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23 pages, 3282 KB  
Article
Influence of Soil Properties and Soil Aeration Design on Subsurface Methane Removal During Soil Aeration Operations
by Jui-Hsiang Lo, J. R. R. Navodi Jayarathne, Daniel J. Zimmerle and Kathleen Smits
Processes 2026, 14(13), 2202; https://doi.org/10.3390/pr14132202 (registering DOI) - 6 Jul 2026
Abstract
Soil aeration is a widely used field method to remove subsurface methane (CH4) following natural gas (NG) pipeline leaks, reducing safety risks and enabling site recovery. However, conventional aeration practices often rely on generalized guidance and do not explicitly account for [...] Read more.
Soil aeration is a widely used field method to remove subsurface methane (CH4) following natural gas (NG) pipeline leaks, reducing safety risks and enabling site recovery. However, conventional aeration practices often rely on generalized guidance and do not explicitly account for site-specific soil conditions, resulting in inefficient CH4 removal and prolonged cleanup times. This study investigated the influence of soil properties and aeration system design on CH4 removal using controlled field-scale experiments and a validated multiphase transport model. Six field-scale aeration experiments and 39 numerical simulations were conducted across representative soil types, soil moisture conditions, vacuum pressures, and bar hole configurations. Results show that CH4 removal occurs in two distinct stages: an initial advection-dominated removal phase followed by a slower diffusion-controlled phase. More than 50% of the residual CH4 mass was removed within the first 10 min of aeration in permeable soils, while greater than 90% removal was achieved within 30 min under favorable conditions. Increasing vacuum pressure improved CH4 removal by approximately 15 percentage points after 60 min and increased the effective radius of influence of individual bar holes. Soil permeability exerted a primary control on performance, with high-permeability soils exhibiting substantially faster CH4 removal and larger treatment zones than lower-permeability soils. Bar hole configuration was equally important; properly spaced bar holes improved plume coverage and removal efficiency, whereas excessive overlap reduced aeration effectiveness through airflow interference. Overall, the results demonstrate that CH4 removal during NG soil aeration is governed by coupled interactions among soil properties, moisture conditions, vacuum pressure, and bar hole deployment. Incorporating these factors into aeration system design can improve removal efficiency, reduce aeration duration, and provide utilities with a quantitative basis for safer and more effective NG leak mitigation. Full article
(This article belongs to the Section Process Control, Modeling and Optimization)
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12 pages, 2271 KB  
Article
Role of Transport Polarity in Transient Electroluminescence of Two-Dimensional TMDC Semiconductors
by Xin Yang, Kai Liu, Rui Huang, Zixing Zou, Chenguang Zhu, Feng Jiang, Ying Chen, Yushuang Zhang and Lei Shan
Nanomaterials 2026, 16(13), 827; https://doi.org/10.3390/nano16130827 (registering DOI) - 6 Jul 2026
Abstract
Two-dimensional transient electroluminescent devices have attracted considerable attention owing to their simple device architecture and reduced contact-barrier dependence. However, the influence of semiconductor transport polarity on transient electroluminescence (EL) remains unclear. Here, we compare four representative transition metal dichalcogenide (TMDC) semiconductors with different [...] Read more.
Two-dimensional transient electroluminescent devices have attracted considerable attention owing to their simple device architecture and reduced contact-barrier dependence. However, the influence of semiconductor transport polarity on transient electroluminescence (EL) remains unclear. Here, we compare four representative transition metal dichalcogenide (TMDC) semiconductors with different transport polarities and find that ambipolar WSe2 exhibits a stronger transient EL signal under identical driving conditions, a trend that cannot be explained by relative photoluminescence quantum yield (PLQY) alone. Transfer characteristics and gate-modulated photoluminescence (PL) measurements were further used to analyze the gate-dependent carrier doping states and the local spectral response associated with interfacial carrier modulation near the metal/TMDC interface during abrupt gate-voltage switching. Based on these results, we propose a possible physical picture in which ambipolar WSe2 is more likely to form a transient interfacial electron–hole distribution favorable for electron–hole radiative recombination, whereas predominantly n-type materials tend to form electron-rich interfacial carrier states. These findings suggest that semiconductor transport polarity is an important material factor for designing low-dimensional transient electroluminescent devices. Full article
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16 pages, 2380 KB  
Article
Dimensional Measurement of Micro-Holes via Electronic Control Scanning and Computer Vision Data Fusion
by Siyuan Liu, Yiran Qu, Yuanbin Qiu, Hangcheng Wu, Shiyu Yang and Wei Li
Electronics 2026, 15(13), 2942; https://doi.org/10.3390/electronics15132942 (registering DOI) - 5 Jul 2026
Abstract
This work presents an automated vision-based measurement system designed for the precise dimensional characterization of high-aspect-ratio micro-holes, achieving a relative dimensional error of less than 1% for characterizing high-aspect-ratio damage geometries. The system integrates coaxial microscopic imaging with a precision motorized scanning stage. [...] Read more.
This work presents an automated vision-based measurement system designed for the precise dimensional characterization of high-aspect-ratio micro-holes, achieving a relative dimensional error of less than 1% for characterizing high-aspect-ratio damage geometries. The system integrates coaxial microscopic imaging with a precision motorized scanning stage. To ensure high-fidelity measurements in early-stage warning applications, depth is determined using a focus variation method driven by a robust data fusion strategy. By capturing a sequence of images along the Z-axis, the focal planes of the defect’s surface orifice and internal base are automatically identified using a data fusion algorithm based on a consensus evaluation of three parallel sharpness metrics (Tenengrad, Laplacian, and Brenner variants). The Z-axis scanning module, featuring encoder feedback and bi-directional compensation, achieves a repeated positioning error of ±0.5 µm. For lateral damage assessment, the system’s high magnification provides an effective sampling resolution of 0.09 µm. The equivalent diameter of the focused orifice image is calculated through a robust pipeline involving adaptive thresholding, morphological filtering, and sub-pixel ellipse fitting, which serves as a highly sensitive indicator for early-stage structural deformation. The entire process can be completed within five minutes, demonstrating a rapid, highly accurate, and localized optical inspection solution that generates high-precision dimensional data crucial for quality inspection in aerospace and precision engineering. Full article
(This article belongs to the Special Issue Data Fusion for Structural Health Monitoring)
16 pages, 5500 KB  
Article
Low Temperature Synthesis of Ag2MoO4/BiOCl Heterojunctions with Oxygen Vacancies for Improved Pollutant Degradation
by Shuai Fu, Wanyu Pu, Qiang Huang, Huijie Zhu, Junhong Bie, Qi Liu, Bei Zang, Zhixi Zhao, Ying Wang and Hongqiang Wang
Crystals 2026, 16(7), 435; https://doi.org/10.3390/cryst16070435 (registering DOI) - 4 Jul 2026
Abstract
The Z-scheme Ag2MoO4/BiOCl heterojunction with oxygen vacancies was successfully fabricated at a low temperature via a simple in situ precipitation method. The morphological, structural, and optical characteristics of the Ag2MoO4/BiOCl heterojunction were systematically examined. The [...] Read more.
The Z-scheme Ag2MoO4/BiOCl heterojunction with oxygen vacancies was successfully fabricated at a low temperature via a simple in situ precipitation method. The morphological, structural, and optical characteristics of the Ag2MoO4/BiOCl heterojunction were systematically examined. The optimized synthesized Ag2MoO4/BiOCl heterojunction achieved a removal rate of 80.44% for ciprofloxacin within 180 min of simulated solar irradiation, which was 3.27 and 1.90 times higher than that of pure Ag2MoO4 and BiOCl, respectively. The fabricated Z-scheme heterojunction and oxygen vacancies optimize the electron transfer route, enhancing the separation efficiency of photogenerated electrons and holes. Moreover, the active species trapping experiments and ESR analyses demonstrated that holes were the primary reactive species involved in the photocatalytic process. It was hypothesized that the Ag2MoO4/BiOCl heterojunction adhered to a Z-scheme mechanism for charge transfer. The straightforward approach opened up novel avenues for the synthesis of efficient BiOCl-based photocatalysts aimed at environmental remediation. Full article
(This article belongs to the Section Inorganic Crystalline Materials)
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21 pages, 2706 KB  
Article
Trend Pattern (1980–2025) of Total Ozone Column over Antarctica in Winter–Spring Season, Derived from Heatmap Analysis—A New Approach to Detecting Ozone Hole Recovery
by Agnieszka Czerwińska and Janusz Krzyścin
Remote Sens. 2026, 18(13), 2174; https://doi.org/10.3390/rs18132174 - 3 Jul 2026
Viewed by 158
Abstract
Numerous attempts have been made to detect signs of ozone layer recovery over Antarctica, which has been expected since the beginning of the 21st century as a result of the reduction in concentrations of ozone-depleting substances in the Antarctic stratosphere, in accordance with [...] Read more.
Numerous attempts have been made to detect signs of ozone layer recovery over Antarctica, which has been expected since the beginning of the 21st century as a result of the reduction in concentrations of ozone-depleting substances in the Antarctic stratosphere, in accordance with the provisions of the 1987 Montreal Protocol and subsequent amendments aimed at protecting the ozone layer. Large year-to-year variability in the Antarctic ozone, driven by changes in atmospheric dynamics, has made it difficult to draw definitive conclusions about the rate of Antarctic ozone recovery. In this paper, we present an alternative approach to analyse ozone recovery by examining patterns in blue–red heatmaps of total ozone column (TOC) trends during the winter–spring period from 1980 to 2025. Three annual TOC time series (winter average, 15 September value, and spring minimum) were analysed to monitor the ozone hole development over the Syowa and Amundsen–Scott stations. Various sources of the daily TOC data were examined, including reanalysis data, ground-based measurements, and satellite observations. Regardless of the data source, we found that, for both stations, blue cells (negative trends) dominated in the areas of the heatmap where the TOC trends ended before 2000, while red cells (positive trends) appeared mostly afterwards. These results confirm the hypothesis of a trend reversal, i.e., a recovery beginning in the early 2000s, which was obscured in the original, noisy TOC time series. Full article
(This article belongs to the Section Atmospheric Remote Sensing)
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16 pages, 8025 KB  
Article
Fresh Properties of Tailings Slurry for Blasthole Stemming: A Comparative Study of Superplasticizers at Equal Fluidity
by Pingfeng Li, Zongnan Li, Shoudong Xie, Mengyuan Li, Junji Lu, Tingting Ren and Yanying Yin
Processes 2026, 14(13), 2180; https://doi.org/10.3390/pr14132180 - 3 Jul 2026
Viewed by 116
Abstract
To address the inherent conflict between fluidity and stability in high-concentration unclassified tailings slurries for blasthole stemming slurry (BSS), this study establishes an evaluation system based on “equal fluidity” to screen and optimize chemical admixtures suitable for high-concentration BSS. Three typical superplasticizers—polycarboxylate (PCE), [...] Read more.
To address the inherent conflict between fluidity and stability in high-concentration unclassified tailings slurries for blasthole stemming slurry (BSS), this study establishes an evaluation system based on “equal fluidity” to screen and optimize chemical admixtures suitable for high-concentration BSS. Three typical superplasticizers—polycarboxylate (PCE), naphthalene-based (NF), and melamine-based (MF)—were selected to systematically compare their effects on rheological parameters and bleeding performance under a controlled, consistent fluidity condition (16.0 ± 0.5 cm). The results indicate that the effectiveness of superplasticizers exhibits noticeably concentration dependence. While NF demonstrates the highest dispersion efficiency at low concentrations, PCE emerges as the sole effective admixture capable of maintaining the fluidity of high-concentration BSS (71% solid mass fraction), attributed to its robust steric hindrance effect. Rheological analysis reveals that the PCE-modified BSS exhibits a unique state characterized by “low yield stress and high differential viscosity,” which effectively decouples the contradiction between macroscopic flow and microscopic stability. Furthermore, the synergistic effect of high concentration and PCE constructs a kinetically stable suspension system, achieving “zero bleeding.” This study confirms that PCE is the optimal choice for preparing high-concentration pumpable BSS, providing a theoretical foundation for the design of deep-hole stemming materials in mining engineering. Full article
(This article belongs to the Section Energy Systems)
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15 pages, 16869 KB  
Article
Enhancing Bone Healing with a Priming Stimulus
by Michael Tanzer, Misghana Kassa, Nitin Chandra Teja Dadi, Tarek Klaylat, Rahul Gawri, Paul Martineau and Adam Hart
Life 2026, 16(7), 1111; https://doi.org/10.3390/life16071111 - 3 Jul 2026
Viewed by 136
Abstract
Bone healing is a complex regenerative process regulated by interactions between skeletal and host biologic responses, and failure of bone repair remains a major challenge in orthopedic surgery. Using a murine model, this study investigated whether a preemptive priming stimulus could enhance healing [...] Read more.
Bone healing is a complex regenerative process regulated by interactions between skeletal and host biologic responses, and failure of bone repair remains a major challenge in orthopedic surgery. Using a murine model, this study investigated whether a preemptive priming stimulus could enhance healing of a subsequent contralateral cortical bone defect and whether the type and timing of the stimulus influenced this response. Skeletally mature male mice were randomized into six groups (n = 6/group) receiving either no stimulus, a skin incision, skin and muscle incisions, or a unicortical femoral drill hole stimulus. A subcritical-sized 1 mm × 2 mm unicortical defect was subsequently created in the contralateral femur after intervals of 2, 6, or 12 weeks, depending on group allocation. Femora were harvested 8 weeks later for micro-computed tomography, histology, and immunofluorescence analyses. Mice undergoing muscle elevation 2 weeks prior to defect creation and mice receiving drill hole stimulus 12 weeks prior demonstrated the greatest degree of cortical regeneration and healing of the contralateral subcritical-sized defect, with normalized cortical thicknesses reaching 104% and 109% of adjacent native cortex, respectively. Histologic analysis confirmed restoration of mature cortical architecture in these groups. Immunofluorescence analysis demonstrated a relative shift toward an Arg1-associated reparative macrophage profile with reduced iNOS-associated inflammatory signaling, suggesting that modulation of the innate immune response contributed to the enhanced regenerative healing observed. These findings demonstrate that priming stimuli can enhance subsequent bone healing in a timing- and stimulus-dependent manner and may represent a novel strategy to optimize bone regeneration. Full article
(This article belongs to the Section Medical Research)
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34 pages, 2167 KB  
Article
Effects of Multifunctional Lactic Acid Bacteria Strains and Kefir Ferment on Microbiological, Physicochemical, Nutritional and Sensory Attributes of Pasteurized Goat’s Milk Cheese
by Yara Loforte, André Martinho de Almeida, Vasco Cadavez and Ursula Gonzales-Barron
Appl. Microbiol. 2026, 6(7), 75; https://doi.org/10.3390/applmicrobiol6070075 - 3 Jul 2026
Viewed by 78
Abstract
In this study, previously selected lactic acid bacteria (LAB)—Leuconostoc mesenteroides, Lacticaseibacillus paracasei, and Loigolactobacillus coryniformis—as well as kefir ferment were evaluated as adjunct cultures in pasteurized goat’s milk cheese. Microbiological and physicochemical attributes of cheese treatments were characterized during [...] Read more.
In this study, previously selected lactic acid bacteria (LAB)—Leuconostoc mesenteroides, Lacticaseibacillus paracasei, and Loigolactobacillus coryniformis—as well as kefir ferment were evaluated as adjunct cultures in pasteurized goat’s milk cheese. Microbiological and physicochemical attributes of cheese treatments were characterized during the 60-day maturation period, whereas texture profile, proximate composition, and sensory analysis were carried out in the final product. Mesophiles and LAB remained high (>8 log10 CFU/g) throughout maturation, whereas the control exhibited significantly lower counts (~7 log10 CFU/g; p < 0.001). For Staphylococcus aureus, the most pronounced reductions occurred in kefir > L. mesenteroides > LAB cocktail, with final counts of 3.67 ± 0.241, 4.26 ± 0.241, and 4.36 ± 0.241 log10 CFU/g, respectively. Cheeses containing adjunct cultures exhibited higher titratable acidity (up to 0.1971 ± 0.0180 g lactic acid/kg cheese) and lower pH (5.41 ± 0.0526), indicating a quicker acidification process during ripening. Kefir > L. mesenteroides > LAB cocktail cheeses achieved the highest overall acceptance scores (9.15 ± 0.285, 8.44 ± 0.285, and 8.39 ± 0.285, respectively), being characterized by perceivably less holes, softer, less crumbly, and non-rubbery texture. Incorporation of kefir and selected LAB strains can be considered as effective functional adjunct cultures for artisanal goat cheese production. Full article
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18 pages, 25463 KB  
Article
Deep Drawing of Additively Manufactured Composite Architected Discs: Effect of Infill Geometry and Feature Size on Formability
by Luca Giorleo and Elisabetta Ceretti
Appl. Sci. 2026, 16(13), 6665; https://doi.org/10.3390/app16136665 - 3 Jul 2026
Viewed by 66
Abstract
Additively manufactured composite architected discs offer a potential route for producing lightweight semi-finished blanks that can subsequently be shaped by conventional forming processes. However, the relationship between infill architecture, feature size, and deep-drawing formability remains poorly understood. This study investigates the deep-drawing response [...] Read more.
Additively manufactured composite architected discs offer a potential route for producing lightweight semi-finished blanks that can subsequently be shaped by conventional forming processes. However, the relationship between infill architecture, feature size, and deep-drawing formability remains poorly understood. This study investigates the deep-drawing response of material-extruded short-fibre-reinforced polymer composite discs by combining experimental tests and finite element simulations. Four infill strategies, namely perforated body, re-entrant, square and triangular, were first compared at drawing depths of 10 and 20 mm. The perforated body and re-entrant geometries were successfully formed at 10 mm, whereas only the perforated body withstood 20 mm without macroscopic failure. A second campaign focused on perforated discs with hole diameters of 2.5, 5, 7.5 and 10 mm. All configurations were drawable at 10 mm, while the 2.5 mm case failed at 20 mm. Statistical analysis confirmed that hole diameter significantly affected both retained cup height and side-hole aspect ratio. At 20 mm, larger holes reduced local ovalization but increased elastic recovery, leading to lower retained cup height. FEM simulations were used as an interpretative first-order model. They supported the experimental trends by comparing deformation modes, tensile/compressive stress redistribution, forming energy and strain localization. The results show that the formability of architected composite blanks is governed not only by material volume or porosity but by the ability of the internal architecture to accommodate deformation through a suitable balance between local stiffness and geometric compliance. These findings provide design-oriented guidelines for the development of additively manufactured architected blanks intended for hybrid additive–forming manufacturing routes. Full article
(This article belongs to the Special Issue Additive Manufacturing of Fiber Composite Structures)
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10 pages, 2767 KB  
Proceeding Paper
Integration of XFEM and XIGA for Stress Concentration Analysis of Holes and Cracks in Isotropic and Functionally Graded Plates
by Huu-Dien Nguyen
Eng. Proc. 2026, 145(1), 4; https://doi.org/10.3390/engproc2026145004 - 2 Jul 2026
Viewed by 50
Abstract
In recent decades, numerical methods have become indispensable tools for solving complex problems in science and engineering. Among these, the finite element method (FEM) is widely recognized as a powerful computational approach. However, traditional FEM has significant limitations when modeling discontinuities such as [...] Read more.
In recent decades, numerical methods have become indispensable tools for solving complex problems in science and engineering. Among these, the finite element method (FEM) is widely recognized as a powerful computational approach. However, traditional FEM has significant limitations when modeling discontinuities such as cracks, holes, or material interfaces, particularly in functionally graded materials (FGMs). To address these challenges, this study proposes an advanced framework that integrates the Extended Finite Element Method (XFEM) with Isogeometric Analysis (XIGA), referred to as XFEM–XIGA, to simulate stress concentration factors (SCFs) around circular holes in both isotropic and FGM plates. The proposed methodology employs the level-set method to represent discontinuous boundaries and incorporates appropriate enrichment functions into the displacement field, allowing accurate modeling of stress concentrations without the need for remeshing. MATLAB codes were developed to implement this integration, providing a flexible computational platform for practical engineering applications. The performance of the proposed XFEM–XIGA approach was evaluated using several benchmark problems, including isotropic plates with circular holes near material boundaries and FGMs subjected to uniaxial tensile loading. The results obtained from the XFEM–XIGA model were compared with analytical solutions, standard FEM results, and available experimental data. For isotropic plates, the XFEM–XIGA model achieved a stress concentration error of 1.71%. For FGM plates with cracks or circular holes, the error was 2.55% compared with exact solutions. These findings demonstrate the robustness and accuracy of the integrated method in handling complex geometries and heterogeneous material properties. Overall, this study shows that the combination of XFEM and XIGA offers an efficient and reliable tool for analyzing stress concentration factors in FGM structures. The proposed approach provides improved modeling capabilities for industrial components where stress concentrations at material boundaries are critical to structural integrity and performance. Full article
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21 pages, 1182 KB  
Article
Subpixel Edge Localization via Ruled-Sigmoid Surfaces and Its Application for Precision Analysis of Cycloidal Gear Profiles
by Jing Zhang, Po Du, Wenzhen Zhao and Wenhui Zhao
Sensors 2026, 26(13), 4193; https://doi.org/10.3390/s26134193 - 2 Jul 2026
Viewed by 191
Abstract
To overcome the limitations of single-dimensional data and low efficiency in traditional cycloidal gear inspection, a comprehensive machine vision-based method was proposed. A high-precision vision platform was established, and a Sigmoid surface-based edge detection algorithm was employed for sub-pixel edge localization. Logarithmic transformation [...] Read more.
To overcome the limitations of single-dimensional data and low efficiency in traditional cycloidal gear inspection, a comprehensive machine vision-based method was proposed. A high-precision vision platform was established, and a Sigmoid surface-based edge detection algorithm was employed for sub-pixel edge localization. Logarithmic transformation combined with light intensity compensation was applied to correct saturation-induced errors. The pixel equivalent and compensation coefficient were systematically calibrated using a dot-matrix plate and gauge blocks. A sub-pixel tooth profile model in the physical coordinate system was reconstructed through pixel equivalent calibration, dynamic light intensity compensation, and multi-coordinate transformation. Comparative tests against a coordinate measuring machine (CMM) verified that the point-to-point deviation between the two measurement systems was within 10 μm (maximum 11.62 μm). The inherent tooth profile deviation of the tested cycloidal gears, which reflects the machining quality of workpieces, ranged from 24 μm to 37 μm. Multiple repeated tests prove that the system achieves a repeat positioning accuracy of 0.8 μm. Based on the measurement characteristics, a hybrid analytical method integrating Cartesian and polar coordinate systems was developed, enabling the simultaneous evaluation of critical geometric tolerances, such as the diameters of the center hole and crankshaft hole. The full inspection cycle for cycloidal gears was reduced to 13 s, which demonstrates a substantial efficiency improvement over traditional methods. Full article
(This article belongs to the Special Issue Advanced Sensors for Image Processing and Analysis)
15 pages, 8613 KB  
Article
Effects of Topographical Differences on Macroinvertebrate Access and Litter Decomposition in a Temperate Broad-Leaved Forest
by Kohei Nakatsuji, Sonoko D. Bellingrath-Kimura and Tomohiro Yoshida
Forests 2026, 17(7), 783; https://doi.org/10.3390/f17070783 - 2 Jul 2026
Viewed by 164
Abstract
Geodiversity, particularly topographical gradients, significantly influences ecosystem function by creating heterogeneous environmental conditions. This study examined how local-scale microtopography and litter bag perforation affected leaf litter decomposition rates in a humid-temperate secondary forest. We categorized microtopography into ridge, valley, southwest slope, and northeast [...] Read more.
Geodiversity, particularly topographical gradients, significantly influences ecosystem function by creating heterogeneous environmental conditions. This study examined how local-scale microtopography and litter bag perforation affected leaf litter decomposition rates in a humid-temperate secondary forest. We categorized microtopography into ridge, valley, southwest slope, and northeast slope, with relative height differences of around 20 m. Using the litter bag method comparing non-perforated (1 mm mesh) and perforated (with 6 mm holes) bags, we measured leaf litter mass loss and moisture content of Quercus serrata over 6 and 12 months. While microtopography caused only slight differences in leaf litter moisture content, it significantly influenced decomposition rates. Leaf litter mass loss was lower in valley microtopography compared to the southwest slope and ridge microtopography. We infer that topographical differences in unmeasured microclimatic factors, such as solar radiation and soil temperature, may have potentially driven these spatial variations in decomposition. Furthermore, because the litter bag perforation did not significantly promote further mass loss, our results suggest that baseline decomposition driven by organisms capable of passing through the 1 mm mesh (e.g., microbes and meso/microfauna) might have been sufficiently high in this environment. These findings highlight that local-scale microtopographical differences enhance the spatial heterogeneity of leaf litter decomposition in forest ecosystems. Full article
(This article belongs to the Section Forest Ecology and Management)
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20 pages, 4322 KB  
Article
Isolated Dicyanoaurate(I) as a Polycentered σ-Hole Interaction Acceptor: A Combined Crystallographic and Theoretical Survey
by Irina S. Aliyarova, Daniil M. Ivanov and Elena Yu. Tupikina
Chemistry 2026, 8(7), 91; https://doi.org/10.3390/chemistry8070091 - 1 Jul 2026
Viewed by 218
Abstract
The nucleophilic properties of the isolated dicyanoaurate(I) anion in σ-hole interactions were investigated using theoretical calculations of models from 19 crystalline literature structures. The study focuses on the ability of [Au(CN)2] to participate in various noncovalent interactions, including halogen, chalcogen, [...] Read more.
The nucleophilic properties of the isolated dicyanoaurate(I) anion in σ-hole interactions were investigated using theoretical calculations of models from 19 crystalline literature structures. The study focuses on the ability of [Au(CN)2] to participate in various noncovalent interactions, including halogen, chalcogen, pnictogen, and tetrel bonds. The research reveals that both nitrogen atoms of the cyanide ligands and the gold(I) center exhibit nucleophilic behavior. The nature of all interactions and philicities of interacting atoms were confirmed using a set of theoretical methods, including QTAIM topological analysis, noncovalent interaction plots (NCIplot), electrostatic potential (ESP) surfaces, electron localization function (ELF), analysis of electron density (ED), and electrostatic potential (ESP) minima in their 1D profiles along the bond paths, BSSE corrected dimerization energies, and NBO charge-transfer analysis. The study demonstrates that the dicyanoaurate(I) anion can act as a versatile building block in supramolecular chemistry, participating in multiple types of noncovalent interactions through different sites, including first confirmed examples of gold(I)-involving intermolecular chalcogen bonds. Full article
(This article belongs to the Section Crystallography)
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7 pages, 763 KB  
Proceeding Paper
An Equiangular Wedge-Based Energy Hole Detection and Prevention Strategy for Wireless Sensor Networks
by Monika Parameswaran and Vijayalakshmi Shanmugam
Eng. Proc. 2026, 148(1), 1; https://doi.org/10.3390/engproc2026148001 - 30 Jun 2026
Viewed by 72
Abstract
Clustering is the process in Wireless Sensor Networks (WSNs) used to make the routing process efficient and for selecting the optimized path for sending the data, considering metrics like energy consumption and node distance. Many clustering routing algorithms are addressed for selecting the [...] Read more.
Clustering is the process in Wireless Sensor Networks (WSNs) used to make the routing process efficient and for selecting the optimized path for sending the data, considering metrics like energy consumption and node distance. Many clustering routing algorithms are addressed for selecting the best path. Among them, Progressive Index Modulation in Intra cluster and Inter cluster routing algorithms uses the index shifting technique for distributing the cluster head role among the sensor nodes. Because of static node deployment, WSN causes the energy hole formation. Hence, this manuscript proposes an Equiangular Wedge Energy Hole Detection (EWED) algorithm for multi-hop WSNs to detect and prevent energy holes. In the hole detection phase, the network region is split into equiangular wedges, where each node serves as a generating point in the geometry to create a Region of Interest (ROI). Finally, the simulation results reveal that the EWED achieves higher network performance compared to the existing clustering routing algorithms. Full article
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21 pages, 1785 KB  
Article
A Single Ribonucleotide and the Various Possibilities for Charge Transfer Modulation Through ds-DNA: A Density Functional Theory Study
by Boleslaw T. Karwowski
Cells 2026, 15(13), 1194; https://doi.org/10.3390/cells15131194 - 30 Jun 2026
Viewed by 138
Abstract
Ribonucleotides are frequently incorporated into DNA during the replication of genetic information and, if missed during ribonucleotide excision repair, they may undergo phosphodiester bond rearrangement or cleavage. These changes can in turn lead to deformation of the spatial geometry of the local double [...] Read more.
Ribonucleotides are frequently incorporated into DNA during the replication of genetic information and, if missed during ribonucleotide excision repair, they may undergo phosphodiester bond rearrangement or cleavage. These changes can in turn lead to deformation of the spatial geometry of the local double helix and potentially interfere with charge transfer through ds-DNA. This process is believed to support long-range communication between proteins involved in genome replication and repair. This study theoretically explores how a single embedded riboadenosine (A3) affects the structure, electronic properties, and charge-transfer properties of double-stranded DNA ([A1G2A3G4A5]*[T5C4T3C2T1]). In particular, the study focuses on four products formed at the ribonucleotide site: native 3′,5′-linkage (R-DNA), the 2′,3′-cyclic phosphate intermediate (IM-R-DNA), rearranged 2′,5-linked (RE-R-DNA), and the single-strand-break cleavage product (SSB-R-DNA). This theoretical investigation was performed at the M06-2X/6-31++G**//M06-2X/D95** level of theory in the aqueous phase. Significant spatial geometry perturbations were found at the central part of ds-oligonucleotides, i.e., the A3T3|G4C2 region, where the modified linkage affected the base overlap and stacking interactions most strongly; in the rearranged and cleaved forms, stacking at this site decreased by about 7 kcal•mol⁻¹ relative to native DNA. Global electronic analysis showed that R-DNA had the highest ionisation potential and the lowest electron affinity, whereas SSB-R-DNA displayed the lowest adiabatic ionisation potential and the highest adiabatic electron affinity, indicating a much greater tendency to stabilise excess charge. At the base-pair level, G2C4 was usually the preferred hole sink, except in RE-R-DNA, where G4C2 was favoured. In contrast, electron localisation was generally favoured at G4C2, while, in SSB-R-DNA, the A3T3 pair became the most favourable electron-accepting site. Overall, the results show that even a single ribonucleotide, depending on its linkage chemistry, can substantially reshape charge migration through ds-DNA and may therefore influence lesion recognition, repair efficiency, and genome stability. Full article
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