Browse Articles

Experiments and physical Investigation on the adsorption of methylene on activated carbon

Emergence of rotating clusters in active Brownian particles with visual perception

We examine the group formation and subsequent dynamics of active particles that are equipped with a visual perception using Langevin dynamics simulations. These particles possess an orientational response to the position of the nearest neighbors, which are within a vision cone of these particles. We observe the emergence of rotating clusters when the visual perception of the particles is in the intermediate range. We have found that the persistent motion of these active particles is intimately correlated with the emerging structures by analyzing the persistence probability as well as the orientational correlation function. For rotating clusters, the persistent probability is found to be very quickly decaying, and the orientational correlation function shows oscillatory behavior.

Solar photovoltaic feed-in tariffs: viability analysis and policy recommendations

Liquid-phase epitaxy to ice VI and ice XII in accordance with Ostwald’s step rule

Hexagonal ice (ice Ih) collapses into high-density amorphous ice (HDA) under low-temperature compression, and HDA subsequently transforms into ice IV, VI, or XII upon heating at different pressures. However, the microscopic details that prioritize one among multiple crystallization pathways remain poorly understood. Recently, our molecular dynamics (MD) simulations revealed that ice Ih can avoid pressure-induced amorphization if it adopts a specific hydrogen-ordered configuration, instead transforming into an experimentally unreported phase (called ice M), which then transforms to ice XII upon heating. However, the molecular mechanisms responsible for triggering the ice M-to-XII transition have not yet been clarified. In this study, we perform MD simulations of solid–liquid coexistence between ice M and its hydrogen-disordered counterpart (ice Md). We identify a specific crystallographic plane that promotes the nucleation of ice XII. Moreover, we find that another plane of ice M/Md facilitates the formation of ice VI through a previously unreported intermediate phase, denoted ice Md2. Calculated chemical potentials suggest that these sequential liquid-phase epitaxies follow Ostwald’s step rule.

TRPV1 deletion in male mice alters cardiomyocyte ultrastructure without affecting baseline cardiac function

Abstract The Transient Receptor Potential Vanilloid 1 (TRPV1) channel is implicated in various cardiovascular processes, including nociception, inflammation, and ischemia-reperfusion injury, yet its role in maintaining baseline cardiac structure and function remains unclear. To address this, we performed a bibliometric analysis of 331 publications (2004–2025) and conducted in viv o and ex vivo cardiac phenotyping of sedentary male TRPV1 knockout (TRPV1 ⁻/⁻ ) and wild-type (TRPV1 ⁺/⁺ ) mice (8–16 weeks). Echocardiography, patch-clamp electrophysiology, Ca²⁺ handling assays, mitochondrial function tests, and ultrastructural analyses were employed. Bibliometric mapping identified three major research clusters related to TRPV1 in cardiovascular science: ischemia–reperfusion injury, vascular/metabolic regulation, and autonomic control, with no prior studies assessing baseline cardiac function in TRPV1 −/− mice. Functional assessments revealed no significant differences between genotypes in echocardiographic parameters, action potential properties, L-type Ca²⁺ currents, Na⁺–Ca²⁺ exchange, or mitochondrial performance. Ca²⁺ transient kinetics exhibited minor alterations without functional impact. Ultrastructural evaluation revealed subtle changes, including slightly longer sarcomeres and altered nuclear morphology (reduced circularity and solidity), while reticulum-mitochondria interfaces remained intact. These findings indicate that deleting TRPV1 does not substantially impair basic cardiac function in young male mice, suggesting a limited role in normal physiology and potential relevance primarily under pathological or stress-induced conditions.

Electronic fluctuations, cation clustering, and ionic dynamics in molten silver iodide

Molten salts are high-temperature ionic liquids whose unique combination of strong Coulombic interactions, large polarizabilities, and high ionic conductivities makes them central to energy storage, metallurgy, and nuclear technology. Understanding the delicate balance of Coulomb forces, short-range repulsion, and electronic polarization, particularly regarding the role that electronic fluctuations play in their structure and dynamics, is critical for predictively designing molten salts for applications of interest. We investigate the importance of electronic fluctuations in molten AgI using density functional theory, a universal machine learning model (Orb), and a classical, empirical pairwise model of interionic interactions. We find that the polarizability of iodide ions screens cation–cation interactions, leading to pronounced cation clustering. Iodide’s directional polarization fluctuations enhance Ag+ diffusion, manifesting as enhanced force fluctuations and structure in the time-dependent friction experienced by the cations. The coupling between iodide polarization fluctuations and silver diffusion creates a dynamic asymmetry; Ag+ motion is tightly linked to the instantaneous polarization of neighboring I−, whereas I− dynamics are relatively unperturbed by electronic fluctuations. For all structural and dynamic quantities investigated, the Orb model is in excellent agreement with density functional theory-based simulations, highlighting the ability of this universal neural network potential to capture many-body polarization effects. In contrast, the empirical force field fails to reproduce key structural and dynamic quantities involving cations, ultimately because it neglects dynamic electronic fluctuations. Our findings connect liquid-state ionic dynamics to the “electronic paddle-wheel” mechanism of ionic diffusion in superionic solids and motivate further exploration of polarization fluctuation effects in complex electrolytes and ionic liquids.

High-resolution landfill characterization using SAR remote sensing and cloud-based processing

Abstract Solid waste management in developing countries such as India faces persistent challenges due to weak monitoring systems and the absence of reliable reporting mechanisms for landfill statistics. To address this gap, this study develops a remote sensing methodology that integrates Python programming with the Sentinel Application Platform (SNAP) to generate Digital Elevation Models (DEMs) from Sentinel-1 synthetic aperture radar (SAR) imagery for quantifying landfill characteristics. Key parameters, including waste height and volumetric estimates, were extracted from satellite observations and processed through Google Earth Engine (GEE), enabling efficient large-scale analysis. A total of 80 landfill sites distributed across India were examined, providing the first nationwide assessment of landfill volume using a uniform and replicable framework. Field validation was conducted at two representative sites, Gondiya Landfill and Ujjain Ring Road Trenching Ground, through drone surveys and Differential Global Positioning System (DGPS) measurements. The evaluation showed deviations of 21.12% and 0.12% in height, 0.7% and 0.65% in area delineation, and 20.21% and 0.8% in volume for Gondiya and Ujjain, respectively, confirming the reliability of the proposed approach. These results demonstrate that SAR-based DEMs offer a cost-effective and scalable solution for systematic, near real-time monitoring of landfills across large regions. The framework not only supports capacity planning, environmental assessments, and policy formulation but also provides a pathway for developing countries to transition toward data-driven waste management strategies in the context of rapid urbanization and increasing waste generation.

Coarse-grained representation of cucurbiturils in aqueous media within the Martini 3 force field

Cucurbit[n]urils (CB[n]s) are a class of synthetic cavitands well-suited for host–guest complexation owing to their capacity to accommodate a broad range of neutral and cationic species with diverse structural features. Elucidating the geometry and dynamics of the resulting complexes, together with their supramolecular assemblies with potential applications in nanotechnology and materials science, is an active area of contemporary research. In the present study, we employed molecular dynamics (MD) simulations to construct coarse-grained models for CB[n] (n = 6–8), designed to be compatible with the Martini 3 force field. Parameter optimization was performed following the standard procedure of matching structural characteristics and the free energies of transfer between octanol and water as obtained from atomistic MD simulations. Our results show that the models generated using this approach accurately reproduce the size and shape of the cavitands, as well as the hydration patterns of their cavities. The validity of the models was demonstrated through the reproduction of interactions with encapsulated amino acids, namely, Met and Leu in CB[6], and Tyr and Trp in CB[7]. The models additionally predicted the stability and configurational behavior of the corresponding host–guest complexes. The accuracy of the models was further assessed by analyzing the relative orientation and mobility of three nitroxide spin probes [TEMPO (2,2,6,6-tetramethylpiperidinyl-1-oxy), 4-carboxy-TEMPO, and 4-amino-TEMPO] inside CB[7] and CB[8] cavities. Reasonable agreement was achieved for spin probe encapsulation in CB[7] upon refinement of the bead type assigned to the nitroxide fragment, whereas the mobility within the CB[8] cavity was overestimated, particularly in the case of the 4-amino-TEMPO probe.

Overactive bladder phenotype induced by chronic activation of hypothalamic neuroendocrine stress pathways in rats with no extrinsic behavioral stress applied

Abstract Overactive urinary bladder (OAB) negatively impacts quality of life, and stress is known to play a key role in its development. However, the mechanisms linking stress to OAB are not yet fully understood. This study examined how chronic activation of neuroendocrine stress pathways, independently of environmental or psychological stressors, affects bladder function and the control of micturition. Utilizing the central role of brain-derived-neurotrophic factor (BDNF) in orchestrating the neuroendocrine stress response within the paraventricular nucleus of the hypothalamus (PVN), our novel experimental model subjected 10-week-old male Sprague Dawley rats to bilateral PVN injections of AAV2 viral vectors expressing either BDNF or GFP (for control). Urine voiding behavior was assessed in UroVoid metabolic cages over 14 weeks post-injections. Bladder strip myography, assessment of bladder wall mechanics, and histology were also conducted to determine any BDNF-induced differences in bladder contractility, capacity and morphology. Prolonged activation of neuroendocrine stress mechanisms with BDNF overexpression in the PVN significantly reduced intermicturition intervals and voided volumes, lowered bladder capacity, and induced relative bladder wall hypertrophy but had no effect on bladder wall mechanics or detrusor contractility. These results indicate that chronic activation of neuroendocrine stress pathways, even without additional environmental or psychological influences of stress, lead to a significant OAB phenotype and reduced bladder capacity.

Compositional fluctuations and polymorph selection in crystallization of model soft colloids

Understanding polymorph selection in atomic and molecular systems and its control through thermodynamic conditions and external factors (such as seed characteristics) is fundamental to the design of targeted materials and holds great significance in materials sciences. In this work, using Monte Carlo simulations on the Gaussian core model and hard-core Yukawa colloidal systems, we investigated the control of polymorph selection and explored the underlying mechanisms by tuning thermodynamic parameters. We demonstrate that by carefully modifying the free energy landscape to render the globally stable face-centered cubic (FCC) phase metastable with respect to the body-centered cubic (BCC) phase, the polymorphic identity of particles transitions from FCC-dominated to BCC-dominated via an intermediate regime where both phases nucleate—either selectively or competitively—giving rise to a critical-like composition fluctuation of the growing solid-like cluster during the nucleation process. We further probed the critical solid-like cluster compositions, especially in the vicinity of the fluid–BCC–FCC triple point, where the three phases coexist, and observed an interpenetrating arrangement of FCC- and BCC-like particles rather than a commonly observed non-classical core–shell-like two-step nucleation scenario. In addition, we developed a supervised machine learning approach based on structural descriptors derived from persistent homology, a topological data analysis method, to uncover the polymorph selection signatures encoded in local structural fluctuations of the metastable fluid. We believe that the insights gained from this work have the potential to add to the ongoing efforts to control crystallization pathways to obtain the desired functional material.

Intense pulsed light treatment improved tear film quality and reduced ocular surface inflammation in dry eye patients

Global diabatic potential energy surfaces of the BeH2 system constructed using neural network method

High-quality diabatic potential energy surfaces (PESs) for the 11A′ and 21A′ electronic states of the BeH2 system were constructed using a neural network approach incorporating symmetry-restricted functions, based on 13 172 high-level ab initio energy points. The ab initio calculations were performed at the MRCI-F12/AVQZ level of theory. After obtaining the diabatic PES matrix, a detailed examination of the elements of the diabatic coupling matrix was carried out. The results indicate that the newly developed diabatic PESs provide a reasonable description of the transitions between the electronic states. To further validate the diabatic PESs, dynamical calculations for the Be(1S) + H2 (v0 = 0, j0 = 0) reaction were performed based on both the adiabatic and diabatic PESs. A comparison between the adiabatic and nonadiabatic dynamical results reveals that, due to nonadiabatic effects, an energy barrier emerges along the reaction path, leading to a higher reaction threshold in the nonadiabatic case than in the adiabatic case. Furthermore, over the investigated collision energy range, the adiabatic results are significantly higher than the nonadiabatic results, underscoring the important role played by nonadiabatic effects in the reaction process, which should not be neglected.

Study on the mechanical properties and permeability evolution of sandstone under cyclic loading and unloading stress-seepage coupling

Machine learning potentials accurately reproduce vibrational dynamics in complex environments

Vibrational spectroscopy provides a bond-specific view of molecular structure and dynamics, but translating spectroscopic observables to local environments requires the development of accurate models to compute spectroscopic observables from simulations. Recent advances in machine learning interatomic potentials (MLIPs) provide ab-initio-like accuracy at low computational cost, opening new opportunities for developing general, transferable models that can predict spectroscopic observables without system-specific parameterization. Here, we benchmark the performance of the Universal Model of Atoms (UMA), a recently developed MLIP, for predicting IR absorption spectra and picosecond frequency fluctuations of an ester carbonyl in a range of solvents. UMA results are compared with two established approaches: an empirical frequency map parameterized for the ester carbonyl and the semiempirical tight-binding method, GFN2-xTB. We find that UMA reproduces experimental observables with accuracy comparable to traditional methods, while offering broader generality and efficiency.

Research on the performance inspection of large-span cable-stayed bridges under multi-physics field information guidance

The effect of an optical cavity on diabatic tunneling in an ensemble of symmetric double-well systems

The vacuum field of an optical cavity can potentially modify chemical reactivity and other dynamical properties via vibrational strong coupling (VSC). This intriguing finding has inspired numerous studies, but the underlying mechanisms remain unresolved. While many theoretical efforts focus on solvent or nuclear fluctuations, the tunneling overlap in non-adiabatic processes is usually assumed unperturbed by the cavity field. This paper presents a rigorous calculation of the tunneling splitting and associated ground-state shift resulting from the non-adiabatic coupling between two degenerate, harmonic diabatic surfaces in the ground vibrational state manifold under VSC. Based on this calculation, the tunneling splitting is suppressed by the cavity field for a single-molecule or a few-molecule system, but this cavity-induced effect is neither resonant nor cooperative and vanishes in the thermodynamic limit. This prediction demonstrates the many facets of VSC-induced phenomena and sheds new light on cavity-modified non-adiabatic processes, including charge transfer, Förster resonance energy transfer, energy relaxation, and conical intersection.

Exploring the expression and prognostic roles of LAD1 in lung adenocarcinoma

Abstract Lung adenocarcinoma (LUAD) is a common subtype of non-small cell lung cancer (NSCLC) with a poor prognosis. To identify novel biomarkers and understand the underlying mechanisms in LUAD, we conducted a comprehensive analysis using single-cell and bulk RNA sequencing data. Our study focused on LAD1, a basement membrane filament protein that has been implicated in tumorigenesis in various cancers. We analyzed scRNA-seq data from 10 LUAD patients and identified nine cell subgroups, with LAD1 specifically expressed in cancer cells. Further analysis revealed significant correlations between LAD1 and genes associated with LUAD progression, including SFTPB, S100A6, CEACAM6, KRT19, S100A10, ANXA2, S100A11, and CAPN2. We investigated the effects of altered LAD1 expression on differentially expressed genes (DEGs), biological processes, and signaling pathways. Furthermore, we collected cancer tissue and corresponding adjacent tissue samples from 36 LUAD patients, used immunohistochemical staining to detect LAD1 expression, and analyzed its correlation with clinicopathological characteristics. We knocked down the expression of LAD1 in A549 cells using siRNA, and detected changes in LUAD cell migration and invasion ability through scratch healing assay and Transwell assay. Our results indicated diverse effects of LAD1 at both the single-cell and whole tumor levels, with a convergence on processes associated with tumor progression. In lung adenocarcinoma tissues, LAD1 was significantly upregulated, particularly in the cancer cell subgroup within tumors. Immunohistochemical results showed that LAD1 was highly expressed in LUAD, and knocking down LAD1 could inhibit LUAD cell migration and invasion. Pan-cancer analyses demonstrated LAD1 as an independent prognostic factor for overall survival in LUAD. Moreover, we developed a nomogram model incorporating LAD1 expression and clinical parameters, which demonstrated good predictive performance. The high expression of LAD1 in cancer cells, its associations with LUAD-related genes, and its links to biological processes and pathways suggest its potential biological relevance and that it merits further investigation. Overall, this study provides insights into LUAD and supports LAD1 as a gene worthy of further investigation.

Microwave and terahertz frequencies of O2 determined with saturated absorption spectroscopy near 763 nm

We report kilohertz-level precision measurements of magnetic dipole transitions in the 16O2A-band using optical frequency comb-referenced cavity ring-down saturation absorption spectroscopy. Under a zero magnetic field, 30 transitions were recorded with center frequency uncertainties within several kilohertz, representing an improvement of two orders of magnitude over previous studies. From these measurements, 19 ΔN = 0 (microwave) and 12 ΔN = 2 (terahertz) ground-state rotational frequencies were derived using the combination difference method. A global fit of the data produced a new set of spectroscopic parameters for the X3Σg−(0) and b1Σg+(0) states, achieving a root-mean-square deviation of 18 kHz and surpassing earlier benchmarks. Our results reveal systematic deviations in existing terahertz frequency data and demonstrate that saturation spectroscopy provides superior accuracy for determining rotational energies compared to direct microwave or terahertz measurements, particularly at high rotational quantum numbers. This work establishes the most precise frequency reference to date for the oxygen A-band and terahertz region, supporting future advances in high-resolution spectroscopic databases, atmospheric remote sensing, and interstellar O2 searching.

Cross-modal edge-enhanced detector for UAV-based multispectral object detection

Constructing initial wave packets for time-dependent non-reactive scatterings at low collision energies

The scatterings between cold atoms, molecules, and ions provide an important playground for exploring cold physics and chemistry. Quantum scattering theory is essential to understanding the quantum mechanical nature of reactive and non-reactive scattering processes, providing comprehensive information on the dynamic scattering event. At low collision energies, the time-independent method is commonly used, but it suffers from a steep-scaling law with respect to the problem size. The present work develops the time-dependent wave packet method for non-reactive scatterings at low collision energies by constructing initial wave packets that are free of opposite momentum components, which otherwise emerge from the extended momentum range intrinsic to the finite Gaussian-shaped initial wave packet. These components have no influence on the reactive channel but interfere with the non-reactive elastic parts after being reflected by the barrier. Three schemes—the direct cut, the smooth elimination, and the direct construction—are proposed to alleviate the influence of the opposite components, and they are applied to three examples, a one-dimensional toy model, the H + H2 system, and the O + OH system, to demonstrate their performance in non-reactive scatterings at low collision energies.