Search Results (604)

Though the pursuit of sustainable desalination processes with high water recovery has intensified the research interest in membrane distillation (MD), the influence of module connection configuration on performance stability remains poorly explored. The current study provided a comprehensive multiparameter assessment of hollow fibre membrane modules connected in parallel and series in direct contact membrane distillation (DCMD) for the first time. The configurations were evaluated under varying process parameters such as temperature (50–70 °C), flow rates (22.1–32.3 mL·s⁻¹), magnesium concentration as scalant (1.0–4.0 g·L⁻¹), and flow direction (co-current and counter-current), assessing their influence on temperature gradients (∆T), flux and pH stability, salt rejection, and crystallisation. Interestingly, the parallel module configuration maintained high operational stability with uniform flux and temperature differences (∆T) even at high recovery factors (>75%). On one hand, the serial configuration experienced fluctuating ∆T caused by thermal and concentration polarisation, causing an early crystallisation (abrupt drop in feed conductivity). Intensified polarisation effects with accelerated crystallisation increased the membrane risk of wetting, particularly at high recovery factors. Despite these changes, the salt rejection remained relatively high (99.9%) for both configurations across all tested conditions. The findings revealed that acidification trends caused by MgSO₄ were configuration-dependent, where the parallel setup-controlled rate of pH collapse. This study presented a novel framework connecting membrane module architecture to mass and heat transfer phenomena, providing a transformative DCMD module configuration design in water desalination. These findings not only provide the critical knowledge gaps in DCMD module configurations but also inform optimisation of MD water desalination to achieve high recovery and stable operation conditions under realistic brine composition. Full article

Stem radius growth (GRO), tree water deficit (TWD), and maximum daily shrinkage (MDS) were monitored throughout 2023 in a semi-arid Mediterranean forest stand in Burdur, Türkiye, where Pinus nigra subsp. pallasiana (Lamb.) Holmboe and Pinus brutia Ten. naturally co-occur. These indicators, derived from electronic band dendrometers, were analyzed in relation to key climatic variables. Results indicated that P. brutia had a longer growth period, while P. nigra exhibited a higher average daily increment under the environmental conditions of 2023 at the study site. Annual stem growth was nearly equal for both species. Based on dendrometer observations, P. brutia exhibited lower normalized TWD and higher normalized MDS values under varying vapor pressure deficit (VPD) and soil water potential (SWP) conditions. A linear mixed-effects model further confirmed that P. brutia consistently maintained lower TWD than P. nigra across a wide climatic range, suggesting a comparatively lower degree of drought-induced water stress. GRO was most influenced by air temperature and VPD, and negatively by SWP. TWD was strongly affected by both VPD and SWP, while MDS was primarily linked to minimum air temperature and VPD. Moreover, MDS in P. brutia appeared more sensitive to climate variability compared to P. nigra. Although drought limited stem growth in both species during the study year, the lower TWD and higher MDS observed in P. brutia may indicate distinct physiological strategies for coping with drought. These findings offer preliminary insights into interspecific differences in water regulation under the particular climatic conditions observed during the study year in this semi-arid Mediterranean ecosystem. Full article

Background: Genetic alterations in CSF3R, typically associated with chronic neutrophilic leukemia (CNL) and atypical chronic myeloid leukemia (aCML), rarely occur in other myeloid neoplasms. Methods: This study characterized the clinical, morphologic, cytogenetic, and molecular features of 13 patients with non-CNL non-aCML myeloid neoplasms with CSF3R alterations. Patients (median age, 77 years) were categorized into groups with a myelodysplastic/myeloproliferative neoplasm (MDS/MPN) (n = 5), acute leukemia (n = 4), and other myeloid neoplasms (n = 4) based on the WHO 2022 and ICC criteria. Results: The CSF3R p.Thr618Ile mutation was most frequent (11/13), with additional pathogenic variants including p.Gln743Ter and frameshift mutations affecting the cytoplasmic tail. Variant allele frequencies (VAFs) ranged from 2% to 49%, with the highest median VAF in the MDS/MPN group. Co-mutations varied by subtype; MDS/MPN, NOS, and CMML cases frequently harbored mutations in epigenetic regulators (ASXL1, TET2) and splicing factors (SF3B1, SRSF2, ZRSR2), while acute leukemia cases showed alterations in JAK3, STAT3, and NRAS. Survival analysis revealed distinct patterns across the three diagnostic groups, with MDS/MPN having the poorest prognosis. Conclusion: This study expands the recognized spectrum of CSF3R-related myeloid neoplasms and highlights the clinical and molecular heterogeneity associated with these mutations, emphasizing the need for comprehensive molecular profiling and the potential for targeted therapies. Full article

Enhanced oil recovery (EOR) via CO₂ flooding is a promising strategy for improving hydrocarbon recovery and carbon sequestration, yet the influence of pH on solid–liquid interfacial interactions in quartz-dominated reservoirs remains poorly understood. This study employs molecular dynamics (MD) simulations to investigate the pH-dependent adsorption behavior of crude oil components on quartz surfaces and its impact on CO₂ displacement mechanisms. Three quartz surface models with varying ionization degrees (0%, 9%, 18%, corresponding to pH 2–4, 5–7, and 7–9) were constructed to simulate different pH environments. The MD results reveal that aromatic hydrocarbons exhibit significantly stronger adsorption on quartz surfaces at high pH, with their maximum adsorption peak increasing from 398 kg/m³ (pH 2–4) to 778 kg/m³ (pH 7–9), while their alkane adsorption peaks decrease from 764 kg/m³ to 460 kg/m³. This pH-dependent behavior is attributed to enhanced cation–π interactions that are facilitated by Na⁺ ion aggregation on negatively charged quartz surfaces at high pH, which form stable tetrahedral configurations with aromatic molecules and surface oxygen ions. During CO₂ displacement, an adsorption–stripping–displacement mechanism was observed: CO₂ first forms an adsorption layer on the quartz surface, then penetrates the oil phase to induce the detachment of crude oil components, which are subsequently displaced by pressure. Although high pH enhances the Na⁺-mediated weakening of oil-surface interactions, which leads to a 37% higher diffusion coefficient (8.5 × 10⁻⁵ cm²/s vs. 6.2 × 10⁻⁵ cm²/s at low pH), the tighter packing of aromatic molecules at high pH slows down the displacement rate. This study provides molecular-level insights into pH-regulated adsorption and CO₂ displacement processes, highlighting the critical role of the surface charge and cation–π interactions in optimizing CO₂-EOR strategies for quartz-rich reservoirs. Full article

Depression and cognitive impairment frequently co-occur in older adults, but their temporal relationship remains unclear. While depression is often considered a risk factor for cognitive decline, evidence is mixed, particularly in individuals with mild cognitive impairment or early dementia (MCI/ED). This study analyzed longitudinal data from 1086 participants (M = 74.49, SD = 7.24) in the SMART4MD clinical trial, conducted in Spain and Sweden over 18 months, with assessments every six months. Cognitive impairment was measured using the Mini-Mental State Examination, and depression was assessed with the Geriatric Depression Scale-15. Findings revealed a concurrent association between depressive symptoms and cognitive impairment. In regression mixed analysis, depression levels predicted increased cognitive decline over time, but no evidence was found for cognitive impairment predicting future depression. These associations were confirmed using a bivariate latent growth curve model with cross-lagged paths, which revealed early but attenuating bidirectional effects between depression and cognition. These results highlight depression as a medium-term risk factor for cognitive decline, emphasizing the importance of addressing depressive symptoms to mitigate cognitive deterioration in MCI/ED populations. Full article

High ozone (O₃) concentrations are frequently recorded in São Paulo Megacity, with extreme O₃ levels often linked to high temperatures and heatwaves, phenomena expected to intensify with climate change. The co-occurrence of extreme O₃ and heatwaves poses amplified risks to environmental and human health. Hence, this study aims to analyze individual and compound extreme O₃ and heatwave events and assess the associated atmospheric patterns. Hourly O₃ and temperature (T) data from 20 sites (1998–2023) were used to calculate the maximum daily 8 h average O₃ (MD8A-O₃) and maximum daily temperature (Tmax). The Mann–Kendall test identified trends for these variables. The 90th percentile of data from September to March defined thresholds for extreme events. Events were classified as extreme when MD8A-O₃ and Tmax exceeded their thresholds for at least six consecutive days. ERA5 data were used to evaluate atmospheric patterns during these events. The results show positive trends in MD8A-O₃ in 62% of sites, with values exceeding WHO Air Quality Guidelines, alongside positive Tmax trends in 90% of sites. Over the study period, four compound events, seven heatwaves, and four extreme O₃ events were identified. Compound and individual events were associated with the South America Subtropical Anticyclone and positive temperature anomalies. Individual O₃ events were linked to cold anomalies south of 30° S and positive geopotential height anomalies at 850 hPa. These findings highlight the increasing occurrence of extreme O₃ and heatwaves in São Paulo and their atmospheric drivers, offering insights to enhance awareness, forecasting, and policy responses to mitigate health and environmental impacts. Full article

In this work, hybrid membranes were fabricated by depositing polyvinyl chloride (PVC) fibers onto PET track-etched membranes (TeMs) using the electrospinning technique. The resulting structures exhibited enhanced hydrophobicity, with contact angles reaching 155°, making them suitable for applications in both water–oil mixture separation and membrane distillation processes involving low-level liquid radioactive waste (LLLRW), saline solutions, and natural water sources. The use of hybrids of TeMs and nanofiber membranes has significantly increased productivity compared to TeMs only, while maintaining a high degree of purification. Permeate obtained after MD of LLLRW and river water was analyzed by conductometry and the atomic emission spectroscopy (for Sr, Cs, Al, Mo, Co, Sb, Ca, Fe, Mg, K, and Na). The activity of radioisotopes (for ¹²⁴Sb, ⁶⁵Zn, ⁶⁰Co, ⁵⁷Co, ¹³⁷Cs, and ¹³⁴Cs) was evaluated by gamma-ray spectroscopy. In most cases, the degree of rejection was between 95 and 100% with a water flux of up to 17.3 kg/m²·h. These membranes were also tested in the separation of cetane–water emulsion with productivity up to 47.3 L/m²·min at vacuum pressure of 700 mbar and 15.2 L/m²·min at vacuum pressure of 900 mbar. Full article

To facilitate the local recycling of coal mine waste gas and investigate multi-component gas adsorption under high pressure conditions, this study develops a coal nanopore model using molecular dynamics (MD) and grand canonical Monte Carlo (GCMC) methods and simulates the adsorption behavior of coal mine waste gas components (CO₂, H₂O, N₂) under varying pressure levels and gas molar ratios at 353.15 K. We evaluated the adsorption capacity and selectivity for both single-component and multi-component gases, quantifying adsorption interactions through adsorption heat, interaction energy, and energy distribution. The simulation results revealed that the contribution of the three gases to the total adsorption amount followed the order: H₂O > CO₂ > N₂. The selective adsorption coefficient of a gas exhibits an inverse correlation with its molar volume ratio. Isothermal heat adsorption of gases in coal was positive, decreasing sharply with increasing pressure before leveling off. Electrostatic interactions dominated CO₂ and H₂O adsorption, while van der Waals forces governed N₂ adsorption. As the gas mixture complexity increased, the overlap of energy distribution curves pronounced, highlighting competitive adsorption behavior. These findings offer a theoretical foundation for optimizing coal mine waste gas treatment and CO₂ sequestration technologies. Full article

The adhesive properties between rubber asphalt mastic and aggregate are crucial to rubber asphalt mixtures’ stability and moisture resistance. This paper employs surface free energy (SFE) theory and molecular dynamics (MD) to examine the bond strength and debonding behavior at the rubber asphalt mastic–aggregate interface. The results showed that the dispersion fraction of RC1.0 was 7.12 mJ/m² higher than that of RA, and the limestone mineral powder improved the adhesion properties of rubberized asphalt to aggregate and the anti-stripping properties. SiO₂ and CaCO₃ are contributors to the van der Waals and electrostatic forces between rubber asphalt–aggregate, respectively. The high concentration of mineral powder has a bridging effect in rubber asphalt mastic–aggregate. CaCO₃ filler is more pronounced in enhancing the adhesion properties of rubber asphalt–aggregate. CaCO₃ mineral powder mainly improves the anti-debonding ability of rubber asphalt–aggregate by reducing the thickness of water film between rubber asphalt–aggregate. Full article

The SARS-CoV-2 main protease (Mpro) is a validated therapeutic target for inhibiting viral replication. Few compounds have advanced clinically, underscoring the difficulty in optimizing both target affinity and drug-like properties. To address this challenge, we integrated machine learning (ML), molecular docking, and molecular dynamics (MD) simulations to investigate the balance between pharmacodynamic (PD) and pharmacokinetic (PK) properties in Mpro inhibitor design. We developed ML models to classify Mpro inhibitors based on experimental IC₅₀ data, combining molecular descriptors with structural insights from MD simulations. Our Support Vector Machine (SVM) model achieved strong performance (training accuracy = 0.84, ROC AUC = 0.91; test accuracy = 0.79, ROC AUC = 0.86), while our Logistic Regression model (training accuracy = 0.78, ROC AUC = 0.85; test accuracy = 0.76, ROC AUC = 0.83). Notably, PK descriptors often exhibited opposing trends to binding affinity: hydrophilic features enhanced binding affinity but compromised PK properties, whereas hydrogen bonding, hydrophobic, and π–π interactions in Mpro subsites S2 and S3/S4 are fundamental for binding affinity. Our findings highlight the need for a balanced approach in Mpro inhibitor design, strategically targeting these subsites may balance PD and PK properties. For the first time, we demonstrate antagonistic trends between pharmacokinetic (PK) and pharmacodynamic (PD) features through the integrated application of ML/MD. This study provides a computational framework for rational Mpro inhibitors, combining ML and MD to investigate the complex interplay between enzyme inhibition and drug likeness. These insights may guide the hit-to-lead optimization of the novel next-generation Mpro inhibitors of SARS-CoV-2 with preclinical and clinical potential. Full article

In the current global health environment, the spread of the monkeypox virus (MPXV) and the persistent threat of human immunodeficiency virus (HIV) have become critical public health challenges. Since 2022, MPXV has rapidly disseminated worldwide, and nearly half of MPXV-infected individuals are co-infected with HIV. This complex situation calls for innovative preventive strategies. In this study, an innovative multi-epitope vaccine was designed using bioinformatics and immunoinformatic approaches. Ten HIV proteins and nine MPXV proteins were used to predict potential epitopes. Non-allergenic, highly antigenic, IFN-γ-inducible, and non-toxic epitopes were selected to construct the multi-epitope vaccine. It was found that the designed vaccine construct was highly antigenic, soluble, and had acceptable physicochemical properties. Based on molecular docking and molecular dynamics simulation (MDs) analyses, the vaccine construct demonstrated stable and robust interactions with Toll-like receptors (TLR2, TLR3, and TLR4). Although no actual animal experiments have been conducted to evaluate the vaccine’s effectiveness, immune simulations showed that the vaccine could elicit potent humoral and cell-mediated immune responses. Overall, this study provides a promising vaccine candidate against MPXV and HIV co-infection and emphasizes innovative strategies to interrupt the international transmission of these two viruses. Full article

Background: Olfactory dysfunction (OD)—including anosmia and hyposmia—is a common and often persistent outcome of viral infections. This systematic review consolidates findings from structural and functional MRI studies to explore how COVID-19 SARS-CoV-2-induced smell loss alters the brain. Considerable heterogeneity was observed across studies, influenced by differences in methodology, population characteristics, imaging timelines, and OD classification. Methods: Following PRISMA guidelines, we conducted a systematic search of PubMed/MEDLINE, Scopus, and Web of Science to identify MRI-based studies examining COVID-19’s SARS-CoV-2 OD. Twenty-four studies were included and categorized based on imaging focus: (1) olfactory bulb (OB), (2) olfactory sulcus (OS), (3) grey and white matter changes, (4) task-based brain activation, and (5) resting-state functional connectivity. Demographic and imaging data were extracted and analyzed accordingly. Results: Structural imaging revealed consistent reductions in olfactory bulb volume (OBV) and olfactory sulcus depth (OSD), especially among individuals with OD persisting beyond three months, suggestive of inflammation and neurodegeneration in olfactory-associated regions like the orbitofrontal cortex and thalamus. Functional MRI studies showed increased connectivity in early-stage OD within regions such as the piriform and orbitofrontal cortices, possibly reflecting compensatory activity. In contrast, prolonged OD was associated with reduced activation and diminished connectivity, indicating a decline in olfactory processing capacity. Disruptions in the default mode network (DMN) and limbic areas further point to secondary cognitive and emotional effects. Diffusion tensor imaging (DTI) findings—such as decreased fractional anisotropy (FA) and increased mean diffusivity (MD)—highlight white matter microstructural compromise in individuals with long-term OD. Conclusions: COVID-19’s SARS-CoV-2 olfactory dysfunction is associated with a range of cerebral alterations that evolve with the duration and severity of smell loss. Persistent dysfunction correlates with greater neural damage, underscoring the need for longitudinal neuroimaging studies to better understand recovery dynamics and guide therapeutic strategies. Full article

Levelers are indispensable additives for achieving void-free, bottom-up superconformal copper filling of microvias. Establishing the molecular-level correlation between leveler structure and performance is therefore essential to the continued advancement of microelectronic copper-plating technology. Herein, nitro blue tetrazolium chloride (NBT) is identified as an efficient leveler for copper microvia superfilling. A multiscale strategy—combining electrochemical measurements, X-ray photoelectron spectroscopy (XPS), density functional theory (DFT) calculations, and molecular dynamics (MD) simulations—is employed to elucidate the action mechanism of NBT and pinpoint its electroactive sites. Electrochemical tests show that NBT markedly suppresses copper deposition and, together with polyethylene glycol (PEG), effectively resists competitive adsorption by bis-(3-sulfopropyl) disulfide (SPS), thereby enhancing the microvia superfilling performance of the PEG–SPS–NBT additive system. DFT results reveal that the nitro groups and tetrazolium rings constitute the primary adsorption centers on the copper surface; the nitro groups additionally strengthen intermolecular interactions between NBT and PEG. MD simulations further confirm that NBT anchors onto the Cu(111) surface predominantly through these NO₂ groups and the tetrazolium ring, while co-adsorbed PEG enhances the overall adsorption strength of NBT. The electroplating experiment demonstrates that NBT can act as an effective leveler for microvia superfilling. Moreover, XPS analyses further confirm the synergistic co-adsorption of NBT and PEG and verify that the NO₂ groups and tetrazolium rings are the dominant adsorption sites of NBT. Collectively, the electroplating, XPS, electrochemical, DFT, and MD findings clarify the structure–activity relationship of NBT and provide rational guidelines for designing next-generation copper-plating levelers. Full article

Background: Membranous nephropathy (MN), a prevalent glomerular disorder, remains poorly understood in terms of its association with mitochondrial dynamics (MD). This study investigated the mechanistic involvement of mitochondrial dynamics-related genes (MDGs) in the pathogenesis of MN. Methods: Comprehensive bioinformatics analyses—encompassing Mendelian randomization, machine-learning algorithms, and single-cell RNA sequencing (scRNA-seq)—were employed to interrogate transcriptomic datasets (GSE200828, GSE73953, and GSE241302). Core MDGs were further validated using reverse-transcription quantitative polymerase chain reaction (RT-qPCR). Results: Four key MDGs—RTTN, MYO9A, USP40, and NFKBIZ—emerged as critical determinants, predominantly enriched in olfactory transduction pathways. A nomogram model exhibited exceptional diagnostic performance (area under the curve [AUC] = 1). Seventeen immune cell subsets, including regulatory T cells and activated dendritic cells, demonstrated significant differential infiltration in MN. Regulatory network analyses revealed ATF2 co-regulation mediated by RTTN and MYO9A, along with RTTN-driven modulation of ELOA-AS1 via hsa-mir-431-5p. scRNA-seq analysis identified mesenchymal–epithelial transitioning cells as key contributors, with pseudotime trajectory mapping indicating distinct temporal expression profiles: NFKBIZ (initial upregulation followed by decline), USP40 (gradual fluctuation), and RTTN (persistently low expression). RT-qPCR results corroborated a significant downregulation of all four genes in MN samples compared to controls (p < 0.05). Conclusions: These findings elucidate the molecular underpinnings of MDG-mediated mechanisms in MN, revealing novel diagnostic biomarkers and therapeutic targets. The data underscore the interplay between mitochondrial dynamics and immune dysregulation in MN progression, providing a foundation for precision medicine strategies. Full article

This study explores the use of Polypropylene (PP) as a cost-effective matrix in composite materials, employing marble dust (MD) as a readily available filler. PP’s affordability and suitable strength make it ideal for various applications. MD, composed of CaCO₃, alumina, and silica, enhances mechanical strength and is commonly used in construction applications like concrete. Composite specimens were fabricated using the injection molding technique, and their mechanical properties (tensile, flexural, and compressive strength) were analyzed following ASTM standards. Tribological properties were assessed through a pin-on-disc apparatus with varying MD proportions. SEM and EDS analyses visually inspected the fracture types and filler distribution in the composites. Full article