Local Environment Research Articles

Accelerating materials property prediction via a hybrid Transformer Graph framework that leverages four body interactions

Machine learning has advanced the rapid prediction of inorganic materials properties, yet data scarcity for specific properties and capturing thermodynamic stability remains challenging. We propose a framework utilizing a Graph Neural Network with composition-based and crystal structure-based architectures, combined with a transfer learning scheme. This approach accurately predicts energy-related properties (e.g., total energy, energy above the convex hull, energy band gap) and data-scarce mechanical properties (e.g., bulk and shear modulus). Our model incorporates four-body interactions, capturing periodicity and structural characteristics. It outperforms state-of-the-art models in 8 materials property regression tasks. Also, this model predicts local atomic environments and global structural features better than several models. Transfer learning addresses mechanical property data scarcity, while separate architecture analysis allows application to materials lacking crystal structure information. Our framework’s interpretability aids in understanding elemental contributions, enhancing material design and discovery. Continuous advancements promise further performance improvements, driving efficient and accurate materials property prediction.

Propagation of neuronal micronuclei regulates microglial characteristics.

Microglia-resident immune cells in the central nervous system-undergo morphological and functional changes in response to signals from the local environment and mature into various homeostatic states. However, niche signals underlying microglial differentiation and maturation remain unknown. Here, we show that neuronal micronuclei (MN) transfer to microglia, which is followed by changing microglial characteristics during the postnatal period. Neurons passing through a dense region of the developing neocortex give rise to MN and release them into the extracellular space, before being incorporated into microglia and inducing morphological changes. Two-photon imaging analyses have revealed that microglia incorporating MN tend to slowly retract their processes. Loss of the cGAS gene alleviates effects on micronucleus-dependent morphological changes. Neuronal MN-harboring microglia also exhibit unique transcriptome signatures. These results demonstrate that neuronal MN serve as niche signals that transform microglia, and provide a potential mechanism for regulation of microglial characteristics in the early postnatal neocortex.

Field Measurements of Building Air-Conditioning Heat Rejection and the Thermal Environment in Urban Areas

In recent years, the surge in air-conditioning ownership and usage has led to significant heat rejection, impacting the surrounding atmosphere. Despite this, studies examining the spatiotemporal effects of air-conditioning heat rejection at a block scale remain limited. Additionally, comparative studies on the role of building areas with air-conditioning systems versus natural underlying surfaces in the urban thermal environment are relatively scarce. This study employs field measurements and ArcGIS technology to investigate the local thermal and humidity environments, as well as the spatiotemporal distribution of heat rejection from air-conditioning systems in Wuyi Square, Changsha. Results show that cooling tower exhausts in commercial buildings maintain relative humidity levels of 95.2% to 99.8% during the day, enhancing surrounding humidity. At night, the humidity aligns with atmospheric levels (from 50.3% to 62.5%). The cooling tower exhaust temperature is approximately 2.2 °C lower during the day and 2.4 °C higher at night compared to the surrounding temperatures. In contrast, exhausts from split-type air-conditioning units in residential buildings have an average relative humidity about 14.2% lower than the atmosphere humidity, with temperature averages being 5.2 °C higher during the day and 6.5 °C higher at night, raising surrounding temperatures. The study also finds that natural surface areas are up to 3.1 °C cooler and 9.6% more humid compared to built environment surfaces. Furthermore, residential areas have air temperatures about 0.3 °C higher than commercial zones, with a humidity distribution approximately 0.5% lower. These findings offer a theoretical foundation for enhancing urban thermal environments and informing urban planning and design.

Enhancing navigation performance in unknown environments using spiking neural networks and reinforcement learning with asymptotic gradient method

Achieving accurate and generalized autonomous navigation in unknown environments poses a significant challenge in robotics and artificial intelligence. Animals exhibits superlative navigation capabilities by combining the representation of internal neurals and sensory cues of self-motion and external information. This paper proposes a brain-inspired navigation method based upon the spiking neural networks (SNN) and reinforcement learning, integrated with a lidar system that serves as the local environment explorer, by which realizes high performance of obstacle avoidance and target arrival in mapless circumstances. An asymptotic gradient method is introduced to optimize the backpropagation during training, which facilitates the improvement of model robustness. The results of our experiments conducted on the Gazebo platform showcase how our approach effectively improves navigation performance in various intricate environments. Our approach yielded a higher success navigation rate ranging from 2% to 5%, depending on the SNN timesteps. Considering the inherent lower computational cost of SNN, this work contributes to advancing the fusion of SNN and reinforcement learning techniques for energy-efficient autonomous navigation tasks in real-world mapless scenarios.

Orthogonalized human protease control of secreted signals.

Synthetic circuits that regulate protein secretion in human cells could support cell-based therapies by enabling control over local environments. Although protein-level circuits enable such potential clinical applications, featuring orthogonality and compactness, their non-human origin poses a potential immunogenic risk. In this study, we developed Humanized Drug Induced Regulation of Engineered CyTokines (hDIRECT) as a platform to control cytokine activity exclusively using human-derived proteins. We sourced a specific human protease and its FDA-approved inhibitor. We engineered cytokines (IL-2, IL-6 and IL-10) whose activities can be activated and abrogated by proteolytic cleavage. We used species specificity and re-localization strategies to orthogonalize the cytokines and protease from the human context that they would be deployed in. hDIRECT should enable local cytokine activation to support a variety of cell-based therapies, such as muscle regeneration and cancer immunotherapy. Our work offers a proof of concept for the emerging appreciation of humanization in synthetic biology for human health.

Peddling stories: an investigation of the day-to-day realties for cyclists in Galway

Towns and cities worldwide are challenging the dominance of private cars and seeking ways to limit their use, compelled by the urgency to deal with the climate crisis. There is a growing determination to transition to more active and sustainable transport such as walking, cycling, and public transport, and to reduce our overall need for private car use in urban areas while improving public health and local environs. Cycling is a low-impact aerobic exercise and mobility option that can assist attempts to reduce private car use, cut harmful emissions, and moderate economically damaging traffic congestion in towns and cities. Cycling also offers numerous health and well-being benefits. But in towns and cities where cycling is constrained, marginalised, or ignored by transport planners, little is known about who is cycling, for what purpose, where they are cycling to and from, and their motivation to cycle. In recent times efforts have been made to improve the cycling infrastructure and better promote this mode of travel in Galway, a small city on the West coast of Ireland. This study investigates the experiences of cyclists in the city with data collected from individuals of differing ages and cycling abilities and advocates cycling continues to be marginalised and neglected in the context of implementing transport policy in the city. The findings indicate that most cyclists feel unsafe, and a prevailing car-centric policy mindset prevents cycling from developing to its potential in Galway to the detriment of the local environment, citizens' health, and new economic opportunities.

Understanding the spread of agriculture in the Western Mediterranean (6th-3rd millennia BC) with Machine Learning tools

The first Neolithic farmers arrived in the Western Mediterranean area from the East. They established settlements in coastal areas and over time migrated to new environments, adapting to changing ecological and climatic conditions. While farming practices and settlements in the Western Mediterranean differ greatly from those known in the Eastern Mediterranean and central Europe, the extent to which these differences are connected to the local environment and climate is unclear. Here, we tackle this question by compiling data and proxies at a superregional and multi-scale level, including archaeobotanical information, radiocarbon dates and paleoclimatic models, then applying a machine learning approach to investigate the impact of ecological and climatic constraints on the first Neolithic humans and crops. This approach facilitates calculating the pace of spread of farming in the Western Mediterranean area, modelling and estimating the potential areas suitable for settlement location, and discriminating distinct types of crop cultivation under changing climatic conditions that characterized the period 5900 – 2300 cal. BC. The results of this study shed light onto the past climate variability and its influence on human distribution in the Western Mediterranean area, but also discriminate sensitive parameters for successful agricultural practices.

Development of a TSR-based method for understanding structural relationships of cofactors and local environments in photosystem I

BackgroundAll chemical forms of energy and oxygen on Earth are generated via photosynthesis where light energy is converted into redox energy by two photosystems (PS I and PS II). There is an increasing number of PS I 3D structures deposited in the Protein Data Bank (PDB). The Triangular Spatial Relationship (TSR)-based algorithm converts 3D structures into integers (TSR keys). A comprehensive study was conducted, by taking advantage of the PS I 3D structures and the TSR-based algorithm, to answer three questions: (i) Are electron cofactors including P700, A-1 and A0, which are chemically identical chlorophylls, structurally different? (ii) There are two electron transfer chains (A and B branches) in PS I. Are the cofactors on both branches structurally different? (iii) Are the amino acids in cofactor binding sites structurally different from those not in cofactor binding sites?ResultsThe key contributions and important findings include: (i) a novel TSR-based method for representing 3D structures of pigments as well as for quantifying pigment structures was developed; (ii) the results revealed that the redox cofactor, P700, are structurally conserved and different from other redox factors. Similar situations were also observed for both A-1 and A0; (iii) the results demonstrated structural differences between A and B branches for the redox cofactors P700, A-1, A0 and A1 as well as their cofactor binding sites; (iv) the tryptophan residues close to A0 and A1 are structurally conserved; (v) The TSR-based method outperforms the Root Mean Square Deviation (RMSD) and the Ultrafast Shape Recognition (USR) methods.ConclusionsThe structural analyses of redox cofactors and their binding sites provide a foundation for understanding the unique chemical and physical properties of each redox cofactor in PS I, which are essential for modulating the rate and direction of energy and electron transfers.

Microenvironment Remodeling Microgel Repairs Degenerated Intervertebral Disc via Programmed Delivery of MicroRNA-155.

The progression of intervertebral disc degeneration (IVDD) is associated with increased cell apoptosis and reduced extracellular matrix (ECM) production, both of which are driven by ongoing inflammation. Thus, alleviating the acidic inflammatory microenvironment and mitigating the apoptosis of nucleus pulposus cells (NPCs) are essential for intervertebral disc (IVD) regeneration. Regulating pH levels in the local environment can reduce inflammation and promote tissue recovery. In this study, a lactic acid-capturing microgel carrying a functionalized miRNA-155 nanocarrier was designed for IVD regeneration. microRNA-155 was loaded into the NPC-targeted nanogel via host-guest binding. The miR-155 nanocarrier (NGM) achieved lactic acid-sensitive release of miRNA-155, resulting in rapid regulation of apoptosis. Moreover, SS31, which dissociated from the nanogel network, had the ability to regulate mitochondrial metabolism. Moreover, the microgel was constructed using a matrix metalloproteinase-responsive peptide. The chitosan coating on the microgel system was ingeniously employed to capture lactic acid and enable pH-responsive dissociation, thereby alleviating the acidic microenvironment to protect cell viability and facilitate the delivery of the NGM. The microgel system effectively promoted IVD regeneration by alleviating the acidic microenvironment and preventing NPC apoptosis.

Early transcriptomic changes at the skin interface during Powassan virus transmission by Ixodes scapularis ticks

IntroductionPowassan virus (POWV), a vector-borne pathogen transmitted by Ixodes ticks in North America, is the causative agent of Powassan encephalitis. As obligate hematophagous organisms, ticks transmit pathogens like POWV at the tick bite site, specifically during the initial stages of feeding. Tick feeding and salivary factors modulate the host’s immunological responses, facilitating blood feeding and pathogen transmission. However, the mechanisms of immunomodulation during POWV transmission remain inadequately understood. In this study, we investigated the global cutaneous transcriptomic changes associated with tick bites during POWV transmission.MethodsWe collected skin biopsies from the tick attachment sites at 1, 3, and 6 h after feeding by POWV-infected and uninfected ticks, followed by RNA sequencing of these samples. Differentially expressed genes were analyzed for pathway enrichment using gene ontology and pathway enrichment analyses.ResultsOur findings reveal that tick feeding alone significantly impacts the skin transcriptome within the first 1 to 3 h of tick attachment. Although early POWV transmission induces minimal changes in the local environment, a pronounced shift toward a proinflammatory state is observed 6 h after tick attachment, characterized by neutrophil recruitment and interleukin signaling.DiscussionThese transcriptomic data elucidate the dynamic changes at the tick bite site, transitioning from changes that assist blood meal acquisition to a proinflammatory phase that may facilitate viral dissemination.

The self-assessment of quality culture and dimensions of social responsibility on the example of Pomeranian public organizations - winners of the Pomeranian Quality Award

The research problem is as follows: What is the level of quality culture in public organizations participating in the competition for the Pomeranian Quality Award? The purpose of the study is to identify the level of quality culture in selected public organizations and identify the strengths and weaknesses of the quality culture of these organizations. A self-assessment, desk research, expert evaluation, and the method of synthesis and logical inference were used as research methods. The surveyed organizations were rated very highly, both in terms of the level of quality culture and their commitment in terms of social responsibility. In the first and second cases, according to the adopted scale according to R. Kolman, the prevailing rating is excellent and outstanding. In both cases, the strength is the ongoing cooperation with the local and regional environment, as well as functioning under management systems, as well as the implementation of various programs for the natural environment and climate. The weaknesses of some organizations include reluctance to report workplace improvements and not documented, effective ways of communicating with their suppliers or subcontractors The main limitation is the small number of subjects, which does not allow generalizations. A second limitation is the lack of studies of a similar nature, involving, for example, public organizations participating in other regional competitions. The dimensions of the social responsibility of organizations are taken into account, including the impact of their activities on the society and natural environment in which they operate. The solutions used in these organizations can serve as good practices for implementation in other public entities, contributing to improving the quality of services for citizens. This is the first research paper when it comes to national quality competitions and the phenomenon of quality culture and corporate social responsibility.

The complete chloroplast genome of Solanum melongena ‘Yunqie 9’

Solanum melongena ‘Yunqie 9’ was selected by the Horticultural Research Institute of Yunnan Academy of Agricultural Sciences based on the local environment of Yunnan Province. It is excellent in fruit quality and yield, but it is relatively weak in disease resistance. No information on complete chloroplast genome and position in the phylogeny of Solanum to restrict its genetic improvement. In this study, the chloroplast genome of ‘Yunqie 9’ was sequenced using Illumina high-throughput sequencing technology. The size of the complete chloroplast genome was 155,579 bp in length with an GC content of 37.70%, composed of a large single-copy region (86,189 bp), a small single-copy region (18,504 bp), and a pair of inverted repeat regions (25,443 bp). A total of 134 coding genes were annotated in the entire chloroplast genome, including 89 protein-coding genes, 37 transfer RNA genes, and 8 ribosomal RNA genes. Phylogenetic analysis based on chloroplast genome sequences of 20 species in the Solanaceae family indicated that except for the cultivated Solanum, ’Yunqie 9’ was closely related to Solanum melongena×Solanum torvum and Solanum insanum.

Giant Purcell Broadening and Lamb Shift for DNA-Assembled Near-Infrared Quantum Emitters.

Controlling the light emitted by individual molecules is instrumental to a number of advanced nanotechnologies ranging from super-resolution bioimaging and molecular sensing to quantum nanophotonics. Molecular emission can be tailored by modifying the local photonic environment, for example, by precisely placing a single molecule inside a plasmonic nanocavity with the help of DNA origami. Here, using this scalable approach, we show that commercial fluorophores may experience giant Purcell factors and Lamb shifts, reaching values on par with those recently reported in scanning tip experiments. Engineering of plasmonic modes enables cavity-mediated fluorescence far detuned from the zero-phonon-line (ZPL)─at detunings that are up to 2 orders of magnitude larger than the fluorescence line width of the bare emitter and reach into the near-infrared. Our results point toward a regime where the emission line width can become dominated by the excited-state lifetime, as required for indistinguishable photon emission, bearing relevance to the development of nanoscale, ultrafast quantum light sources and to the quest toward single-molecule cavity QED. In the future, this approach may also allow the design of efficient quantum emitters at infrared wavelengths, where standard organic sources have a reduced performance.

Catalytic Hydrolysis of Perfluorinated Compounds in a Yolk-Shell Micro-Reactor.

Perfluorinated compounds (PFCs) are emerging environmental pollutants characterized by their extreme stability and resistance to degradation. Among them, tetrafluoromethane (CF4) is the simplest and most abundant PFC in the atmosphere. However, the highest C─F bond energy and its highly symmetrical structure make it particularly challenging to decompose. In this work, a yolk-shell Al2O3 micro-reactor is developed to enhance the catalytic hydrolysis performance of CF4 by creating a local autothermic environment. Finite element simulations predict that the yolk-shell Al2O3 micro-reactor captures the heat released during the catalytic hydrolysis of CF4, resulting in a local autothermic environment within the yolk-shell structure that is 50 °C higher than the set temperature. The effectiveness of this local autothermic environment is experimentally confirmed by in situ Raman spectroscopy. As a result, the obtained yolk-shell Al2O3 micro-reactor achieves 100% CF4 conversion at a considerably low temperature of 580 °C for over 150h, while hollow and solid Al2O3 structures required higher temperatures of 610 and 630 °C, respectively, to achieve the same conversion rate, demonstrating the potential of yolk-shell Al2O3 micro-reactor to significantly reduce the energy requirements for PFCs degradation and contribute to more sustainable and effective environmental remediation strategies.

Bupivacaine multivesicular liposomes/meloxicam nanocrystals in a thermosensitive gel adapted to the "microenvironment" for long-term analgesia.

Current analgesics on the market exhibit a short duration of action and induce the production of inflammatory factors in tissues damaged by surgical procedures. Inflammatory factor production can create acidic environments, limiting drug delivery. In this study, we developed a novel injectable formulation comprising bupivacaine multivesicular liposomes of high osmotic pressure (H-MVL) and meloxicam nanocrystals (MLX) in a thermosensitive gel (H-MVL/MLX@GEL) adapted to the microenvironment for long-term postoperative analgesia. To achieve formulation stability, H-MVL were prepared by regulating the osmotic pressure of the gel system. Moreover, the inclusion of MLX serves to not only attenuate local inflammatory factors, regulating the acidic microenvironment, but also to prolong the duration of action of meloxicam (MEL). The increased absorption of bupivacaine (BUP) and the prolongation of the half-life of BUP release in H-MVL/MLX@GEL were demonstrated through pharmacokinetic experiments. Sciatic nerve block models and hot plate analgesia tests demonstrated that H-MVL/MLX@GEL effectively alleviated pain for at least five days. The immunohistochemical results showed that the addition of MLX reduced the production of the local inflammatory factors interleukin-6 (IL-6) and tumour necrosis factor-α (TNF-α), thereby improving the analgesic effect by regulating the local acidic environment and alleviating local irritation.

Dynamic Phosphorescence Behavior of Carbene-Metal-Amide Complexes from the Perspective of Excited State Modulation.

Carbene-metal-amide (CMA) complexes have diverse applications in luminescence, imaging and sensing. In this study, we designed and synthesized a series of CMA complexes, which were subsequently doped into a PMMA host. These materials demonstrate light-induced dynamic phosphorescence, attributed to their long intrinsic triplet state lifetime (τP,int, in the μs-ms scale), high intersystem crossing (ISC) rate constant (kISC, up to 107 s-1), and bright phosphorescence. The extended τP,int, and elevated kISC facilitate efficient sensitization of singlet oxygen (1O2) under light irradiation, which is rapidly consumed by the host material, creating a localized anaerobic environment conducive to bright phosphorescence emission. The Sn-T1 process exhibits a large spin-orbital coupling matrix element (SOCME) value, while the SOCME value between T1 and S0 is comparatively smaller, resulting in a large kISC and long τP,int, Computational results indicate that the hole-electron configuration in the lowest triplet state exhibits low contributions from gold. Based on the dynamic phosphorescence properties, an encryption material capable of achieving a "burn after reading" effect was developed. This work illustrates that those phosphorescent emitters with minimal heavy atom contribution can produce dynamic phosphorescent phenomena, providing a novel strategy for designing stimuli-responsive phosphorescent materials.

Resolving the Nanostructure of Carbon Nitride-Supported Single-Atom Catalysts.

Single-atom catalysts (SACs) are gathering significant attention in chemistry due to their unique properties, offering uniform active site distribution and enhanced selectivity. However, their precise structure often remains unclear, with multiple models proposed in the literature. Understanding the coordination environment of the active site at the atomic level is crucial for explaining catalytic activity. Here, a comprehensive study of SACs made of carbon nitride (CNx) containing isolated nickel atoms is presented. Using a combination of synthesis techniques and characterization methods including Fourier-transform infrared spectroscopy, X-ray absorption spectroscopy (XAS), and density functional theory (DFT) calculations, the local environment of nickel active centers in CNx-supported SACs is investigated. These results challenge conventional structural models and propose a new architecture that better aligns with current experimental evidence. This new structure serves as a foundational step toward a rational approach to catalyst development and can facilitate more precise design and application of these innovative catalysts.

Local Environment-Modulated f-f Transition in Unit-Cell-Sized Lanthanide Ultrathin Nanostructures.

The regulation of the f-f transition is the basis of utilizing the abundant optical properties of lanthanide (Ln), of which the key is to modulate the local environment of Ln ions. Here, we constructed Eu(III)-based unit-cell-sized ultrathin nanowires (UCNWs) with red luminescence and polymer-like behavior, which appears as an ideal carrier for regulating f-f transition. The f-f transition of Eu(III) in UCNWs could be precisely regulated through various ligands. It is the unusual surface states that make the UCNWs exhibit greater electric dipole strength and better sensitivity to various ligands compared with the carefully constructed ultrathin nanosheets. In addition, the possibility of regulating f-f transition in UCNWs through energy transfer and a high entropy strategy was also revealed. Finally, a temperature-dependent universal fluorescent ink was prepared based on UCNWs, which provides ideas for intelligent flexible fluorescent materials.

Monitoring of the Local Extracellular Environment Using Chiral Gold Nanoparticles.

In three-dimensional (3D)-printed tissue models, sensitive, noninvasive techniques are required to detect in situ changes in hydrogel structure caused by cellular remodeling. We demonstrate herein that circular dichroism (CD) spectroscopy provides a reliable method for detecting hydrogel structural variations. We probe directly the plasmonic optical activity of chiral gold nanorods (c-AuNRs) embedded within the hydrogel matrix, in response to variations in the local environment. Unlike extinction spectroscopy, we found that CD features such as zero-point crossings do not get masked by the strong scattering due to the porous hydrogel structure and are therefore sensitive to changes in the refractive index of the medium, reversible swelling and deswelling of the hydrogel, and other interactions between the hydrogel and the c-AuNR surface. By culturing metastatic breast cancer cells within the 3D hydrogel nanocomposite, we demonstrate that CD can noninvasively probe the restructuring of the hydrogel. This study highlights the potential of CD spectroscopy in combination with c-AuNRs to investigate complex changes in biological or polymeric systems.

Local Symmetry-Broken Single Pd Atoms Induced by Doping Ag Sites for Selective Electrocatalytic Semihydrogenation of Alkynes.

Engineering the local coordination environment of single metal atoms is an effective strategy to improve their catalytic activity, selectivity, and stability. In this study, we develop an asymmetric Pd-Ag diatomic site on the surface of g-C3N4 for the selective electrocatalytic semihydrogenation of alkynes. The single Pd atom catalyst, which has a locally symmetric Pd coordination, was inactive for the semihydrogenation of phenylacetylene in a 1 M KOH and 1,4-dioxane solution at an applied potential of -1.3 V (vs RHE). In sharp contrast, doping Ag sites into single Pd atom catalyst to form paired Pd-Ag diatomic sites with asymmetric Pd coordination substantially enhanced the reaction, resulting in a high conversion (>98%) with exceptional time-independent selectivity to styrene under identical conditions. Characterization and theoretical calculations reveal that the introduction of a Ag site into single Pd atoms disrupts their symmetry coordination by forming Pd-Ag bonds with N2-Pd-Ag-N configuration, thereby modulating the electronic and geometric structures of Pd sites, which in turn benefits the adsorption and activation of substrate and lowers energy barrier for the rate-determining step of semihydrogenation, ultimately enhancing the electrocatalytic reaction. This work provides a facile and powerful strategy for the design of advanced catalysts by tuning the local coordination environment for selective catalysis.