV He⁺) irradiation at 973 K up to 10.6 displacements per atom (dpa) at peak damage and 8900 appm He are investigated. Results show that the oxide particles slightly shrink in the as-fabricated specimen, while they are stable in the recrystallized specimen. Furthermore, larger helium bubbles are trapped at the grain boundaries in the as-fabricated specimen, and the size of helium bubbles in the grains is almost the same for both as-fabricated and recrystallized specimens, indicating that reduction of grain boundaries would reduce the potential nucleation sites and suppress the helium segregation. Moreover, no obvious hardening occurs in the as-fabricated specimen, whereas the hardness increases a little in the recrystallized specimen. Based on the barrier model, the barrier strength factor of helium bubbles is calculated. The value is 0.077, which is much smaller and suggests that helium bubbles seem not to significantly induce irradiation hardening. Full article

We report the first syntheses—from commercially available 3-chloro-2-fluoroprop-1-ene (9)—of key garlic-derived compounds containing sp²-fluorine. We also report synthesis of fluoro-5,6-dihydrothiopyrans by trapping 2-fluorothioacrolein (15). Thus, difluoroallicin (12, S-(2-fluoro-2-propenyl) 2-fluoroprop-2-ene-1-sulfinothioate) is prepared by peracid oxidation of 1,2-bis(2-fluoro-2-propenyl)disulfane (11). S-2-Fluoro-2-propenyl-l-cysteine (2-fluorodeoxyalliin, 13), synthesized from cysteine and characterized by X-ray crystallography, is oxidized to its S-oxide, 2-fluoroalliin (22). The latter, with alliinase-containing powdered fresh garlic, gives a mixture of 12, allicin (1), and isomers of monofluoroallicin (23), indicating that 22 serves as a substrate for garlic alliinase. Upon heating, 12 generates transient 15, which dimerizes giving difluoro vinyl dithiins 6 and 7. Ethyl acrylate trapping of 15 affords 5- and 6-substituted 3-fluoro-5,6-dihydro-4H-thiopyrans (19 and 20). In 1,1,1,3,3,3-hexafluoro-2-propanol (HEFP) as solvent, 12 is converted into trifluoroajoene ((E,Z)-1-(2-fluoro-3-((2-fluoro-2-propenyl)sulfinyl)prop-1-en-1-yl)-2-(2-fluoro-2-propenyl)disulfane; 18). Liquid sulfur converts 11 to a (CH₂=CFCH₂)₂S_n mixture (n = 4–15), characterized by UPLC-(Ag⁺)-coordination ion spray-mass spectrometry. Full article

This study explores the identification, characterization, and biological evaluation of angiotensin I-converting enzyme (ACE)-inhibitory peptides derived from enzymatic hydrolysates of crucian carp swim bladders. Following sequential purification by size-exclusion and reversed-phase chromatography, two bioactive peptides—Hyp-Gly-Ala-Arg (Hyp-GAR) and Gly-Ala-Hyp-Gly-Ala-Arg (GA-Hyp-GAR)—were identified using ultra-high-performance liquid chromatography coupled with linear ion trap–Orbitrap tandem mass spectrometry. The synthetic peptides demonstrated potent ACE-inhibitory activity in vitro, with IC₅₀ values of 12.2 μM (Hyp-GAR) and 4.00 μM (GA-Hyp-GAR). Molecular docking and enzyme kinetics confirmed competitive inhibition through key interactions with ACE active site residues and zinc coordination. In vivo antihypertensive activity was evaluated in spontaneously hypertensive rats, revealing that GA-Hyp-GAR significantly reduced systolic blood pressure in a dose-dependent manner. At a dose of 36 mg/kg, GA-Hyp-GAR reduced systolic blood pressure by 60 mmHg—an effect comparable in magnitude and timing to that of captopril. Mechanistically, GA-Hyp-GAR modulated levels of angiotensin II, bradykinin, endothelial nitric oxide synthase, and nitric oxide. A 90-day subchronic oral toxicity study in mice indicated no significant hematological, biochemical, or histopathological alterations, supporting the peptide’s safety profile. These findings suggest that GA-Hyp-GAR is a promising natural ACE inhibitor with potential application in functional foods or as a nutraceutical for hypertension management. Full article

Chabazite, a tectosilicate mineral, belongs to the zeolite group and has been widely used for the adsorptive removal of a number of cationic contaminants from the aqueous phase. However, a negatively charged chabazite surface can be altered by chemical modification in order to change its adsorption abilities towards anions. This study reports the potential for the removal of hexavalent chromium ions from aqueous solutions by modified chabazite. In this regard, natural chabazite was modified by the immobilization of HDTMA-Br to achieve double-layer coverage on its surface, defined as the double external cation exchange capacity. Next, a batch adsorption system was applied to study the adsorption of inorganic Cr(VI) anions from aqueous solutions. The process equilibrium was described by 11 theoretical isotherm equations, while 6 adsorption kinetics were represented by four models. Among those tested, the most appropriate model for the description of the studied process kinetics was the pseudo-second order irreversible model. The obtained results suggest that Cr(VI) adsorption takes place according to a complex mechanism comprising both Langmuir-type sorption with the maximum adsorption capacity of modified chabazite, approx. 9.3–9.9 mg g⁻¹, and the trapping of Cr(VI) inside the capillaries of the amorphous sorbent, making it a viable option for water treatment applications. Full article

Laboratory magnetoplasmas can become an intriguing experimental environment for fundamental studies relevant to nuclear astrophysics processes. Theoretical predictions indicate that the ionization state of isotopes within the plasma can significantly alter their lifetimes, potentially due to nuclear and atomic mechanisms such as bound-state β-decay. However, only limited experimental evidence on this phenomenon has been collected. PANDORA (Plasmas for Astrophysics, Nuclear Decay Observations, and Radiation for Archaeometry) is a novel facility which proposes to investigate nuclear decays in high-energy-density plasmas mimicking some properties of stellar nucleosynthesis sites (Big Bang Nucleosynthesis, s-process nucleosynthesis, role of CosmoChronometers, etc.). This paper focuses on the case of ⁷Be electron capture (EC) decay into ⁷Li, since its in-plasma decay rate has garnered considerable attention, particularly concerning the unresolved Cosmological Lithium Problem and solar neutrino physics. Numerical simulations were conducted to assess the feasibility of this possible lifetime measurement in the plasma of PANDORA. Both the ionization and atomic excitation of the ⁷Be isotopes in a He buffer Electron Cyclotron Resonance (ECR) plasma within PANDORA were explored via numerical modelling in a kind of “virtual experiment” providing the expected in-plasma EC decay rate. Since the decay of ⁷Be provides γ-rays at 477.6 keV from the ⁷Li excited state, Monte-Carlo GEANT4 simulations were performed to determine the γ-detection efficiency by the HPGe detectors array of the PANDORA setup. Finally, the sensitivity of the measurement was evaluated through a virtual experimental run, starting from the simulated plasma-dependent γ-rate maps. These results indicate that laboratory ECR plasmas in compact traps provide suitable environments for β-decay studies of ⁷Be, with the estimated duration of experimental runs required to reach 3σ significance level being few hours, which prospectively makes PANDORA a powerful tool to investigate the decay rate under different thermodynamic conditions and related charge state distributions. Full article

Background: Diacerein, a prodrug of Rhein, is commonly prescribed for the management of joint disorders, specifically osteoarthritis. This study aimed to develop and validate an LC-MS/MS method to quantify Rhein and its major metabolites, Rhein-G1 and Rhein-G2, in plasma samples. Method: An ACE C18 column was used for chromatographic separation with a mobile phase comprising ammonium acetate at a concentration of 1.0 mM and acetonitrile. Detection was achieved using a Sciex 4000 Q-Trap LC-MS/MS, operated in negative ion mode with multiple reaction monitoring (MRM). Results: The analytical results indicated that the lower limit of quantification (LLOQ) for Rhein and its glucuronides was 7.81 nM. Precision was consistently below 9.14%, while accuracy remained within the acceptable range of 80.1–104.2%. We also verified the method’s matrix effect recovery and stability variance, which were less than 12.60% and 10.37%, respectively. The pharmacokinetic study demonstrated that diacerein is swiftly metabolized into Rhein, and then Rhein subsequently undergoes glucuronidation, forming detectable concentrations of Rhein-G1 and Rhein-G2 in plasma. Conclusions: This new LC-MS/MS method proved to be both sensitive and selective, allowing for pharmacokinetic studies in rats. Full article