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(Q)SAR modelling of nanomaterial toxicity:A critical review

Particuology 2015年第4期13卷 1-19页

作者： Ceyda Oksel Cai Y.Ma Jing J.Liu Terry Wilkins xue z.wang Institute of Particle Science and Engineering School of Chemical and Process EngineeringUniversity of Leeds School of Chemistry and Chemical Engineering South China University of Technology

There is increasing recognition that some nanomaterials may pose a risk to human health and the environment. Moreover, the industrial use of the novel engineered nanomaterials （ENMs） increases at a higher rate than data generation for hazard assessment; consequently, many of them remain untested. The large number of nanomaterials and their variants （e.g., different sizes and coatings） requiring testing and the ethical pressure towards nonanimal testing means that in a first instance, expensive animal bioassays are precluded, and the use of（quantitative） structure-activity relationships （（Q）SARs） models as an alter- native source of （screening） hazard information should be explored. （Q）SAR modelling can be applied to contribute towards filling important knowledge gaps by making best use of existing data, prioritizing the physicochemical parameters driving toxicity, and providing practical solutions for the risk assessment problems caused by the diversity of ENMs. This paper covers the core components required for successful application of （Q）SAR methods to ENM toxicity prediction, summarizes the published nano-（Q）SAR studies, and outlines the challenges ahead for nano-（Q）SAR modelling. It provides a critical review of （1） the present availability of ENM characterization/toxicity data, （2） the characterization of nanostructures that meet the requirements for （Q）SAR analysis, （3） published nano-（Q）SAR studies and their limitations, （4） in silico tools for （Q）SAR screening of nanotoxicity, and （5） prospective directions for the development of nano-（Q）SAR models.

关键词： Nanomaterial toxicity Nanotoxicology QSAR NanoSAR In silico toxicity prediction

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Imaging protein crystal growth behaviour in batch cooling crystallisation

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Chinese Journal of Chemical Engineering 2016年第1期24卷 101-108页

作者： Jing J.Liu Cai Y.Ma xue z.wang School of Chemistry and Chemical Engineering South China University of Technology Institute of Particle Science and Engineering School of Chemical and Process Engineering University of Leeds

The temporal and spatial growth behaviour of protein crystals, subject to different cooling strategies in protein crystallisation was investigated. Although the impact of temperature and cooling rate on crystal growth of small molecules was well documented, much less has been reported on their impact on the crystallisation of proteins. In this paper, an experimental set-up is configured to carry out such a study which involves an automatic temperature controlled hot-stage crystalliser fitted with a real-time imaging system. Linbro parallel crystallisation experiments(24-well plate) were also conducted to find the suitable initial conditions to be used in the hot-stage crystallisation experiments, including the initial concentration of HEW lysozyme solutions, precipitate concentration and pH value. It was observed that fast cooling rates at the early stage led to precipitates while slow cooling rates produced crystal nuclei, and very slow cooling rates, much smaller than for small molecules are critical to the growth of the nuclei and the crystals to a desired shape. The interesting results provide valuable insight as well as experimental proof of the feasibility and effectiveness of cooling as a means for achieving controlled protein crystallisation, compared with the evaporation approach which was widely used to grow single large crystals for X-ray diffraction study. Since cooling rate control can be easily achieved and has good repeatability, it suggests that large-scale production of protein crystals can be effectively achieved by manipulating cooling rates.

关键词： Hot-stage reactor On-line imaging of crystal growth Hen-Egg-White lysozyme cooling crystallisation Protein crystallisation Real-time in-process imaging

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A stable implicit nodal integration-based particle finite element method(N-PFEM)for modelling saturated soil dynamics

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Journal of Rock Mechanics and Geotechnical Engineering 2024年第6期16卷 2172-2183页

作者： Liang wang xue zhang Jingjing Meng Qinghua Lei Department of Earth Sciences ETH ZürichZürich8092Switzerland Department of Civil Engineering and Industrial Design University of LiverpoolLiverpoolL693BXUK Department of Civil Environmental and Natural Resources EngineeringLuleåUniversity of TechnologyLuleå97187Sweden Department of Earth Sciences Uppsala UniversityUppsala75105Sweden

In this study,we present a novel nodal integration-based particle finite element method(N-PFEM)designed for the dynamic analysis of saturated *** approach incorporates the nodal integration technique into a generalised Hellinger-Reissner(HR)variational principle,creating an implicit PFEM *** mitigate the volumetric locking issue in low-order elements,we employ a node-based strain smoothing *** discretising field variables at the centre of smoothing cells,we achieve nodal integration over cells,eliminating the need for sophisticated mapping operations after re-meshing in the *** express the discretised governing equations as a min-max optimisation problem,which is further reformulated as a standard second-order cone programming(SOCP)***,pore water pressure,and displacements are simultaneously determined using the advanced primal-dual interior point ***,our numerical model offers improved accuracy for stresses and pore water pressure compared to the displacement-based PFEM *** experiments demonstrate that the N-PFEM efficiently captures both transient and long-term hydro-mechanical behaviour of saturated soils with high accuracy,obviating the need for stabilisation or regularisation techniques commonly employed in other nodal integration-based PFEM *** work holds significant implications for the development of robust and accurate numerical tools for studying saturated soil dynamics.

关键词： Particle finite element method Nodal integration Dynamic saturated media Second-order cone programming(SOCP)

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Magnetism and Superconductivity in the t–J Model of La_(3)Ni_(2)O_7 Under Multiband Gutzwiller Approximation

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Chinese Physics Letters 2024年第5期41卷 97-106页

作者：薛洁然王垡 International Center for Quantum Materials School of PhysicsPeking UniversityBeijing 100871China Collaborative Innovation Center of Quantum Matter Beijing 100871China

The recent discovery of possible high temperature superconductivity in single crystals of La_(3)Ni_(2)O_(7) under pressure renews the interest in research on *** density functional theory calculations reveal that both d_(z^(2)) and d_(x^(2)-y^(2)) orbitals are active,which suggests a minimal two-orbital model to capture the low-energy physics of this *** this work,we study a bilayer two-orbital t–J model within multiband Gutzwiller approximation,and discuss the magnetism as well as the superconductivity over a wide range of the hole *** to the inter-orbital super-exchange process between d_(z^(2)) and d_(x^(2)-y^(2)) orbitals,the induced ferromagnetic coupling within layers competes with the conventional antiferromagnetic coupling,and leads to complicated hole doping dependence for the magnetic properties in the *** increasing hole doping,the system transfers to A-type antiferromagnetic state from the starting G-type antiferromagnetic(G-AFM)*** also find the inter-layer superconducting pairing of d_(x^(2)-y^(2)) orbitals dominates due to the large hopping parameter ofd_(z^(2)) along the vertical inter-layer bonds and significant Hund’s coupling between d_(z^(2)) and d_(x^(2)-y^(2)) ***,the G-AFM state and superconductivity state can coexist in the low hole doping *** take account of the pressure,we also analyze the impacts of inter-layer hopping amplitude on the system properties.

关键词： properties doping orbital

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Review of Inductance Identification Methods Considering Inverter Nonlinearity for PMSM

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Chinese Journal of Electrical Engineering 2024年第2期10卷 1-15页

作者： Qiwei wang Jiqing xue Gaolin wang Yihua Hu Dianguo Xu School of Electrical Engineering and Automation Harbin Institute of TechnologyHarbin 150000China Department of Engineering King’s College LondonLondon WC2R 2LSUK

Permanent magnet synchronous motors(PMSMs)are widely used in high-power-density and flexible control ***,the inductance changes significantly in real-time machine operations because of magnetic saturation and coupling ***,the identification of inductance is crucial for PMSM *** inductance identification methods are primarily based on the voltage source inverter(VSI),making inverter nonlinearity one of the main error sources in inductance *** improve the accuracy of inductance identification,it is necessary to compensate for the inverter nonlinearity *** this study,an overview of the PMSM inductance identification and the related inverter nonlinearity self-learning methods are presented.

关键词： Inductance identification inverter nonlinearity self-learning permanent magnet synchronous motor

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Greatly enhanced corrosion/wear resistances of epoxy coating for Mg alloy through a synergistic effect between functionalized graphene and insulated blocking layer

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Journal of Magnesium and Alloys 2024年第1期12卷 332-344页

作者： z.Y.xue X.J.Li J.H.Chu M.M.Li D.N.zou L.B.Tong School of Metallurgical Engineering Xi’an University of Architecture and TechnologyXi’an 710055China State Key Laboratory of Advanced Design and Manufacturing for Vehicle Body Hunan UniversityChangsha 410082China

The poor corrosion and wear resistances of Mg alloys seriously limit their potential applications in various *** conventional epoxy coating easily forms many intrinsic defects during the solidification process,which cannot provide sufficient *** the current study,we design a double-layer epoxy composite coating on Mg alloy with enhanced anti-corrosion/wear properties,via the spin-assisted assembly *** outer layer is functionalized graphene(FG)in waterborne epoxy resin(WEP)and the inner layer is Ce-based conversion(Ce)*** FG sheets can be homogeneously dispersed within the epoxy matrix to fill the intrinsic defects and improve the barrier *** Ce film connects the outer layer with the substrate,showing the transition *** corrosion rate of Ce/WEP/FG composite coating is 2131 times lower than that of bare Mg alloy,and the wear rate is decreased by~90%.The improved corrosion resistance is attributed to the labyrinth effect(hindering the penetration of corrosive medium)and the obstruction of galvanic coupling *** synergistic effect derived from the FG sheet and blocking layer exhibits great potential in realizing the improvement of multi-functional integration,which will open up a new avenue for the development of novel composite protection coatings of Mg alloys.

关键词： Mg alloy Functionalized graphene Epoxy coating Corrosion/wear resistance Blocking layer

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Electrochemical converting ethanol to hydrogen and acetic acid for large scale green hydrogen production

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Nano Research 2024年第3期17卷 1542-1551页

作者： Yufeng zhang Wei zhu Jinjie Fang zhiyuan Xu Yanrong xue Jiajing Pei Rui Sui Xingdong wang xuejiang zhang zhongbin zhuang State Key Lab of Organic-Inorganic Composites and Beijing Advanced Innovation Center for Soft Matter Science and Engineering Beijing University of Chemical TechnologyBeijing 100029China Laboratory of Advanced Functional Materials of Nanjing Nanjing Xiaozhuang UniversityNanjing 211171China Beijing Key Laboratory of Energy Environmental Catalysis Beijing University of Chemical TechnologyBeijing 100029China

Electrochemical coupling hydrogen evolution with biomass reforming reaction(named electrochemical hydrogen and chemical cogeneration(EHCC)),which realizes green hydrogen production and chemical upgrading simultaneously,is a promising method to build a carbon-neutral ***,we analyze the EHCC process by considering the market *** ethanol to acetic acid and hydrogen approach is the most feasible for large-scale hydrogen *** develop AuCu nanocatalysts,which can selectively oxidize ethanol to acetic acid(>97%)with high long-term *** isotopic and in-situ infrared experiments reveal that the promoted water dissociation step by alloying contributes to the enhanced activity of the partial oxidation reaction path.A flow-cell electrolyzer equipped with the AuCu anodic catalyst achieves the steady production of hydrogen and acetic acid simultaneously in both high selectivity(>90%),demonstrating the potential scalable application for green hydrogen production with low energy consumption and high profitability.

关键词： selective ethanol electrooxidation gold alloy catalyst electrochemical-coupled hydrogen production market assessment interfacial water activation

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A Review on Engineering Transition Metal Compound Catalysts to Accelerate the Redox Kinetics of Sulfur Cathodes for Lithium–Sulfur Batteries

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Nano-Micro Letters 2024年第5期16卷 300-332页

作者： Liping Chen Guiqiang Cao Yong Li Guannan zu Ruixian Duan Yang Bai Kaiyu xue Yonghong Fu Yunhua Xu Juan wang Xifei Li Shaanxi Key Laboratory of Nanomaterials and Nanotechnology Xi’an University of Architecture and TechnologyXi’an 710055People’s Republic of China Institute of Advanced Electrochemical Energy and School of Materials Science and Engineering Xi’an University of TechnologyXi’an 710048People’s Republic of China Yulin University Yulin 719000People’s Republic of China School of Materials Science and Engineering Fuzhou UniversityFuzhou 350108People’s Republic of China

Engineering transition metal compounds(TMCs)catalysts with excellent adsorption-catalytic ability has been one of the most effec-tive strategies to accelerate the redox kinetics of sulfur ***,this review focuses on engineering TMCs catalysts by cation doping/anion doping/dual doping,bimetallic/bi-anionic TMCs,and TMCs-based heterostructure *** is obvious that introducing cations/anions to TMCs or constructing heterostructure can boost adsorption-catalytic capacity by regulating the electronic structure including energy band,d/p-band center,electron filling,and valence ***,the elec-tronic structure of doped/dual-ionic TMCs are adjusted by inducing ions with different electronegativity,electron filling,and ion radius,resulting in electron redistribution,bonds reconstruction,induced vacancies due to the electronic interaction and changed crystal structure such as lat-tice spacing and lattice *** from the aforementioned two strategies,heterostructures are constructed by two types of TMCs with different Fermi energy levels,which causes built-in electric field and electrons transfer through the interface,and induces electron redistribution and arranged local atoms to regulate the electronic ***,the lacking studies of the three strategies to comprehensively regulate electronic structure for improving catalytic performance are pointed *** is believed that this review can guide the design of advanced TMCs catalysts for boosting redox of lithium sulfur batteries.

关键词： Lithium–sulfur battery Redox kinetic Transition metal compounds catalyst Multiple metals/anions

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On the Identification of N-rich Metal-poor Field Stars with Future Chinese Space Station Telescope

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Research in Astronomy and Astrophysics 2024年第1期24卷 151-164页

作者： Jiajun zhang Baitian Tang Jiang Chang Xiangxiang xue JoséGFernández-Trincado Chengyuan Li Long wang Hao Tian Yang Huang School of Physics and Astronomy Sun Yat-sen UniversityZhuhai 519082China CSST Science Center for the Guangdong-Hong Kong-Macao Greater Bay Area Sun Yat-sen UniversityZhuhai 519082China Purple Mountain Observatory Chinese Academy of SciencesNanjing 210034China Key Lab of Optical Astronomy National Astronomical ObservatoriesChinese Academy of SciencesBeijing 100101China Instituto de Astronomía Universidad Católica del NorteAv.Angamos 0610AntofagastaChile Key Lab of Space Astronomy and Technology National Astronomical ObservatoriesChinese Academy of SciencesBeijing 100101China School of Astronomy and Space Science University of Chinese Academy of SciencesBeijing 100049China

During the long term evolution of globular clusters(GCs), some member stars are lost to the field. The recently found nitrogen-rich(N-rich) metal-poor field stars are promising candidates of these GC escapees, since N enhancement is the fingerprint of chemically enhanced populations in GCs. In this work, we discuss the possibility of identifying N-rich metal-poor field stars with the upcoming Chinese Space Station Telescope(CSST). We focus on the main survey camera with NUV, u, g, r, i, z, y filters and slitless spectrograph with a resolution about *** combination of UV sensitive equipment and prominent N-related molecular lines in the UV band bodes well for the identification: the color–color diagram of(u-g) versus(g-r) is capable of separating N-rich field stars from normal halo stars, if metallicity can be estimated without using the information on u-band ***, the synthetic spectra show that a signal-to-noise ratio of 10 is sufficient to identify N-rich field stars. In the near future, a large sample of N-rich field stars found by CSST, combined with state-of-the-art N-body simulations will be crucial to deciphering GC-Galaxy co-evolution.

关键词： stars:chemically peculiar stars:abundances techniques:photometric techniques:spectroscopic

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Effects of microenvironment and biological behavior on the paracrine function of stem cells

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Genes & Diseases 2024年第1期11卷 135-147页

作者： zhixin xue Yunjun Liao Ye Li The Department of Plastic and Cosmetic Surgery Nanfang HospitalSouthern Medical UniversityGuangzhouGuangdong 510515China

Mesenchymal stem cells(MSCs),the most well-studied cell type in the field of stem cell therapy,have multi-lineage differentiation and self-renewal ***-based thera-pies have been used to treat diverse diseases because of their ability to potently repair tissue and locally restore *** increasing body of evidence demonstrates that paracrine func-tion is central to the effects of MsC-based *** factors,cytokines,chemokines,extracellular matrix components,and extracellular vehicles all contribute to the beneficial ef-fects of MSCs on tissue regeneration and *** paracrine substances secreted by MSCs change depending on the tissue microenvironment and biological *** this review,we discuss the bioactive substances secreted by MsCs depending on the microenvironment and biological behavior and their regulatory mechanisms,which explain their potential to treat human diseases,to provide new ideas for further research and clinical cell-free therapy.

关键词： Bioactive behavior Mesenchymal stem cells Microenvironment Paracrine Secretome

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