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Keywords = Ionization Potentials

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19 pages, 4228 KB  
Article
Complex Effects of Functional Groups on the Cotransport Behavior of Functionalized Fe3O4 Magnetic Nanospheres and Tetracycline in Porous Media
by Yiqun Cui, Ming Wu, Meng Chen and Yanru Hao
Water 2025, 17(19), 2889; https://doi.org/10.3390/w17192889 (registering DOI) - 4 Oct 2025
Abstract
In this study, four types of Fe3O4-based magnetic nanospheres were functionalized with distinct surface groups to examine how surface chemistry influences their co-transport with tetracycline (TC) in porous media. The functional groups investigated are carboxyl (−COOH), epoxy (−EPOXY), silanol [...] Read more.
In this study, four types of Fe3O4-based magnetic nanospheres were functionalized with distinct surface groups to examine how surface chemistry influences their co-transport with tetracycline (TC) in porous media. The functional groups investigated are carboxyl (−COOH), epoxy (−EPOXY), silanol (−SiOH), and amino (−NH2). Particles bearing −COOH, −EPOXY, or −SiOH are negatively charged, facilitating their transport through porous media, whereas −NH2-modified particles acquire a positive charge, leading to strong electrostatic attraction to the negatively charged TC and quartz sand, and consequently substantial retention with reduced mobility. Adsorption of TC onto Fe3O4-MNPs is predominantly chemisorptive, driven by ligand exchange and the formation of coordination complexes between the ionizable carboxyl and amino groups of TC and the surface hydroxyls of Fe3O4-MNPs. Additional contributions arise from electrostatic interactions, hydrogen bonding, hydrophobic effects, and cation–π interactions. Moreover, the carboxylate moiety of TC can coordinate to surface Fe centers via its oxygen atoms. Molecular dynamics simulations reveal a hierarchy of adsorption energies for TC on the differently modified surfaces: Fe3O4-NH2 > Fe3O4-EPOXY > Fe3O4-COOH > Fe3O4-SiOH, consistent with experimental findings. The results underscore that tailoring the surface properties of engineered nanoparticles substantially modulates their environmental fate and interactions, offering insights into the potential ecological risks associated with these nanomaterials. Full article
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9 pages, 8231 KB  
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Echoes from Within: Mapping Gastrointestinal Obstruction with Ultrasound
by Lior Abramson, Rebecca G. Theophanous, Brice Lefler, Lindsey Wu, Amber L. Bowman, Jacqueline K. Olive and Yuriy S. Bronshteyn
Diagnostics 2025, 15(19), 2511; https://doi.org/10.3390/diagnostics15192511 - 2 Oct 2025
Abstract
Patients presenting with abdominal pain and/or distension require rapid diagnostics to narrow the differential diagnosis from a long list of obstructive gastrointestinal (GI) pathologies that may appear clinically similar but warrant distinct management. While the workup of abdominal distension currently centers around computed [...] Read more.
Patients presenting with abdominal pain and/or distension require rapid diagnostics to narrow the differential diagnosis from a long list of obstructive gastrointestinal (GI) pathologies that may appear clinically similar but warrant distinct management. While the workup of abdominal distension currently centers around computed tomography (CT), this modality is costly, requires radiation exposure, and necessitates patient transport, potentially delaying care. In contrast, point-of-care ultrasound (POCUS) avoids ionizing radiation and the need for patient transport while providing some insight into the gastrointestinal size and function. While POCUS cannot currently replace CT in the definitive diagnosis of GI obstructive pathologies, it remains a promising tool to help with the initial triage and monitoring responses to therapy for several causes of functional and/or mechanical GI obstruction, such as gastric dilation, ileus, and small bowel obstruction. Because the obstruction severity and features can evolve over time, POCUS enables serial examinations to monitor the progression or resolution. This manuscript reviews characteristic sonographic findings that help distinguish obstructive GI conditions and highlights practical techniques for integrating gastric and intestinal POCUS to improve diagnostic accuracy and expedite treatment. Full article
(This article belongs to the Special Issue Abdominal Ultrasound: A Left Behind Area)
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13 pages, 1866 KB  
Article
Development of Freshness Indicator (FI) for Skate Sashimi (Zearaja chilensis) to Detect Trimethylamine Content During Storage
by Kyung-Jik Lim, Yoon-Gil Kim, Yu-Jin Heo and Han-Seung Shin
Biosensors 2025, 15(10), 659; https://doi.org/10.3390/bios15100659 - 2 Oct 2025
Abstract
The seafood industry is increasingly adopting intelligent packaging to preserve product quality and improve freshness transparency. This study developed and evaluated a pH-sensitive freshness indicator (FI) for skate sashimi (Zearaja chilensis). This product is consumed at varying stages of fermentation. The [...] Read more.
The seafood industry is increasingly adopting intelligent packaging to preserve product quality and improve freshness transparency. This study developed and evaluated a pH-sensitive freshness indicator (FI) for skate sashimi (Zearaja chilensis). This product is consumed at varying stages of fermentation. The FI incorporated bromothymol blue (BTB) and bromocresol purple (BCP) in a polymer matrix. It targeted volatile basic nitrogen (VBN) compounds, with trimethylamine (TMA) as the primary marker. As freshness declined, VBN compounds accumulated in the package headspace and caused a gradual FI color change from yellow to blue through pH variation. ΔE increased from 7.72 on day 2 to 23.52 on day 3. This marked the onset of visible color change and the FI reached full blue by day 7. Headspace solid-phase microextraction (HS-SPME) and gas chromatography–flame ionization detection (GC-FID) quantified monomethylamine (MMA), dimethylamine (DMA) and TMA throughout storage. ΔE correlated strongly with total bacterial count (TBC, r = 0.978), pH (r = 0.901) and TMA (r = 0.888). These results indicate that microbial growth, alkalinity increase and amine production were closely associated with color transitions. The FI reliably tracked freshness loss in skate sashimi. It has potential to enhance consumer transparency and strengthen quality control in the seafood supply chain. Full article
(This article belongs to the Special Issue Biosensors for Environmental Monitoring and Food Safety)
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13 pages, 1900 KB  
Article
Simulation-Based Design of a Silicon SPAD with Dead-Space-Aware Avalanche Region for Picosecond-Resolved Detection
by Meng-Jey Youh, Hsin-Liang Chen, Nen-Wen Pu, Mei-Lin Liu, Yu-Pin Chou, Wen-Ken Li and Yi-Ping Chou
Sensors 2025, 25(19), 6054; https://doi.org/10.3390/s25196054 - 2 Oct 2025
Abstract
This study presents a simulation-based design of a silicon single-photon avalanche diode (SPAD) optimized for picosecond-resolved photon detection. Utilizing COMSOL Multiphysics, we implement a dead-space-aware impact ionization model to accurately capture history-dependent avalanche behavior. A guard ring structure and tailored doping profiles are [...] Read more.
This study presents a simulation-based design of a silicon single-photon avalanche diode (SPAD) optimized for picosecond-resolved photon detection. Utilizing COMSOL Multiphysics, we implement a dead-space-aware impact ionization model to accurately capture history-dependent avalanche behavior. A guard ring structure and tailored doping profiles are introduced to improve electric field confinement and suppress edge breakdown. Simulation results show that the optimized device achieves a peak electric field of 7 × 107 V/m, a stable gain slope of −0.414, and consistent avalanche triggering across bias voltages. Transient analysis further confirms sub-20 ps response time under −6.5 V bias, validated by a full-width at half-maximum (FWHM) of ~17.8 ps. Compared to conventional structures without guard rings, the proposed design exhibits enhanced breakdown localization, reduced gain sensitivity, and improved timing response. These results highlight the potential of the proposed SPAD for integration into next-generation quantum imaging, time-of-flight LiDAR, and high-speed optical communication systems. Full article
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18 pages, 1524 KB  
Article
Defying Lunar Dust: A Revolutionary Helmet Design to Safeguard Astronauts’ Health in Long-Term Lunar Habitats
by Christopher Salvino, Kenneth Altshuler, Paul Beatty, Drew DeJarnette, Jesse Ybanez, Hazel Obana, Edwin Osabel, Andrew Dummer, Eric Lutz and Moe Momayez
Aerospace 2025, 12(10), 888; https://doi.org/10.3390/aerospace12100888 - 30 Sep 2025
Abstract
Lunar dust remains one of the most critical unresolved challenges to long-duration lunar missions. Its sharp, abrasive, and electrostatically charged particles are easily inhaled and can penetrate deep into the lungs, reaching the bloodstream and the brain. Despite airlocks and HEPA filtration systems, [...] Read more.
Lunar dust remains one of the most critical unresolved challenges to long-duration lunar missions. Its sharp, abrasive, and electrostatically charged particles are easily inhaled and can penetrate deep into the lungs, reaching the bloodstream and the brain. Despite airlocks and HEPA filtration systems, dust will inevitably infiltrate lunar habitats and threaten astronaut health. We present a novel patent protected helmet design. This system uses a multilayered, synergistic mitigation approach combining mechanical and electrostatic defenses. The mechanical system delivers HEPA-filtered, ionized air across the user’s face, while the electrostatic barrier repels charged particles away from the respiratory zone. These two systems work together to prevent dust from entering the user’s breathing space. Designed for use inside lunar habitats, this helmet represents a potential solution to an unaddressed, life-threatening problem. It allows astronauts to eat, talk, and sleep while maintaining a protected respiratory zone and provides targeted inhalation-level protection in an environment where dust exposure is otherwise unavoidable. This concept is presented at Technology Readiness Level 2 (TRL 2) to prompt early engagement and feedback from the scientific and engineering communities. Full article
(This article belongs to the Section Astronautics & Space Science)
15 pages, 1897 KB  
Article
Sources and Reactivity of Ambient VOCs on the Tibetan Plateau: Insights from a Multi-Site Campaign (2012–2014) for Assessing Decadal Change
by Fangkun Wu, Jie Sun, Yinghong Wang and Zirui Liu
Atmosphere 2025, 16(10), 1148; https://doi.org/10.3390/atmos16101148 - 30 Sep 2025
Abstract
Investigating atmospheric volatile organic compounds (VOCs) is critical for understanding their sources, chemical reactivity, and impacts on air quality, climate, and human health, especially in remote regions like the Tibetan Plateau where baseline data remains scarce. In this study, ambient VOCs species were [...] Read more.
Investigating atmospheric volatile organic compounds (VOCs) is critical for understanding their sources, chemical reactivity, and impacts on air quality, climate, and human health, especially in remote regions like the Tibetan Plateau where baseline data remains scarce. In this study, ambient VOCs species were simultaneously measured at four remote background sites on the Tibetan Plateau (Nyingchi, Namtso, Ngari, and Mount Everest) from 2012 to 2014 to investigate their concentration, composition, sources, and chemical reactivity. Weekly integrated samples were collected and analyzed using a Gas Chromatograph-Mass Spectrometer/Flame Ionization Detector (GC-MS/FID) system. The total VOC mixing ratios exhibited site-dependent variability, with the highest levels observed in Nyingchi, followed by Mount Everest, Ngari and Namtso. The VOC composition in those remote sites was dominated by alkanes (25.7–48.5%) and aromatics (11.4–34.7%), followed by halocarbons (19.1–28.1%) and alkenes (11.5–18.5%). A distinct seasonal trend was observed, with higher VOC concentrations in summer and lower levels in spring and autumn. Source analysis based on correlations between specific VOC species suggests that combustion emissions (e.g., biomass burning or residential heating) were a major contributor during winter and spring, while traffic-related emissions influenced summer VOC levels. In addition, long-range transport of pollutants from South Asia also significantly impacted VOC concentrations across the plateau. Furthermore, reactivity assessments indicated that alkenes were the dominant contributors to OH radical loss rates, whereas aromatics were the largest drivers of ozone formation potential (OFP). These findings highlight the complex interplay of local emissions and regional transport in shaping VOC chemistry in this high-altitude background environment, with implications for atmospheric oxidation capacity and secondary pollutant formation. Full article
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14 pages, 978 KB  
Article
In Silico and RP HPLC Studies of Biologically Active 1,3,4-Thiadiazol-2-yl)-benzene-1,3-diols
by Marek Studziński, Katarzyna Barańska, Beata Paw, Bogusław Senczyna, Tadeusz Paszko and Joanna Matysiak
Molecules 2025, 30(19), 3913; https://doi.org/10.3390/molecules30193913 - 28 Sep 2025
Abstract
Biologically active compounds from the 1,3,4-thiadiazol-2-yl)-benzene-1,3-diols group described earlier have been studied. Various approaches were used to determine their lipophilicity and predict pharmacokinetic properties. The lipophilicity parameters log kw were determined using isocratic column chromatography and various stationary phases. Based on the [...] Read more.
Biologically active compounds from the 1,3,4-thiadiazol-2-yl)-benzene-1,3-diols group described earlier have been studied. Various approaches were used to determine their lipophilicity and predict pharmacokinetic properties. The lipophilicity parameters log kw were determined using isocratic column chromatography and various stationary phases. Based on the standard curve and retention measurements by using an octadecyl column, the log D7.4 distribution coefficient was determined. A weak correlation was found between the experimentally determined log kw parameters and the in silico calculated log P descriptors. It was shown that the compounds partially exist in an ionized anionic form at physiological pH. The determined log D7.4 parameter indicates that most of them have lipophilic character at the level recommended for potential drugs. Full article
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15 pages, 10411 KB  
Article
Application of Foundation Models for Colorectal Cancer Tissue Classification in Mass Spectrometry Imaging
by Alon Gabriel, Amoon Jamzad, Mohammad Farahmand, Martin Kaufmann, Natasha Iaboni, David Hurlbut, Kevin Yi Mi Ren, Christopher J. B. Nicol, John F. Rudan, Sonal Varma, Gabor Fichtinger and Parvin Mousavi
Technologies 2025, 13(10), 434; https://doi.org/10.3390/technologies13100434 - 27 Sep 2025
Abstract
Colorectal cancer (CRC) remains a leading global health challenge, with early and accurate diagnosis crucial for effective treatment. Histopathological evaluation, the current diagnostic gold standard, faces limitations including subjectivity, delayed results, and reliance on well-prepared tissue slides. Mass spectrometry imaging (MSI) offers a [...] Read more.
Colorectal cancer (CRC) remains a leading global health challenge, with early and accurate diagnosis crucial for effective treatment. Histopathological evaluation, the current diagnostic gold standard, faces limitations including subjectivity, delayed results, and reliance on well-prepared tissue slides. Mass spectrometry imaging (MSI) offers a complementary approach by providing molecular-level information, but its high dimensionality and the scarcity of labeled data present unique challenges for traditional supervised learning. In this study, we present the first implementation of foundation models for MSI-based cancer classification using desorption electrospray ionization (DESI) data. We evaluate multiple architectures adapted from other domains, including a spectral classification model known as FACT, which leverages audio–language pretraining. Compared to conventional machine learning approaches, these foundation models achieved superior performance, with FACT achieving the highest cross-validated balanced accuracy (93.27%±3.25%) and AUROC (98.4%±0.7%). Ablation studies demonstrate that these models retain strong performance even under reduced data conditions, highlighting their potential for generalizable and scalable MSI-based cancer diagnostics. Future work will explore the integration of spatial and multi-modal data to enhance clinical utility. Full article
(This article belongs to the Special Issue Application of Artificial Intelligence in Medical Image Analysis)
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31 pages, 1838 KB  
Review
Emerging Technologies for the Diagnosis of Urinary Tract Infections: Advances in Molecular Detection and Resistance Profiling
by Baiken Baimakhanova, Amankeldi Sadanov, Vladimir Berezin, Gul Baimakhanova, Lyudmila Trenozhnikova, Saltanat Orasymbet, Gulnaz Seitimova, Sundetgali Kalmakhanov, Gulzakira Xetayeva, Zhanserik Shynykul, Aizat Seidakhmetova and Aknur Turgumbayeva
Diagnostics 2025, 15(19), 2469; https://doi.org/10.3390/diagnostics15192469 - 26 Sep 2025
Abstract
Background/Objectives: Urinary tract infections (UTIs) represent a considerable challenge within the field of clinical medicine, as they are responsible for significant morbidity and intensify the operational pressures encountered by healthcare systems. Conventional diagnostic approaches, which include symptom evaluation, dipstick urinalysis, and standard [...] Read more.
Background/Objectives: Urinary tract infections (UTIs) represent a considerable challenge within the field of clinical medicine, as they are responsible for significant morbidity and intensify the operational pressures encountered by healthcare systems. Conventional diagnostic approaches, which include symptom evaluation, dipstick urinalysis, and standard urine culture, often demonstrate inadequacies in identifying atypical clinical manifestations, infections with low bacterial counts, or pathogens that show growth difficulties under typical laboratory conditions. These limitations undermine diagnostic accuracy and hinder timely therapeutic measures. Methods: The present manuscript is a systematic review conducted in accordance with PRISMA guidelines. A structured search was performed in PubMed, Scopus, and Google Scholar, yielding 573 records, of which 107 studies were included for qualitative synthesis. The primary aim of this systematic review is to evaluate both conventional and emerging diagnostic methods for UTIs, with specific objectives of assessing their clinical applicability, limitations, and potential to improve patient outcomes. Results: Recent progress in diagnostic technologies offers promising alternatives. Molecular-based assays, such as multiplex polymerase chain reaction, matrix-assisted laser desorption ionization mass spectrometry, and next-generation sequencing, have substantially improved both the precision and efficiency of pathogen identification. Furthermore, contemporary techniques for evaluating antimicrobial susceptibility, including microfluidic systems and real-time phenotypic resistance assays, enable clinicians to execute targeted therapeutic strategies with enhanced efficacy. Results of this synthesis indicate that while conventional diagnostics remain the cornerstone for uncomplicated cases, innovative molecular and phenotypic approaches demonstrate superior performance in detecting low-count bacteriuria, atypical pathogens, and resistance determinants, particularly in complicated and recurrent infections. These innovations support antimicrobial stewardship by reducing dependence on empirical antibiotic treatment and lessening the risk of resistance emergence. Conclusions: Nonetheless, the incorporation of these technologies into clinical practice requires careful consideration of implementation costs, standardization protocols, and the necessary training of healthcare professionals. In conclusion, this systematic review highlights that emerging molecular diagnostics and resistance-profiling tools offer substantial promise in complementing or enhancing traditional methods, but their widespread adoption will depend on robust validation, cost-effectiveness, and integration into clinical workflows. Full article
(This article belongs to the Special Issue Urinary Tract Infections: Advances in Diagnosis and Management)
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21 pages, 3713 KB  
Article
Unraveling the Chemical Composition and Biological Activity of Geum aleppicum Jacq.: Insights from Plants Collected in Kazakhstan
by Gulnur N. Kuntubek, Martyna Kasela, Kaldanay K. Kozhanova, Wirginia Kukula-Koch, Łukasz Świątek, Kinga Salwa, Piotr Okińczyc, Aleksandra Józefczyk, Jarosław Widelski, Gulnara M. Kadyrbayeva, Aigerim Z. Mukhamedsadykova, Zuriyadda B. Sakipova and Anna Malm
Molecules 2025, 30(19), 3888; https://doi.org/10.3390/molecules30193888 - 26 Sep 2025
Abstract
Geum aleppicum Jacq. (yellow avens), a species traditionally used in folk medicine, remains understudied in the ethnopharmacological aspects. In this study, we comprehensively evaluated the phytochemical composition and biological activity of a hydroethanolic (50:50, v/v) extract from the aerial parts [...] Read more.
Geum aleppicum Jacq. (yellow avens), a species traditionally used in folk medicine, remains understudied in the ethnopharmacological aspects. In this study, we comprehensively evaluated the phytochemical composition and biological activity of a hydroethanolic (50:50, v/v) extract from the aerial parts of G. aleppicum collected in Kazakhstan. Using the high-performance liquid chromatography coupled with electrospray ionization quadrupole time-of-flight tandem mass spectrometry (HPLC-ESI-QTOF-MS/MS), we identified 24 compounds, predominantly phenolic acids, flavonoids, tannins, and triterpenoids. The major compound was ellagic acid (2.28 mg/g dry extract) as revealed by the reverse phase high-performance liquid chromatography–diode array detector (RP-HPLC-DAD). The extract exhibited a high polyphenol content (131.45 mg GAE/g) and strong antioxidant activity in Ferric Reducing Antioxidant Power (FRAP) assay and 2,2-diphenyl-1-picrylhydrazyl (DPPH) radical scavenging assay (3.82 ± 0.07 mmol Fe2+/g and 106.61 ± 0.89 mg GAE/g, respectively). Antimicrobial assay of the extract revealed notable antifungal activity against Candida spp., especially against C. glabrata and C. tropicalis with minimum inhibitory concentration (MIC) of as low as 0.125 mg/mL, showing fungistatic effect. Although the extract inhibited the cytopathic effect induced by Human Herpesvirus 1 (HHV-1) in VERO cells, it did not significantly reduce viral replication. Moreover, among human cancer cell lines studied, the extract exerted moderate and selective cytotoxicity against A549 lung cancer cells (CC50 = 75.51 µg/mL, SI = 9). These findings highlight G. aleppicum as a rich source of bioactive compounds, especially phenolics, supporting its potential for development of pharmaceutical and cosmetic applications. Full article
(This article belongs to the Special Issue Biological Evaluation of Plant Extracts)
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17 pages, 1339 KB  
Article
Bioconversion of Deoxynivalenol by Mealworm (Tenebrio molitor) Larvae: Implications for Feed Safety and Nutritional Value
by Marcin Wróbel, Michał Dąbrowski, Michał Łuczyński, Krzysztof Waśkiewicz, Tadeusz Bakuła, Łukasz Nowicki and Łukasz Zielonka
Toxins 2025, 17(10), 478; https://doi.org/10.3390/toxins17100478 - 25 Sep 2025
Abstract
Deoxynivalenol (DON) is one of the most common trichothecene mycotoxins found in cereals, posing a significant hazard to food and feed safety. Insects, especially the yellow mealworm (Tenebrio molitor), offer promising alternative protein sources; however, their capacity to metabolise mycotoxins and [...] Read more.
Deoxynivalenol (DON) is one of the most common trichothecene mycotoxins found in cereals, posing a significant hazard to food and feed safety. Insects, especially the yellow mealworm (Tenebrio molitor), offer promising alternative protein sources; however, their capacity to metabolise mycotoxins and the nutritional implications are still not fully understood. In this study, T. molitor larvae were reared for two weeks on diets containing DON at 663 or 913 µg/kg, and their biomass was analysed using Liquid Chromatography–Quadrupole Time-of-Flight Mass Spectrometry (LC-QTOF) for DON metabolites and free amino acids, as well as Gas Chromatography–Flame Ionization Detector (GC-FID) for fatty acid profiles. Larvae metabolised DON via multiple pathways, including sulfonation, glucuronidation, sulfation, glucosylation, and de-epoxidation, with a time- and dose-dependent shift towards glucosylation and de-epoxidation. DON exposure significantly reduced the levels of essential amino acids such as methionine, lysine, phenylalanine, and isoleucine, and lowered metabolic intermediates like aspartic and glutamic acid. Conversely, prolonged DON exposure increased linoleic acid levels in larval fat, indicating altered lipid metabolism. These findings demonstrate that T. molitor larvae detoxify DON but incur measurable metabolic costs, leading to changes in amino acid and fatty acid profiles. The dual effect—reduction of toxin levels and nutritional shifts—highlights both the potential and the challenges of using insects for sustainable feed production. Full article
(This article belongs to the Section Mycotoxins)
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24 pages, 6644 KB  
Article
Organoclay Microparticle-Enhanced Microfiltration for the Removal of Acid Red 27 in Aqueous Systems
by Tulio A. Lerma, Andrés Felipe Chamorro, Manuel Palencia, Enrique Combatt and Hernán Valle
Water 2025, 17(19), 2817; https://doi.org/10.3390/w17192817 - 25 Sep 2025
Abstract
The microparticle-enhanced microfiltration is a technique that combines the use of microparticulate adsorbent material dispersed in aqueous solution and microfiltration membranes for the removal of ions and emerging contaminants with low energy consumption. Thus, the objective of this work was to synthesize an [...] Read more.
The microparticle-enhanced microfiltration is a technique that combines the use of microparticulate adsorbent material dispersed in aqueous solution and microfiltration membranes for the removal of ions and emerging contaminants with low energy consumption. Thus, the objective of this work was to synthesize an organoclay, BAPTES, based on bentonite and (3-aminopropyl)triethoxysilane for use as a semi-synthetic adsorbent material in the microparticle-enhanced microfiltration process for the removal of AR27 in aqueous systems. For this purpose, the obtained organoclay was structurally characterized by FTIR-ATR-FEDS, SEM-EDS, DLS, and thermal analysis. In addition, equilibrium adsorption and kinetic studies of AR27 were performed. The results showed a significant increase in the adsorption capacity of AR27 by organoclay (86.06%) compared to natural bentonite (2.10%), due to the presence of ionizable amino groups in the organoclay structure that promote electrostatic interactions with the dye. Furthermore, kinetic studies showed that the adsorption process follows a pseudo-first-order model and that the equilibrium data better fits the Temkin model, indicating a heterogeneous adsorption surface with different binding energies. The evaluation of enhanced microfiltration with BAPTES microparticles showed that the adsorption capacity obtained in continuous flow experiments (14.25–33.63 mg g−1) was lower than that determined experimentally under equilibrium conditions (~39.5 mg g−1), suggesting that the residence time of the analyte and the adsorbent in the filtration cell is a determining factor in the retention values obtained. In addition, desorption studies revealed that basic pH had a greater effect than the presence of salts and the use of ethanol, favoring the weakening of the AR27-BAPTES interaction. Finally, the results highlight the potential use of BAPTES microparticle-enhanced microfiltration in applications involving the treatment of contaminated industrial effluents. Full article
(This article belongs to the Section Wastewater Treatment and Reuse)
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12 pages, 3568 KB  
Article
Theoretical Study on the Grafting Reaction of Benzophenone Compounds to Polyethylene in the UV Radiation Cross-Linking Process
by Yang Du, Chi Deng, Hui Zhang, Xia Du, Yan Shang and Xuan Wang
Polymers 2025, 17(19), 2595; https://doi.org/10.3390/polym17192595 - 25 Sep 2025
Abstract
In this study, benzophenone compounds substituted with electron-withdrawing groups (-NO2, -F, and -Cl) and electron-donating groups (-OH, -CH3, -NH2, and -OCH3) were employed as voltage stabilizers for crosslinked polyethylene (XLPE) insulation materials. At B3LYP/6-311+G(d [...] Read more.
In this study, benzophenone compounds substituted with electron-withdrawing groups (-NO2, -F, and -Cl) and electron-donating groups (-OH, -CH3, -NH2, and -OCH3) were employed as voltage stabilizers for crosslinked polyethylene (XLPE) insulation materials. At B3LYP/6-311+G(d,p) level, reaction Gibbs free potential energy data for eleven reaction channels and molecular characteristics, including electron affinity EA(s), ionization potential IP(s), and HOMO-LUMO gap (Eg) of benzophenone derivatives, were obtained. The effects of electron-donating and electron-withdrawing functional groups were systematically evaluated. The calculated results indicate that benzophenones exhibit the lowest Gibbs free energy barrier for grafting onto polyethylene among the investigated molecules. With the introduction of electron-donating groups, the reaction Gibbs free energy barrier increases. It is worth noting that 2-Nitrobenzophenone is considered to possess superior electrical resistivity, attributed to its highest electron affinity among the studied compounds. This investigation is expected to provide reliable insights for the development of modified polyethylene-based insulating materials for high-voltage cables. Full article
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28 pages, 3057 KB  
Article
Proton Interactions with Biological Targets: Inelastic Cross Sections, Stopping Power, and Range Calculations
by Camila Strubbia Mangiarelli, Verónica B. Tessaro, Michaël Beuve and Mariel E. Galassi
Atoms 2025, 13(10), 83; https://doi.org/10.3390/atoms13100083 - 24 Sep 2025
Viewed by 33
Abstract
Proton therapy enables precise dose delivery to tumors while sparing healthy tissues, offering significant advantages over conventional radiotherapy. Accurate prediction of biological doses requires detailed knowledge of radiation interactions with biological targets, especially DNA, a key site of radiation-induced damage. While most biophysical [...] Read more.
Proton therapy enables precise dose delivery to tumors while sparing healthy tissues, offering significant advantages over conventional radiotherapy. Accurate prediction of biological doses requires detailed knowledge of radiation interactions with biological targets, especially DNA, a key site of radiation-induced damage. While most biophysical models (LEM, mMKM, NanOx) rely on water as a surrogate, this simplification neglects the complexity of real biomolecules. In this work, we calculate the stopping power and range of protons in liquid water, dry DNA, and hydrated DNA using semi-empirical cross sections for ionization, electronic excitation, electron capture, and electron loss by protons and neutral hydrogen in the 10 keV–100 MeV energy range. Additionally, ionization cross sections for uracil are computed to explore potential differences between DNA and RNA damage. Our results show excellent agreement with experimental and ab initio data, highlighting significant deviations in stopping power and range between water and DNA. Notably, the stopping power of DNA exceeds that of water at most energies, reducing proton ranges in dry and hydrated DNA by up to 20% and 26%, respectively. These findings provide improved input for Monte Carlo simulations and biophysical models, enhancing RBE predictions and dose accuracy in hadrontherapy. Full article
(This article belongs to the Section Atomic, Molecular and Nuclear Spectroscopy and Collisions)
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13 pages, 403 KB  
Article
Organophosphate Pesticide Exposure and Semen Quality in Healthy Young Men: A Pilot Study
by Jenisha L. Stapleton, Sarah Adelman, Bobby B. Najari, Kurunthachalam Kannan, Vittorio Albergamo and Linda G. Kahn
Antioxidants 2025, 14(10), 1158; https://doi.org/10.3390/antiox14101158 - 24 Sep 2025
Viewed by 71
Abstract
This cross-sectional pilot study aimed to examine associations between urinary metabolites of organophosphate (OP) pesticides and semen quality in 42 healthy young men. Participants answered questionnaires, provided semen and urine samples, and had anthropometric measures taken. Urine and seminal plasma were assayed for [...] Read more.
This cross-sectional pilot study aimed to examine associations between urinary metabolites of organophosphate (OP) pesticides and semen quality in 42 healthy young men. Participants answered questionnaires, provided semen and urine samples, and had anthropometric measures taken. Urine and seminal plasma were assayed for dialkylphosphate (DAP) metabolites of OP pesticides using high-performance liquid chromatography-electrospray ionization-tandem mass spectrometry. Semen quality parameters were analyzed according to the World Health Organization protocol, and seminal oxidative stress was assayed using MiOXSYS, a galvanic cell-based technology that yields an integrated measure of oxidants and antioxidants. Associations of OP pesticide metabolites with continuous and dichotomous sperm concentration, percent motility, and percent normal morphology, and with seminal oxidative-reduction potential (ORP) were analyzed statistically. OP pesticide exposure was associated with lower overall semen quality. Specifically, ∑DAP metabolites, driven by diethyl metabolites, was inversely associated with percent sperm motility, but this relationship was not mediated by seminal ORP. Seminal ORP was inversely associated with sperm concentration, but OP pesticide exposure was not associated with seminal ORP. Full article
(This article belongs to the Special Issue Oxidative and Nitrosative Stress in Male Reproduction)
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