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Geospatial cellular automata (Geo-CA) models have encountered challenges in computing efficiency and scalability when conducting large-scale land use change simulation applications. Parallel computing has proven to be effective to address these challenges. However, parallelization strategies for existing parallel Geo-CA models are always optimized for specific models and lack applicability to others. Besides, most parallel Geo-CA models focus on parallelizing land use change simulations, ignoring land use transition rule mining. Moreover, there is a lack of effective parallel strategies for demand-constrained land use change simulation on distributed heterogeneous architectures. This study proposes a parallel framework on hybrid parallel computing architectures applicable for raster-based Geo-CA models to enhance their computing efficiency and scalability while maintaining simulation accuracy. The framework provides parallelization strategies for both the land use transition rule mining for multiple land use types and the demand-constrained land use change simulation on distributed heterogeneous architectures. The framework was employed to parallelize two contemporary Geo-CA models, i.e., PLUS and MCCA. Experiments showed that the parallelized models achieved significant improvements in computing efficiency and scalability, confirming the effectiveness of the proposed framework for large-scale land use change simulation studies. [ABSTRACT FROM AUTHOR]

Oil-immersed power transformers generate characteristic gases after failure,Therefore, it is necessary to analyse and monitor the soluble gases in transformer oil samples. In this study, the DFT calculation method was used to study the adsorption properties of H2, CO, C2H2, and C2H4 gases in oil on both intrinsic MoTe2 and Rh-doped MoTe2 films. In order to analyse the adsorption characteristics, this paper first obtains the most stable Rh-doped MoTe2 monolayer model through the modelling and computational analysis of different doping sites, then, the adsorption of these gases on the material surface is studied by analysing adsorption energy, charge transfer, total state density, parting density, energy band structure, differential charge density map, molecular front orbital and desorption time, and finally concludes that Rh-MoTe2 monolayer film is the ideal material for hydrogen sensing elements, due to the extremely long desorption time of CO gas, indicating that CO gas is hard to desorption on the surface of adsorbent,which shows that this process has played a certain role in promoting CO removal. Highlights Study focused on gas adsorption using DFT: Rh-MoTe2 ideal for hydrogen sensing and effective for CO removal, intrinsic MoTe2 ineffective and required metal doping. Rh doping enhanced conductivity and gas adsorption capacity in MoTe2. Rh-MoTe2 was suitable for detecting H2, C2H2, and C2H4 gases. Desorption times vary with temperature, with CO removal particularly effective at higher temperatures. Findings suggest potential applications for Rh-MoTe2 in gas sensing and removal. [ABSTRACT FROM AUTHOR]

Inspired by its potential applications of organic luminescence and fluorescence probe materials for 2-(2′-hydroxyphenyl)benzazoles (HBX) derivatives, this study mainly investigates the excited-state behaviours of a novel 2-benzooxazol-2-yl-6-thiophen-2-yl-phenol (BYTYP) fluorophore. Theoretical exploration has been conducted on the solvent-dependent interactions of excited-state intramolecular hydrogen bonding and the process of excited-state intramolecular proton transfer (ESIPT) for BYTYP. By combining optimised geometrical modifications, infrared (IR) vibrational spectra and the core-valence bifurcation (CVB) index, hydrogen bonding strengthening can be confirmed. Predicting the bond energy (EHB), we assert that nonpolar solvents are more conducive to enhancing hydrogen bonding interactions. The ESIPT tendency of BYTYP is further elucidated by charge reorganisation resulting from photoexcitation. By exploring potential energy surfaces (PESs) and identifying transition states (TS), we have uncovered the solvent-polarity-controlled ESIPT behaviours. We hope these insights into excited-state dynamics will facilitate the design and development of novel fluorescent sensors in future. [ABSTRACT FROM AUTHOR]

Tracheobronchial Talaromyces marneffei (T. marneffei) infections among non-HIV-infected patients are rare. To improve understanding, we analysed the clinical features, immune mechanisms, treatment, and prognosis. Data on hospitalized patients with tracheobronchial T. marneffei infections from September 2013 to May 2022 were collected. The clinical and imaging features were analysed. Nineteen patients were enrolled, with a median age of 52 years (45–62 years). The most common symptoms were cough, expectoration, fever, weight loss, and anaemia. The total white blood cell and neutrophil counts, erythrocyte sedimentation rate, C-reactive protein, procalcitonin and globulin were increased, and the serum albumin levels were decreased. Chest CT manifestations included patchy shadows, masses, obstructive atelectasis, cavities, pleural effusion, and hilar and mediastinal lymphadenopathy. The fibreoptic bronchoscopy findings included masses, polyps or nodules with mucosal oedema, hypertrophic bulges, lumen stenosis or obstruction, and purulent secretions. T. marneffei infection was confirmed in 10 patients by positive culture, in five by both culture and metagenomic next-generation sequencing (mNGS), in two by mNGS, in one by culture and pathology and in 1 by histopathology. BALF (15/19, 78.9%) had the highest culture positive rate, followed by sputum (3/19), bronchial mucosa (1/1), lung biopsy (1/2); 36.8% of the patients were coinfected with other pathogens. For induction therapy, 7, 6, 2, and 4 patients received voriconazole, amphotericin B, voriconazole combined with amphotericin B, and fluconazole therapy, respectively, and 26.3% received treatment combined with nebulization and/or administration of amphotericin B under fibreoptic bronchoscopy. Four patients were treated for underlying diseases or coinfection, 31.6% were cured, 42.1% improved, and 26.3% died. T. marneffei infection is common in the tracheobronchial airway tissue or secretions, and bronchoscopy has important diagnostic and treatment value. Antifungal therapy, including systemic therapy, involves triazoles and amphotericin administration, and aerosol inhalation and administration of amphotericin B under bronchoscopy are important. T. marneffei infection involving the tracheobronchial region in airway tissue or secretions is high, and bronchoscopy has important value in diagnosing and treating these patients The use of triazoles and amphotericin and the aerosol inhalation and instillation of amphotericin B under bronchoscopy are essential to antifungal therapy. [ABSTRACT FROM AUTHOR]

Ligand-based drug design methods are thought to require large experimental datasets to become useful for virtual screening. In this work, we propose a computational strategy to design novel inhibitors of coronavirus main protease, Mpro. The pipeline integrates publicly available screening and binding affinity data in a two-stage machine-learning model using the recent MACAW embeddings. Once trained, the model can be deployed to rapidly screen large libraries of molecules in silico. Several hundred thousand compounds were virtually screened and 10 of them were selected for experimental testing. From these 10 compounds, 8 showed a clear inhibitory effect on recombinant Mpro, with half-maximal inhibitory concentration values (IC50) in the range 0.18–18.82 μM. Cellular assays were also conducted to evaluate cytotoxic, haemolytic, and antiviral properties. A promising lead compound against coronavirus Mpro was identified with dose-dependent inhibition of virus infectivity and minimal toxicity on human MRC-5 cells. [ABSTRACT FROM AUTHOR]

Parallel computing on distributed heterogeneous architectures (e.g. computing clusters with multiple CPUs and GPUs) can significantly improve the computational efficiency and scalability of complicated algorithms, but it is theoretically and technically complex. Parallel raster processing libraries reduce the development complexity of parallel raster algorithms by hiding parallel computing details; however, no existing library sufficiently utilizes distributed heterogeneous computing resources. A general-purpose raster processing library (mcRPL) combining multi-process parallelism and multi-thread parallelism is proposed to enable parallel raster processing on distributed heterogeneous architectures with multiple CPUs and GPUs. Additionally, an adaptive hardware assignment strategy is proposed to fully utilize available processors in various hardware environments. A series of task-processing strategies are adopted to aim toward maximizing the utilization of the computing capacity of involved processors. Experiments revealed that two raster algorithms parallelized using mcRPL for spatiotemporal data fusion and land-use change simulation were 170.7- and 143.2-fold faster than original serial algorithms using 8 and 16 GPUs, respectively. While hiding the details of mixed parallelism and reducing the development complexity, mcRPL provides user-friendly interfaces for the development of parallel raster algorithms to enhance computational performance and enable large-scale raster computing tasks with extensive data volumes. [ABSTRACT FROM AUTHOR]

Wood-leaf separation from terrestrial laser scanning (TLS) is a crucial prerequisite for quantifying many biophysical properties and understanding ecological functions. In this study, we propose a novel multi-directional collaborative convolutional neural network (MDC-Net) that takes the original 3D coordinates and useful features from prior knowledge (prior features) as input, and outputs the semantic labels of TLS point clouds. The MDC-Net contains two key units: (1) a multi-directional neighborhood construction (MDNC) unit to obtain more representative neighbors and enable directionally aware feature encoding in the subsequent local feature extraction, to mitigate occlusion effects; (2) a collaborative feature encoding (CFE) unit is introduced to incorporate useful features from prior knowledge into the network through a collaborative cross coding to enhance the discrimination for thin structures (e.g. small branches and leaf). The MDC-Net is evaluated on five plots from forests in Guangxi, China, with different branch architectures and leaf distributions. Experimental results showed that the MDC-Net achieved an OA of 0.973 and a mIoU of 0.821 and outperformed other related methods. We believe the MDC-Net would facilitate the usage of TLS in ecology studies for quantifying tree size and morphology and thus promote the development of relevant ecological applications. [ABSTRACT FROM AUTHOR]

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Purpose: This study is aimed to investigate the effects of periocular steroids induction on intraocular pressure (IOP), retinal ganglion cells (RGCs) and trabecular meshwork (TM) ultrastructure in glucocorticoid-induced ocular hypertension mice model. Materials and Methods: Dexamethasone-21-acetate (Dex-Ace) was administered through periocular conjunctival fornix injection every 3 days in C57BL/6J mice. Intraocular pressure was measured weekly by rebound tonometry. RGCs were examined with immunofluorescent staining of BRN3a at week 1, 4, and 8. TM morphology was visualized with electron microscopy. Autophagy was evaluated with immunoblotting in TM tissues. Results: Dex-Ace rapidly and significantly induced IOP, which peaked at week 4. The absolute increase in IOP in the Dex-Ace-treated mice was 8.1 ± 1.4 mmHg, a 60% induction (p <.0001) compared with that in the vehicle-treated mice. The IOP sustained a higher level in the Dex-Ace group from week 4 to week 8. Dex-Ace treatment decreased the number of RGCs in a time-dependent manner, suggesting that high IOP resulted in optic neuropathy. In addition, Dex-Ace thickened trabecular beams and decreased intertrabecular spaces, with marked accumulation of fibrillar and amorphous granular extracellular material. Moreover, Dex-Ace induced swollen and elongated mitochondria in TM cells. The average mitochondria area was 0.090 ± 0.044 µm2 in the vehicle-treated mice, and increased to 0.161 ± 0.094 µm2 (p <.0001), 0.121 ± 0.029 µm2 (p =.0223) and 0.171 ± 0.076 µm2 (p <.0001) in the Dex-Ace-treated mice at weeks 1, 4 and 8, respectively. Autophagy was also increased by Dex-Ace treatment, indicating by the upregulation of LC3-I, LC3-II and beclin-1, and downregulation of p62. Conclusion: Dex-Ace administration decreased RGCs and changed TM ultrastructure, mimicking hallmarks of human glucocorticoid-induced glaucoma (GIG). In addition, mitochondria and autophagy dysfunction suggested abnormal energy metabolism in TM cells, which warranted further study to fully elucidate the pathogenesis of GIG. [ABSTRACT FROM AUTHOR]

A series of novel azobenzene chiral liquid crystals (Mt4AZOnB) containing (-)-menthyl were successfully synthesised. Terminal alkyl chains of the molecules varied from methyl to hexyl. The chemical structures were characterised by Fourier transform infrared and 1H-NMR spectra. Liquid crystalline behaviour of the chiral liquid crystals was characterised by differential scanning calorimetry and polarising optical microscopy. The effect of terminal alkyl chains on mesomorphic and photoisomerisation behaviour of azobenzene-based liquid crystals is discussed. The lower members (n = 1, 2, 3, 4) are monotropic and only the higher members (n = 5, 6) show enantiotropic behaviour. These compounds show a distinct odd-even effect for the phase transition temperature when the parity of the terminal chain is varied. [ABSTRACT FROM AUTHOR]

p-coumaric acid and fucose-rich polysaccharide have been studied for many bio-functions in skin including cutaneous protection from oxidative damage and antiageing, respectively, as well as wound healing. The physiological activities of various bird's nest fern extracts (BNFE), containing considerable fucose-rich mucilage and p-coumaric acid, on fibroblast and human skin were first investigated. BNFE with higher polysaccharide content generally contributed to a better moisture holding capability. Furthermore, BNFE showed pronouncedly enhancing effect on collagen production and growth of fibroblast (NIH-3T3), clinical trial results revealed that the emulsions with 1% BNFE showed good moisturising effect and improved the elasticity of human skins effectively. The potential of BNFE for cosmetics and medical applications such as natural moisturiser, antiageing and wound repairing was possibly related to the fucose-rich mucilage and various phenolic compounds including p-coumaric acid in BNFE. [ABSTRACT FROM AUTHOR]

A new hybrid RANS/LES approach with scale-adaptive capabilities is developed. The blending function in the SST model is adopted to prevent the invasion of the von Karman length scale to the RANS region, and the compressibility correction proposed by Wilcox is incorporated to produce a realistic shear layer development in compressible flows. The new model is validated for a subcritical flow past a circular cylinder and a supersonic base flow. Time-averaged turbulent statistics predicted by the new model show fairly good agreement with the experimental data, slight improvements over DES simulations, and are much better than SAS results. The main advantage of the new model over the DES method is that the distribution of the blending function reflects local vortex structures instead of grid spacing in the turbulent wake. The sequence of the effect intensity of the compressibility correction from strong to weak is SAS, the new model and DES. [ABSTRACT FROM AUTHOR]

In this paper, a series of copolymer hydrogels were fabricated from methacrylated poly(γ-glutamic acid) (mPGA) and poly(ethylene glycol) diacrylate (PEGDA). The effect of ionic strength and pH on the swelling behavior and mechanical properties of these hydrogels were studied in detail. Release of Rhodamine B as a model drug from the hydrogel was evaluated under varied pH.In vitrophotoencapsulation of bovine cartilage chondrocytes was performed to assess the cytotoxicity of this copolymer hydrogel. The results revealed that the copolymer hydrogel is ionic- and pH-sensitive, and does not exhibit acute cytotoxicity; this copolymer hydrogel may have promising application as matrix for controlled drug release and scaffolding material in tissue engineering. [ABSTRACT FROM AUTHOR]

Ranunculus japonicus is an important medicinal herb widely used in East Asia. In this study, we report the first complete chloroplast genome sequence of Ranunculus japonicus using next-generation sequencing technology. The chloroplast genome size of R. japonicus was 156,981 bp. A total of 129 genes were included, consisting 84 protein-coding genes, eight rRNA genes, and 37 tRNA genes. Thirteen protein-coding genes had intron (ycf3 gene, rps12 gene, rps12 gene, clpP gene contained two introns). A further phylogenomic analysis of Ranunculaceae, including 10 taxa, was conducted for assessing the placement of R. japonicus. It will provide valuable genetic information for this medicinally important species. [ABSTRACT FROM AUTHOR]

Treatment of 1,2-C6H4(SiMe2H)(SiH3) (1) with Pt(dcpe)(PEt3)2(dcpe = Cy2PCH2CH2PCy2) in dry toluene at room temperature in the ratio of 1 : 1 leads to {1,2-C6H4(SiMe2)(SiH2)}PtII(dcpe) (2), which can react with sterically unhindered alcohol to form a dimethoxy substituted silyl platinum(II) compound (3). There are only five examples of bis(silyl) platinum(II) complexes prepared from this silyl ligand with such structural features registered in the Cambridge Structural Database. The structures of2and3were unambiguously determined by single-crystal X-ray analysis and multinuclear NMR spectroscopic studies. [ABSTRACT FROM AUTHOR]

The ignition delay times of gas-phase Chinese RP-3 kerosene/O2/Ar mixtures were measured by monitoring pressure and electronically excited OH chemiluminescence signals behind reflected shock waves in a chemical shock tube. The experiments were performed over the temperature range of 1100–1600 K, at pressures of 0.1 MPa, 0.2 MPa, and 0.3 MPa, and for equivalence ratios of 0.5, 1.0, and 1.5. The effects of temperature, pressure, and equivalence ratio on the ignition delay time were also investigated. The results show that a linear relationship exists between the reciprocal of temperature and the logarithm of the ignition delay times, and an increase in temperature results in a decrease in the measured ignition delay times at all conditions. Furthermore, with equivalence ratio decreasing or pressure increasing, the measured ignition delay times are decreasing. A new surrogate fuel consists of n-decane (65 vol%), toluene (10 vol%), and propylcyclohexane (25 vol%) for Chinese RP-3 kerosene was presented and a reaction mechanism consists of 150 chemical species and 591 elemental reactions of this surrogate fuel was developed. Comparisons of the calculated ignition delay times of this surrogate fuel using this reaction mechanism with the experimental ignition delay times of Chinese RP-3 kerosene show excellent agreement. [ABSTRACT FROM AUTHOR]

The use of detailed chemical reaction mechanisms of aviation fuels is still very limited in analyzing the combustion process concerning complex multidimensional fluid dynamics issues. In this work, a reduced chemical kinetic mechanism containing 210 elemental reactions (including 92 reversible reactions and 26 irreversible reactions) and 50 species was introduced and studied in the kinetic simulation of the ignition and combustion of n-decane (n-C10H22) at various combustion regimes. Moreover, it was validated with the experimental results obtained from both premixed flame of a flat-flame burner and n-C10H22shock-tube ignition. The results show that the calculated ignition delay time of fuel n-C10H22in the shock-tube under typical conditions viz. a pressure of 12 or 50 bar and corresponding equivalence ratio at 1.0 or 2.0, as well as the calculated mole fractions of the main reactants and products of fuel n-C10H22in the premixed combustion process, agree very well with the experimental data. The combustion processes in the single flame tube of a tube annular combustor were simulated through coupling this reduced reaction mechanism of surrogate fuel n-C10H22and one step reaction mechanism of surrogate fuel C12H23into the computational fluid dynamics (CFD) software, and this combustion process was also experimentally studied. It is found that the reduced reaction mechanism exhibits clear advantages in simulating the combustion processes and certain species formation in the single flame tube over the one step reaction mechanism. In particular, the temperature radial distribution at the outlet of the single flame tube computed by using reduced reaction mechanism of surrogate fuel n-C10H22is found to be more reasonable and agreed better with the experimental data than that computed by one step reaction mechanism of surrogate fuel C12H23. [ABSTRACT FROM AUTHOR]

Objective: To report the case of an individual with PHP, Turner syndrome and Hashimoto's thyroiditis. Case: A 16-year-old girl was referred to our hospital with chief complaint of short stature. She presented with round chubby facies, short neck, obesity and short stature. Radiography indicated short metatarsals and metacarpals, which mainly affected the second, third and fourth digits. Biochemistry revealed hyperphosphatemia, increased serum concentrations of parathyroid hormone and thyroid stimulating hormone, elevated levels of follicular-stimulating hormone and prolactin, and increased thyroid peroxidase antibody and thyroglobulin antibody. Radiographic examination revealed delayed bone age and pelvic ultrasonography demonstrated an immature uterus. Karyotype analysis showed 46,X,i(Xq10), while molecular analysis revealed a same sense mutation in exon 5 of GNAS (ATC → ATT, Ile).The specific diagnosis was made of Turner syndrome in the presence of Hashimoto's thyroiditis and PHP. She was treated with calcium supplementation, calcitriol and thyroxine. Conclusions: This is the first case report to describe a combination of Turner syndrome with these other clinical entities, and their co-existence should be considered and further investigated. [ABSTRACT FROM AUTHOR]