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Viscosity and structure relationship with equimolar substitution of CaO with MgO in the CaO–MgO–Al_(2)O_(3)–SiO_(2)slag melts
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作者 Yong Hou Shuo Zhang +3 位作者 Jie Dang Jia Guo Hanghang Zhou Xuewei Lü 《International Journal of Minerals,Metallurgy and Materials》 SCIE EI CAS 2025年第1期70-79,共10页
Currently,the Al_(2)O_(3)content in the high-alumina slag systems within blast furnaces is generally limited to 16wt%–18.5wt%,making it challenging to overcome this limitation.Unlike most studies that concentrated on... Currently,the Al_(2)O_(3)content in the high-alumina slag systems within blast furnaces is generally limited to 16wt%–18.5wt%,making it challenging to overcome this limitation.Unlike most studies that concentrated on managing the MgO/Al_(2)O_(3)ratio or basicity,this paper explored the effect of equimolar substitution of MgO for CaO on the viscosity and structure of a high-alumina CaO-MgO-Al_(2)O_(3)-SiO_(2)slag system,providing theoretical guidance and data to facilitate the application of high-alumina ores.The results revealed that the viscosity first decreased and then increased with higher MgO substitution,reaching a minimum at 15mol%MgO concentration.Fourier transform infrared spectroscopy(FTIR)results found that the depths of the troughs representing[SiO_(4)]tetrahedra,[AlO_(4)]tetrahedra,and Si-O-Al bending became progressively deeper with increased MgO substitution.Deconvolution of the Raman spectra showed that the average number of bridging oxygens per Si atom and the X_(Q^(3))/X_(Q^(2))(X_(Q^(i))is the molar fraction of Q^(i) unit,and i is the number of bridging oxygens in a[SiO_(4)]tetrahedral unit)ratio increased from 2.30 and 1.02 to 2.52 and 2.14,respectively,indicating a progressive polymerization of the silicate structure.X-ray photoelectron spectroscopy(XPS)results highlighted that non-bridging oxygen content decreased from 77.97mol% to 63.41mol% with increasing MgO concentration,whereas bridging oxygen and free oxygen contents increased.Structural analysis demonstrated a gradual increase in the polymerization degree of the tetrahedral structure with the increase in MgO substitution.However,bond strength is another important factor affecting the slag viscosity.The occurrence of a viscosity minimum can be attributed to the complex evolution of bond strengths of non-bridging oxygens generated during depolymerization of the[SiO_(4)]and[AlO_(4)]tetrahedral structures by CaO and MgO. 展开更多
关键词 ALUMINOSILICATE VISCOSITY structure spectroscopy
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Chondroitinase ABC combined with Schwann cell transplantation enhances restoration of neural connection and functional recovery following acute and chronic spinal cord injury
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作者 Wenrui Qu Xiangbing Wu +13 位作者 Wei Wu Ying Wang Yan Sun Lingxiao Deng Melissa Walker Chen Chen Heqiao Dai Qi Han Ying Ding Yongzhi Xia George Smith Rui Li Nai-Kui Liu Xiao-Ming Xu 《Neural Regeneration Research》 SCIE CAS 2025年第5期1467-1482,共16页
Schwann cell transplantation is considered one of the most promising cell-based therapy to repair injured spinal cord due to its unique growth-promoting and myelin-forming properties.A the Food and Drug Administration... Schwann cell transplantation is considered one of the most promising cell-based therapy to repair injured spinal cord due to its unique growth-promoting and myelin-forming properties.A the Food and Drug Administration-approved Phase I clinical trial has been conducted to evaluate the safety of transplanted human autologous Schwann cells to treat patients with spinal cord injury.A major challenge for Schwann cell transplantation is that grafted Schwann cells are confined within the lesion cavity,and they do not migrate into the host environment due to the inhibitory barrier formed by injury-induced glial scar,thus limiting axonal reentry into the host spinal cord.Here we introduce a combinatorial strategy by suppressing the inhibitory extracellular environment with injection of lentivirus-mediated transfection of chondroitinase ABC gene at the rostral and caudal borders of the lesion site and simultaneously leveraging the repair capacity of transplanted Schwann cells in adult rats following a mid-thoracic contusive spinal cord injury.We report that when the glial scar was degraded by chondroitinase ABC at the rostral and caudal lesion borders,Schwann cells migrated for considerable distances in both rostral and caudal directions.Such Schwann cell migration led to enhanced axonal regrowth,including the serotonergic and dopaminergic axons originating from supraspinal regions,and promoted recovery of locomotor and urinary bladder functions.Importantly,the Schwann cell survival and axonal regrowth persisted up to 6 months after the injury,even when treatment was delayed for 3 months to mimic chronic spinal cord injury.These findings collectively show promising evidence for a combinatorial strategy with chondroitinase ABC and Schwann cells in promoting remodeling and recovery of function following spinal cord injury. 展开更多
关键词 axonal regrowth bladder function chondroitinase ABC functional recovery glial scar LENTIVIRUS migration Schwann cell spinal cord injury TRANSPLANTATION
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Interaction between systemic iron parameters and left ventricular structure and function in the preserved ejection fraction population:a two-sample bidirectional Mendelian randomization study 被引量:1
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作者 Xiong-Bin MA Yong-Ming LIU +1 位作者 Yan-Lin LV Lin QIAN 《Journal of Geriatric Cardiology》 SCIE CAS CSCD 2024年第1期64-80,共17页
BACKGROUND Left ventricular(LV)remodeling and diastolic function in people with heart failure(HF)are correlated with iron status;however,the causality is uncertain.This Mendelian randomization(MR)study investigated th... BACKGROUND Left ventricular(LV)remodeling and diastolic function in people with heart failure(HF)are correlated with iron status;however,the causality is uncertain.This Mendelian randomization(MR)study investigated the bidirectional causal relationship between systemic iron parameters and LV structure and function in a preserved ejection fraction population.METHODS Transferrin saturation(TSAT),total iron binding capacity(TIBC),and serum iron and ferritin levels were extracted as instrumental variables for iron parameters from meta-analyses of public genome-wide association studies.Individuals without myocardial infarction history,HF,or LV ejection fraction(LVEF)<50%(n=16,923)in the UK Biobank Cardiovascular Magnetic Resonance Imaging Study constituted the outcome dataset.The dataset included LV end-diastolic volume,LV endsystolic volume,LV mass(LVM),and LVM-to-end-diastolic volume ratio(LVMVR).We used a two-sample bidirectional MR study with inverse variance weighting(IVW)as the primary analysis method and estimation methods using different algorithms to improve the robustness of the results.RESULTS In the IVW analysis,one standard deviation(SD)increased in TSAT significantly correlated with decreased LVMVR(β=-0.1365;95%confidence interval[CI]:-0.2092 to-0.0638;P=0.0002)after Bonferroni adjustment.Conversely,no significant relationships were observed between other iron and LV parameters.After Bonferroni correction,reverse MR analysis showed that one SD increase in LVEF significantly correlated with decreased TSAT(β=-0.0699;95%CI:-0.1087 to-0.0311;P=0.0004).No heterogeneity or pleiotropic effects evidence was observed in the analysis.CONCLUSIONS We demonstrated a causal relationship between TSAT and LV remodeling and function in a preserved ejection fraction population. 展开更多
关键词 FRACTION function PARAMETERS
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A comparison study on structure-function relationship of polysaccharides obtained from sea buckthorn berries using different methods:antioxidant and bile acid-binding capacity 被引量:5
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作者 Qiaoyun Li Zuman Dou +5 位作者 Qingfei Duan Chun Chen Ruihai Liu Yueming Jiang Bao Yang Xiong Fu 《Food Science and Human Wellness》 SCIE CSCD 2024年第1期494-505,共12页
In this study,the structural characters,antioxidant activities and bile acid-binding ability of sea buckthorn polysaccharides(HRPs)obtained by the commonly used hot water(HRP-W),pressurized hot water(HRP-H),ultrasonic... In this study,the structural characters,antioxidant activities and bile acid-binding ability of sea buckthorn polysaccharides(HRPs)obtained by the commonly used hot water(HRP-W),pressurized hot water(HRP-H),ultrasonic(HRP-U),acid(HRP-C)and alkali(HRP-A)assisted extraction methods were investigated.The results demonstrated that extraction methods had significant effects on extraction yield,monosaccharide composition,molecular weight,particle size,triple-helical structure,and surface morphology of HRPs except for the major linkage bands.Thermogravimetric analysis showed that HRP-U with filamentous reticular microstructure exhibited better thermal stability.The HRP-A with the lowest molecular weight and highest arabinose content possessed the best antioxidant activities.Moreover,the rheological analysis indicated that HRPs with higher galacturonic acid content and molecular weight showed higher viscosity and stronger crosslinking network(HRP-C,HRP-W and HRP-U),which exhibited stronger bile acid binding capacity.The present findings provide scientific evidence in the preparation technology of sea buckthorn polysaccharides with good antioxidant and bile acid binding capacity which are related to the structure affected by the extraction methods. 展开更多
关键词 Sea buckthorn Extraction method structure Rheological properties Antioxidant activity Bile acid binding capacity
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Advanced Functional Electromagnetic Shielding Materials:A Review Based on Micro‑Nano Structure Interface Control of Biomass Cell Walls
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作者 Yang Shi Mingjun Wu +14 位作者 Shengbo Ge Jianzhang Li Anoud Saud Alshammari Jing Luo Mohammed A.Amin Hua Qiu Jinxuan Jiang Yazeed M.Asiri Runzhou Huang Hua Hou Zeinhom M.El‑Bahy Zhanhu Guo Chong Jia Kaimeng Xu Xiangmeng Chen 《Nano-Micro Letters》 SCIE EI CAS 2025年第1期98-134,共37页
Research efforts on electromagnetic interference(EMI)shielding materials have begun to converge on green and sustainable biomass materials.These materials offer numerous advantages such as being lightweight,porous,and... Research efforts on electromagnetic interference(EMI)shielding materials have begun to converge on green and sustainable biomass materials.These materials offer numerous advantages such as being lightweight,porous,and hierarchical.Due to their porous nature,interfacial compatibility,and electrical conductivity,biomass materials hold significant potential as EMI shielding materials.Despite concerted efforts on the EMI shielding of biomass materials have been reported,this research area is still relatively new compared to traditional EMI shielding materials.In particular,a more comprehensive study and summary of the factors influencing biomass EMI shielding materials including the pore structure adjustment,preparation process,and micro-control would be valuable.The preparation methods and characteristics of wood,bamboo,cellulose and lignin in EMI shielding field are critically discussed in this paper,and similar biomass EMI materials are summarized and analyzed.The composite methods and fillers of various biomass materials were reviewed.this paper also highlights the mechanism of EMI shielding as well as existing prospects and challenges for development trends in this field. 展开更多
关键词 Biomass materials Electromagnetic interference shielding Micro-nano structure interface control CONDUCTIVITY
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Molecular simulation study of the microstructures and properties of pyridinium ionic liquid[HPy][BF_(4)]mixed with acetonitrile
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作者 XU Jian-Qiang MA Zhao-Peng +2 位作者 CHENG Si LIU Zhi-Cong ZHU Guang-Lai 《原子与分子物理学报》 CAS 北大核心 2025年第4期27-32,共6页
The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this wo... The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently. 展开更多
关键词 Pyridinium ionic liquids Thermodynamic properties Molecular dynamics simulation Radial distribution functions
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Pharmacological targeting cGAS/STING/NF-κB axis by tryptanthrin induces microglia polarization toward M2 phenotype and promotes functional recovery in a mouse model of spinal cord injury
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作者 Ziwei Fan Mengxian Jia +16 位作者 Jian Zhou Zhoule Zhu Yumin Wu Xiaowu Lin Yiming Qian Jiashu Lian Xin Hua Jianhong Dong Zheyu Fang Yuqing Liu Sibing Chen Xiumin Xue Juanqing Yue Minyu Zhu Ying Wang Zhihui Huang Honglin Teng 《Neural Regeneration Research》 SCIE CAS 2025年第11期3287-3301,共15页
The M1/M2 phenotypic shift of microglia after spinal cord injury plays an important role in the regulation of neuroinflammation during the secondary injury phase of spinal cord injury.Regulation of shifting microglia ... The M1/M2 phenotypic shift of microglia after spinal cord injury plays an important role in the regulation of neuroinflammation during the secondary injury phase of spinal cord injury.Regulation of shifting microglia polarization from M1(neurotoxic and proinflammatory type)to M2(neuroprotective and anti-inflammatory type)after spinal cord injury appears to be crucial.Tryptanthrin possesses an anti-inflammatory biological function.However,its roles and the underlying molecular mechanisms in spinal cord injury remain unknown.In this study,we found that tryptanthrin inhibited microglia-derived inflammation by promoting polarization to the M2 phenotype in vitro.Tryptanthrin promoted M2 polarization through inactivating the cGAS/STING/NF-κB pathway.Additionally,we found that targeting the cGAS/STING/NF-κB pathway with tryptanthrin shifted microglia from the M1 to M2 phenotype after spinal cord injury,inhibited neuronal loss,and promoted tissue repair and functional recovery in a mouse model of spinal cord injury.Finally,using a conditional co-culture system,we found that microglia treated with tryptanthrin suppressed endoplasmic reticulum stress-related neuronal apoptosis.Taken together,these results suggest that by targeting the cGAS/STING/NF-κB axis,tryptanthrin attenuates microglia-derived neuroinflammation and promotes functional recovery after spinal cord injury through shifting microglia polarization to the M2 phenotype. 展开更多
关键词 cGAS/STING functional recovery MICROGLIA neuroinflammation neuroprotection nuclear factor-κB POLARIZATION spinal cord injury TRYPTANTHRIN
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Emerging structures and dynamic mechanisms ofγ-secretase for Alzheimer’s disease
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作者 Yinglong Miao Michael S.Wolfe 《Neural Regeneration Research》 SCIE CAS 2025年第1期174-180,共7页
γ-Secretase,called“the proteasome of the membrane,”is a membrane-embedded protease complex that cleaves 150+peptide substrates with central roles in biology and medicine,including amyloid precursor protein and the ... γ-Secretase,called“the proteasome of the membrane,”is a membrane-embedded protease complex that cleaves 150+peptide substrates with central roles in biology and medicine,including amyloid precursor protein and the Notch family of cell-surface receptors.Mutations inγ-secretase and amyloid precursor protein lead to early-onset familial Alzheimer’s disease.γ-Secretase has thus served as a critical drug target for treating familial Alzheimer’s disease and the more common late-onset Alzheimer’s disease as well.However,critical gaps remain in understanding the mechanisms of processive proteolysis of substrates,the effects of familial Alzheimer’s disease mutations,and allosteric modulation of substrate cleavage byγ-secretase.In this review,we focus on recent studies of structural dynamic mechanisms ofγ-secretase.Different mechanisms,including the“Fit-Stay-Trim,”“Sliding-Unwinding,”and“Tilting-Unwinding,”have been proposed for substrate proteolysis of amyloid precursor protein byγ-secretase based on all-atom molecular dynamics simulations.While an incorrect registry of the Notch1 substrate was identified in the cryo-electron microscopy structure of Notch1-boundγ-secretase,molecular dynamics simulations on a resolved model of Notch1-boundγ-secretase that was reconstructed using the amyloid precursor protein-boundγ-secretase as a template successfully capturedγ-secretase activation for proper cleavages of both wildtype and mutant Notch,being consistent with biochemical experimental findings.The approach could be potentially applied to decipher the processing mechanisms of various substrates byγ-secretase.In addition,controversy over the effects of familial Alzheimer’s disease mutations,particularly the issue of whether they stabilize or destabilizeγ-secretase-substrate complexes,is discussed.Finally,an outlook is provided for future studies ofγ-secretase,including pathways of substrate binding and product release,effects of modulators on familial Alzheimer’s disease mutations of theγ-secretase-substrate complexes.Comprehensive understanding of the functional mechanisms ofγ-secretase will greatly facilitate the rational design of effective drug molecules for treating familial Alzheimer’s disease and perhaps Alzheimer’s disease in general. 展开更多
关键词 Alzheimer’s disease amyloid precursor protein cryo-EM structures drug design intramembrane proteolysis molecular dynamics NOTCH
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Review on the Fabrication of Surface Functional Structures for Enhancing Bioactivity of Titanium and Titanium Alloy Implants
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作者 Heng Tang Jiaxiang Xu +4 位作者 Bin Guo Yansong Xie Yalong Sun Yanjun Lu Yong Tang 《Chinese Journal of Mechanical Engineering》 SCIE EI CAS CSCD 2024年第4期23-49,共27页
Titanium and its alloys have been widely applied in many biomedical fields because of its excellent mechanical properties,corrosion resistance and good biocompatibility.However,problems such as rejection,shedding and ... Titanium and its alloys have been widely applied in many biomedical fields because of its excellent mechanical properties,corrosion resistance and good biocompatibility.However,problems such as rejection,shedding and infection will occur after titanium alloy implantation due to the low biological activity of titanium alloy surface.The structures with specific functions,which can enhance osseointegration and antibacterial properties,are fabricated on the surface of titanium implants to improve the biological activity between the titanium implants and human tissues.This paper presents a comprehensive review of recent developments and applications of surface functional structure in titanium and titanium alloy implants.The applications of surface functional structure on different titanium and titanium alloy implants are introduced,and their manufacturing technologies are summarized and compared.Furthermore,the fabrication of various surface functional structures used for titanium and titanium alloy implants is reviewed and analyzed in detail.Finally,the challenges affecting the development of surface functional structures applied in titanium and titanium alloy implants are outlined,and recommendations for future research are presented. 展开更多
关键词 Surface functional structure Titanium implant Manufacturing technology Bioactivity
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From single to combinatorial therapies in spinal cord injuries for structural and functional restoration
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作者 Ernesto Doncel-Pérez Gabriel Guízar-Sahagún Israel Grijalva-Otero 《Neural Regeneration Research》 SCIE CAS 2025年第3期660-670,共11页
Spinal cord injury results in paralysis, sensory disturbances, sphincter dysfunction, and multiple systemic secondary conditions, most arising from autonomic dysregulation. All this produces profound negative psychoso... Spinal cord injury results in paralysis, sensory disturbances, sphincter dysfunction, and multiple systemic secondary conditions, most arising from autonomic dysregulation. All this produces profound negative psychosocial implications for affected people, their families, and their communities;the financial costs can be challenging for their families and health institutions. Treatments aimed at restoring the spinal cord after spinal cord injury, which have been tested in animal models or clinical trials, generally seek to counteract one or more of the secondary mechanisms of injury to limit the extent of the initial damage. Most published works on structural/functional restoration in acute and chronic spinal cord injury stages use a single type of treatment: a drug or trophic factor, transplant of a cell type, and implantation of a biomaterial. Despite the significant benefits reported in animal models, when translating these successful therapeutic strategies to humans, the result in clinical trials has been considered of little relevance because the improvement, when present, is usually insufficient. Until now, most studies designed to promote neuroprotection or regeneration at different stages after spinal cord injury have used single treatments. Considering the occurrence of various secondary mechanisms of injury in the acute and sub-acute phases of spinal cord injury, it is reasonable to speculate that more than one therapeutic agent could be required to promote structural and functional restoration of the damaged spinal cord. Treatments that combine several therapeutic agents, targeting different mechanisms of injury, which, when used as a single therapy, have shown some benefits, allow us to assume that they will have synergistic beneficial effects. Thus, this narrative review article aims to summarize current trends in the use of strategies that combine therapeutic agents administered simultaneously or sequentially, seeking structural and functional restoration of the injured spinal cord. 展开更多
关键词 neural regeneration NEUROPROTECTION spinal cord injury repair spinal cord injury treatments structural restoration of spinal cord injury
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Design and additive manufacturing of bionic hybrid structure inspired by cuttlebone to achieve superior mechanical properties and shape memory function
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作者 Luhao Yuan Dongdong Gu +8 位作者 Xin Liu Keyu Shi Kaijie Lin He Liu Han Zhang Donghua Dai Jianfeng Sun Wenxin Chen Jie Wang 《International Journal of Extreme Manufacturing》 SCIE EI CAS CSCD 2024年第5期189-206,共18页
Lightweight porous materials with high load-bearing,damage tolerance and energy absorption(EA)as well as intelligence of shape recovery after material deformation are beneficial and critical for many applications,e.g.... Lightweight porous materials with high load-bearing,damage tolerance and energy absorption(EA)as well as intelligence of shape recovery after material deformation are beneficial and critical for many applications,e.g.aerospace,automobiles,electronics,etc.Cuttlebone produced in the cuttlefish has evolved vertical walls with the optimal corrugation gradient,enabling stress homogenization,significant load bearing,and damage tolerance to protect the organism from high external pressures in the deep sea.This work illustrated that the complex hybrid wave shape in cuttlebone walls,becoming more tortuous from bottom to top,creates a lightweight,load-bearing structure with progressive failure.By mimicking the cuttlebone,a novel bionic hybrid structure(BHS)was proposed,and as a comparison,a regular corrugated structure and a straight wall structure were designed.Three types of designed structures have been successfully manufactured by laser powder bed fusion(LPBF)with NiTi powder.The LPBF-processed BHS exhibited a total porosity of 0.042% and a good dimensional accuracy with a peak deviation of 17.4μm.Microstructural analysis indicated that the LPBF-processed BHS had a strong(001)crystallographic orientation and an average size of 9.85μm.Mechanical analysis revealed the LPBF-processed BHS could withstand over 25000 times its weight without significant deformation and had the highest specific EA value(5.32 J·g^(−1))due to the absence of stress concentration and progressive wall failure during compression.Cyclic compression testing showed that LPBF-processed BHS possessed superior viscoelastic and elasticity energy dissipation capacity.Importantly,the uniform reversible phase transition from martensite to austenite in the walls enables the structure to largely recover its pre-deformation shape when heated(over 99% recovery rate).These design strategies can serve as valuable references for the development of intelligent components that possess high mechanical efficiency and shape memory capabilities. 展开更多
关键词 additive manufacturing laser powder bed fusion bionic structure CUTTLEBONE mechanical properties shape memory function
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Activation of adult endogenous neurogenesis by a hyaluronic acid collagen gel containing basic fibroblast growth factor promotes remodeling and functional recovery of the injured cerebral cortex
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作者 Yan Li Peng Hao +6 位作者 Hongmei Duan Fei Hao Wen Zhao Yudan Gao Zhaoyang Yang Kwok-Fai So Xiaoguang Li 《Neural Regeneration Research》 SCIE CAS 2025年第10期2923-2937,共15页
The presence of endogenous neural stem/progenitor cells in the adult mammalian brain suggests that the central nervous system can be repaired and regenerated after injury.However,whether it is possible to stimulate ne... The presence of endogenous neural stem/progenitor cells in the adult mammalian brain suggests that the central nervous system can be repaired and regenerated after injury.However,whether it is possible to stimulate neurogenesis and reconstruct cortical layers II to VI in non-neurogenic regions,such as the cortex,remains unknown.In this study,we implanted a hyaluronic acid collagen gel loaded with basic fibroblast growth factor into the motor cortex immediately following traumatic injury.Our findings reveal that this gel effectively stimulated the proliferation and migration of endogenous neural stem/progenitor cells,as well as their differentiation into mature and functionally integrated neurons.Importantly,these new neurons reconstructed the architecture of cortical layers II to VI,integrated into the existing neural circuitry,and ultimately led to improved brain function.These findings offer novel insight into potential clinical treatments for traumatic cerebral cortex injuries. 展开更多
关键词 adult endogenous neurogenesis basic fibroblast growth factor-hyaluronic acid collagen gel cortical remodeling functional recovery migration motor cortex injury neural circuits neural stem cells newborn neurons proliferation
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Random Green's Function Method for Large-Scale Electronic Structure Calculation
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作者 汤明发 刘畅 +4 位作者 张爱霞 张青云 翟佳羽 袁声军 柯友启 《Chinese Physics Letters》 SCIE EI CAS CSCD 2024年第5期23-29,共7页
We report a linear-scaling random Green's function(rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states and is efficiently calculated by projec... We report a linear-scaling random Green's function(rGF) method for large-scale electronic structure calculation. In this method, the rGF is defined on a set of random states and is efficiently calculated by projecting onto Krylov subspace. With the rGF method, the Fermi–Dirac operator can be obtained directly, avoiding the polynomial expansion to Fermi–Dirac function. To demonstrate the applicability, we implement the rGF method with the density-functional tight-binding method. It is shown that the Krylov subspace can maintain at small size for materials with different gaps at zero temperature, including H_(2)O and Si clusters. We find with a simple deflation technique that the rGF self-consistent calculation of H_(2)O clusters at T = 0 K can reach an error of~ 1 me V per H_(2)O molecule in total energy, compared to deterministic calculations. The rGF method provides an effective stochastic method for large-scale electronic structure simulation. 展开更多
关键词 CALCULATION function METHOD
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Utilizing a defective MgO layer for engineering multifunctional Co-MOF hybrid materials with tailored leaf-like and polyhedral structures for optimal electrochemical and photocatalytic activities
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作者 Mohammad Aadil Muhammad Ali Khan +1 位作者 Safira Ananda Repycha Mosab Kaseem 《Nano Materials Science》 EI CAS CSCD 2024年第5期548-564,共17页
The hybridization of metal-organic framework(MOF)with inorganic layers would lead to the discovery of novel hybrid materials that can provide a compelling strategy for enhancing its photocatalytic and electrochemical ... The hybridization of metal-organic framework(MOF)with inorganic layers would lead to the discovery of novel hybrid materials that can provide a compelling strategy for enhancing its photocatalytic and electrochemical response.In the present study,a highly efficient multifunctional hybrid material was developed by exploiting the defective layer formed on AZ31 Mg alloy through plasma electrolytic oxidation(PEO)as a nucleation and growth site for Co-MOF.The concentrations of the organic linker 2-Methylimidazole(2,MIm)and cobalt nitrate as a source of Co^(2+) ions were varied to control the growth of the obtained Co-MOF.Lower concentrations of the 2,MIm ligand favored the formation of leaf-like MOF structures through an anisotropic,two-dimensional growth,while higher concentrations led to rapid,isotropic nucleation and the creation of polyhedral Co-MOF structures.The sample characterized by polyhedral Co-MOF structures exhibited superior electrochemical stability,with the lowest corrosion current density(3.11×10^(-9) A/cm^(2))and the highest top layer resistance(2.34×10^(6)Ωcm^(2)),and demonstrated outstanding photocatalytic efficiency,achieving a remarkable 99.98%degradation of methylene blue,an organic pollutant,in model wastewater.To assess the active adsorption sites of the Co-MOF,density functional theory(DFT)was utilized.This study explores the changes in morphologies of the coatings of Co-MOF with the change of solution concentration to form coatings with enhanced properties on the metallic substrate,which could establish the groundwork for the development of next-generation multifunctional frameworks with diverse applications. 展开更多
关键词 Multifunctional layer MOF Polyhedral structures Corrosion Photocatalytic activity
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Structure and functional heterogeneity of soil microbial communities in different farmland types on the Loess Plateau
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作者 XU Chen SU Cuicui +3 位作者 CHEN Yiping MA Jifu WU Junhua JIANG Yao 《地球环境学报》 CSCD 2024年第4期653-664,共12页
Background,aim,and scope Soil microbes are important drivers of nutrient transformation and energy f low.Reclaiming forest land for agricultural use may have profound effects on soil properties and microbial communiti... Background,aim,and scope Soil microbes are important drivers of nutrient transformation and energy f low.Reclaiming forest land for agricultural use may have profound effects on soil properties and microbial communities.However,the response of soil microbial communities to soil reclamation in the dryland agroecosystem is less understood.Therefore,it is necessary to investigate the changes of soil microbial communities driven by land use conversion to promote nutrient cycling in reclaimed farmland.Materials and methods Based on the metagenomic technique,we evaluated the microbial composition and function of the newly created farmland(NF)after reclamation with two types of traditional farmland(slope farmland(SF),checkdam farmland(CF))on the Loess Plateau,and explored the response of nutrient cycling function to dominant genera and soil properties.Results The results showed that Proteobacteria,Actinobacteria,and Acidobacteria were prevalent in the three types of farmlands.Compared with SF and CF,NF increased the relative abundance of Actinobacteria and Nocardioides,as well as genes related to amino acid metabolism and carbohydrate metabolism.The relative abundance of functional genes related to carbon and nitrogen cycling in the NF was higher than that in the traditional farmland(SF and CF).The relative abundance of nutrient cycling functional genes was positively correlated with dominant genera in the three types of farmlands.Except for pH,soil physicochemical factors were negatively correlated with genes related to amino acid metabolism and carbon cycle.Discussion Previous studies have shown that the nutrient conditions of the soil may intensify the competition between the eutrophic and oligotrophic microbial populations.After long-term cultivation and fertilization,the soil properties of traditional farmland were significantly different from those of NF,leading to the differentiation of dominant microbial groups.Microbes usually have functional redundancy to cope with changing environments.Soil microbes in traditional farmland may contain more genes related to replication and repair,cell growth and death,and environmental adaptation in response to disturbances caused by agricultural practices.On the contrary,the NF was less disturbed by agricultural activities,and the soil properties were more similar to forest land,so the carbon and nitrogen cycle function genes were more abundant.The nutrient cycling function was affected by the abundance of microbial dominant groups and soil properties,which may be related to the availability of soil nutrients and agricultural disturbance in different farmlands.Aspects of soil microbial-driven nutrient cycling in agriculture could be regulated in sustainable method.Conclusions The change from forest land to farmland kept more carbon and nitrogen cycling function in the newly created farmland,while long-term agricultural activities have drastically changed the functional structure of traditional farmland,resulting in the nutrient cycling function more concentrated to meet the needs of crop growth.Recommendations and perspectives Hence,it is necessary to apply sustainable agricultural method to regulate microbial-driven nutrient cycling.The insights are meaningful for sustainable agricultural development and land management in arid areas. 展开更多
关键词 METAGENOMICS microbial function FARMLand nutrient cycling Loess Plateau
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Simulation of Haloxylon Ammodendron Stand Basic Diameter Structure Based on Fuzzy Distribution Function
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作者 Shaohua Wang Chuanqiang Liu Ting Yang 《Agricultural Sciences》 2024年第1期132-145,共14页
Based on the investigation data of 12 Haloxylon ammodendron plots in the south edge of Gurbantunggut Desert, Fuzzy distribution was introduced into the study of Haloxylon ammodendron base diameter structure fitting ac... Based on the investigation data of 12 Haloxylon ammodendron plots in the south edge of Gurbantunggut Desert, Fuzzy distribution was introduced into the study of Haloxylon ammodendron base diameter structure fitting according to the consistency between the characteristics of Fuzzy distribution function and the distribution series of cumulative percentage of stand base diameter, and the fitting precision and effect of Fuzzy distribution function were discussed. The root mean square error RMSE and determination coefficient R<sup>2</sup> values showed that Fuzzy-Γ<sub>1</sub>, Fuzzy-Γ<sub>2</sub>, Fuzzy-Γ<sub>3</sub>, Fuzzy-Γ<sub>4</sub> had good fitting performance, among which Fuzzy-Γ<sub>1</sub> had relatively high fitting precision, and its parameters were closely related to stand age and density, Fuzzy-Γ<sub>2</sub> distribution function was the second, and Fuzzy-Γ<sub>4</sub> distribution function had the worst fitting effect. By introducing a parameter c from the similarity of four distribution function formulas, a generalized Fuzzy distribution function Fuzzy-Γ<sub>5</sub> is obtained. This function shows the highest fitting accuracy. Most of the values of parameter c are near 1 or 2, which shows that the diameter distribution is mainly approximate to Fuzzy-Γ<sub>1</sub> and Fuzzy-Γ<sub>2</sub>. 展开更多
关键词 Fuzzy Distribution function Haloxylon Ammodendron Base Diameter Distribution Stand Factor
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Crustal structure in the Anyuan Coal Mine and its adjacent areas of Jiangxi Province by P-wave receiver functions
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作者 Xingmian Zhang Meng Gong +5 位作者 Jian Lü Hongxing Li Jie Hu Junwen He Jianhua Peng Bingyue Liu 《Earthquake Research Advances》 CSCD 2024年第1期47-58,共12页
We collected high-quality teleseismic events recorded by 12 broadband seismographs deployed in the Anyuan Coal Mine and its adjacent areas in Pingxiang City,Jiangxi Province for nearly two years.The H-κ-c stacking me... We collected high-quality teleseismic events recorded by 12 broadband seismographs deployed in the Anyuan Coal Mine and its adjacent areas in Pingxiang City,Jiangxi Province for nearly two years.The H-κ-c stacking method was employed to obtain the crustal thickness and Poisson's ratio distribution,then the characteristics of crustal structure below the stations were obtained by using the time-domain linear inversion method.The crustal thickness in the Anyuan Coal Mine and its adjacent areas ranges from approximately 32~35 km,with an average thickness of 33 km,which is consistent with the crustal thickness results in South China from previous studies using the receiver function method.The average Poisson's ratio of the crustal bulk composition in the study area varies between 0.22 and 0.25,which is lower than the global value with a 0.27 average,indicating a predominantly intermediate-acidic or felsic crustal composition.There is a weak negative correlation between Poisson's ratio and crustal thickness estimates in the Anyuan Coal Mine and its adjacent areas,suggesting that the absence of mafic-ultramafic materials in the lower crust is associated with the process of crustal delamination.The velocity inversion results indicate that the crustal structure including three velocity discontinuity interfaces,with the first at a depth of approximately 1.5 km,the second at about 10~15 km,and the third being the Moho.The study also indicates that the results obtained by the H-κ-c stacking method are significantly better than those obtained by the H-κmethod,effectively reducing the standard deviation and dispersion of crustal thickness and vP/vSratio. 展开更多
关键词 Anyuan Coal Mine Receiver function H-κ-c stacking Crustal thickness Poisson's ratio
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Crustal and uppermost mantle structure of the northeastern Qinghai-Xizang Plateau from joint inversion of surface wave dispersions and receiver functions with P velocity constraints
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作者 Pei Zhang Xiaodong Song +2 位作者 Jiangtao Li Xingchen Wang Xuezhen Zhang 《Earthquake Science》 2024年第2期93-106,共14页
Lithospheric structure beneath the northeastern Qinghai-Xizang Plateau is of vital significance for studying the geodynamic processes of crustal thickening and expansion of the Qinghai-Xizang Plateau. We conducted a j... Lithospheric structure beneath the northeastern Qinghai-Xizang Plateau is of vital significance for studying the geodynamic processes of crustal thickening and expansion of the Qinghai-Xizang Plateau. We conducted a joint inversion of receiver functions and surface wave dispersions with P-wave velocity constraints using data from the Chin Array Ⅱ temporary stations deployed across the Qinghai-Xizang Plateau. Prior to joint inversion, we applied the H-κ-c method(Li JT et al., 2019) to the receiver function data in order to correct for the back-azimuthal variations in the arrival times of Ps phases and crustal multiples caused by crustal anisotropy and dipping interfaces. High-resolution images of vS, crustal thickness, and vP/vSstructures in the Qinghai-Xizang Plateau were simultaneously derived from the joint inversion. The seismic images reveal that crustal thickness decreases outward from the Qinghai-Xizang Plateau. The stable interiors of the Ordos and Alxa blocks exhibited higher velocities and lower crustal vP/vSratios. While, lower velocities and higher vP/vSratios were observed beneath the Qilian Orogen and Songpan-Ganzi terrane(SPGZ), which are geologically active and mechanically weak, especially in the mid-lower crust.Delamination or thermal erosion of the lithosphere triggered by hot asthenospheric flow contributes to the observed uppermost mantle low-velocity zones(LVZs) in the SPGZ. The crustal thickness, vS, and vP/vSratios suggest that whole lithospheric shortening is a plausible mechanism for crustal thickening in the Qinghai-Xizang Plateau, supporting the idea of coupled lithospheric-scale deformation in this region. 展开更多
关键词 joint inversion receiver functions surface waves crustal thickness vP/vS ratio NE Qinghai-Xizang Plateau
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Geometries and electronic structures of Zr_(n)Cu(n=2–12) clusters: A joint machine-learning potential density functional theory investigation
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作者 王一志 崔秀花 +3 位作者 刘静 井群 段海明 曹海宾 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第1期595-602,共8页
Zr-based amorphous alloys have attracted extensive attention because of their large glassy formation ability, wide supercooled liquid region, high elasticity, and unique mechanical strength induced by their icosahedra... Zr-based amorphous alloys have attracted extensive attention because of their large glassy formation ability, wide supercooled liquid region, high elasticity, and unique mechanical strength induced by their icosahedral local structures.To determine the microstructures of Zr–Cu clusters, the stable and metastable geometry of Zr_(n)Cu(n=2–12) clusters are screened out via the CALYPSO method using machine-learning potentials, and then the electronic structures are investigated using density functional theory. The results show that the Zr_(n)Cu(n ≥ 3) clusters possess three-dimensional geometries, Zr_(n)Cu(n≥9) possess cage-like geometries, and the Zr_(12)Cu cluster has icosahedral geometry. The binding energy per atom gradually gets enlarged with the increase in the size of the clusters, and Zr_(n)Cu(n=5,7,9,12) have relatively better stability than their neighbors. The magnetic moment of most Zr_(n)Cu clusters is just 1μB, and the main components of the highest occupied molecular orbitals(HOMOs) in the Zr_(12)Cu cluster come from the Zr-d state. There are hardly any localized two-center bonds, and there are about 20 σ-type delocalized three-center bonds. 展开更多
关键词 geometries and electronic structures magnetic and chemical bonds machine learning potentials Zr–Cu clusters
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Structure, function, action mechanism and application prospect of black garlic peptide
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作者 Meng-Han Yang Yuan-Yuan Wang Chun-Ming Dong 《Life Research》 2024年第4期17-28,共12页
Black garlic is a processed product derived from fresh garlic,retaining the original nutritional components of garlic while enhancing many of its biological activities.Black garlic peptides are a class of bioactive pe... Black garlic is a processed product derived from fresh garlic,retaining the original nutritional components of garlic while enhancing many of its biological activities.Black garlic peptides are a class of bioactive peptides extracted from fermented black garlic,which have gained considerable attention due to their unique health benefits.This article comprehensively discusses the extraction technologies,structural composition,biological functions,and application potential of black garlic peptides in agriculture,medicine,and the food industry.Extraction methods for black garlic peptides include ammonium sulfate precipitation,alkali-soluble acid-precipitation,enhanced hybrid supercritical fluid-assisted atomization(SAA-HCM),and others,which can efficiently separate bioactive peptides from black garlic.Structural and compositional analysis reveals the characteristics of black garlic peptides as small molecule peptides and the mechanisms of action of these peptides within the body.Black garlic peptides demonstrate health benefits such as antioxidation,anti-inflammatory effects,lipid-lowering properties,and immunomodulatory effects,providing scientific support for their applications in the medical field.In terms of application potential,black garlic peptides can be used as natural plant growth regulators and disease control agents in agriculture;in the medical field,their health benefits make them an important resource for developing new health supplements and drugs;in the food industry,black garlic peptides can serve as functional food additives to enhance the nutritional value and health benefits of foods.As a multifunctional bioactive substance,the optimization of extraction methods,in-depth studies of structure and function,and the development of applications in various fields will bring new opportunities for human health and industrial development.Future research should further explore the detailed mechanisms of action of black garlic peptides and their specific effects in different application domains to promote their wider use. 展开更多
关键词 black garlic black garlic peptide physiologic function ANTI-INFLAMMATORY
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