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Capturing and visualizing the phase transition mediated thermal stress of thermal barrier coating materials via a cross-scale integrated computational approach

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Journal of Advanced Ceramics 2024年第4期13卷 413-428页

作者： Mengdi gan Tianlong Lu Wei Yu Jing feng Xiaoyu Chong Faculty of Materials Science and Engineering Kunming University of Science and TechnologyKunming 650093China

The generation and evaluation of severely high thermal stress(σ)is known to be responsible for failure of thermal barrier coatings(TBCs)during thermal cycling.It is crucial and challenging to capture fluctuations inσcaused by the phase transition,which has motivated us to develop a high-throughput multiscale evaluation method forσin TBCs that considers the phase transition of the top ceramic materials by coupling first-principles calculations with finite element simulations.The method quantitatively evaluates and visualizesσof the real TBC structure under thermal cycling by multifield coupling.Additionally,the thermophysical properties calculated by the first-principles calculations consider the effects of temperature and phase transition,which not only reduces the cost of obtaining data but also has a more physical connotation.In this work,rare earth tantalites(RETaO4)are introduced as ceramic layers,and the results demonstrate thatσundergoes a rapid escalation near the phase transition temperature(Tt),particularly in the TBCs_GdTaO4 system,where it rises from 224 to 435 MPa.This discontinuity inσmay originate from the significant alterations in Young’s modulus(increase by 27%–78%)and thermal conductivity(increase by 53%–146%)near Tt.The TBCs_NdTaO4 and TBCs_SmTaO4 systems exhibit noteworthy temperature drop gradients and minimalσfluctuations,which are beneficial for extending service lifetime of TBCs.This approach facilitates the prediction of failure mechanisms and provides theoretical guidance for the reverse design of TBC materials to obtain low thermal stress systems.

关键词： thermal conductivity first-principles calculations thermodynamics thermal stress thermophysical properties

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Nanoimprint-induced strain engineering of two-dimensional materials

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Microsystems & Nanoengineering 2024年第2期10卷 323-332页

作者： Chuying Sun Jianwen Zhong Zhuofei gan Liyang Chen Chuwei Liang Hongtao feng Zhao Sun Zijie Jiang Wen-Di Li The University of Hong Kong Hong KongChina

The high stretchability of two-dimensional(2D)materials has facilitated the possibility of using external strain to manipulate their properties.Hence,strain engineering has emerged as a promising technique for tailoring the performance of 2D materials by controlling the applied elastic strain field.Although various types of strain engineering methods have been proposed,deterministic and controllable generation of the strain in 2D materials remains a challenging task.Here,we report a nanoimprint-induced strain engineering(NISE)strategy for introducing controllable periodic strain profiles on 2D materials.A three-dimensional(3D)tunable strain is generated in a molybdenum disulfide(MoS_(2))sheet by pressing and conforming to the topography of an imprint mold.Different strain profiles generated in MoS_(2)are demonstrated and verified by Raman and photoluminescence(PL)spectroscopy.The strain modulation capability of NISE is investigated by changing the imprint pressure and the patterns of the imprint molds,which enables precise control of the strain magnitudes and distributions in MoS_(2).Furthermore,a finite element model is developed to simulate the NISE process and reveal the straining behavior of MoS_(2).This deterministic and effective strain engineering technique can be easily extended to other materials and is also compatible with common semiconductor fabrication processes;therefore,it provides prospects for advances in broad nanoelectronic and optoelectronic devices.

关键词： strain dimensional molybdenum

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Molecular Dynamics Simulation of Shock Response of CL-20 Co-crystals Containing Void Defects

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Defence Technology（防务技术） 2024年第1期31卷 364-374页

作者： Changlin Li Wei Yang Qiang gan Yajun Wang Lin Liang Wenbo Zhang Shuangfei Zhu Changgen feng State Key Laboratory of Explosion Science and Technology Beijing Institute of TechnologyBeijing 100081China School of Materials Science&Engineering Beijing Institute of TechnologyBeijing 100081China

To investigate the effect of void defects on the shock response of hexanitrohexaazaisowurtzitane(CL-20)co-crystals,shock responses of CL-20 co-crystals with energetic materials ligands trinitrotoluene(TNT),1,3-dinitrobenzene(DNB),solvents ligands dimethyl carbonate(DMC) and gamma-butyrolactone(GBL)with void were simulated,using molecular dynamics method and reactive force field.It is found that the CL-20 co-crystals with void defects will form hot spots when impacted,significantly affecting the decomposition of molecules around the void.The degree of molecular fragmentation is relatively low under the reflection velocity of 2 km/s,and the main reactions are the formation of dimer and the shedding of nitro groups.The existence of voids reduces the safety of CL-20 co-crystals,which induced the sensitivity of energetic co-crystals CL-20/TNT and CL-20/DNB to increase more significantly.Detonation has occurred under the reflection velocity of 4 km/s,energetic co-crystals are easier to polymerize than solvent co-crystals,and are not obviously affected by voids.The results show that the energy of the wave decreases after sweeping over the void,which reduces the chemical reaction frequency downstream of the void and affects the detonation performance,especially the solvent co-crystals.

关键词： CL-20 co-crystals Molecular dynamics simulation Reactive forcefield Impact response Hot spot Void defect

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Lotus root-like RuIr alloys with close-packed(0001)branches:Strain-driven performance for acidic water oxidation

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Journal of Energy Chemistry 2024年第5期92卷 579-590页

作者： Mingyue Xiao Wanli Xu Rongchao Li Yanhui Sun Jingjun Liu feng Liu Jun gan Shixin Gao Beijing Key Laboratory of Electrochemical Process and Technology for Materials Beijing University of Chemical TechnologyBeijing 100029China Yunnan Precious Metals Lab Kunming 650100YunnanChina

Achieving composition tunability and structure editability of nanoalloys with high level strain may be an efficient strategy to remarkably boost catalytic performance toward oxygen evolution reaction(OER)in acidic water oxidation.Herein,lotus root-like RuIr alloys with native micro-strain were constructed by an epitaxial growth of Ru-richened hcp-(0001)branches on Ir-richened fcc-(111)seeds using a polyol thermal synthesis strategy.The resultant Ru_(60)Ir_(40) alloy shows an OER overpotential of 197 mV at 10 mA cm^(-2) and a Tafel slope of 46.59 mV dec^(-1),showing no obvious activity decay for 80 h continuous chronopotentiometry test in 0.5 M H_(2)SO_(4).The related characterizations including X-ray absorption fine structure(XAFS)spectroscopy and density functional theory(DFT)calculations show that that the remarkably improved activity of the lotus root-like alloy can be attributed to the(0001)facet-triggered strain,which can efficiently optimize the electronic band structure of the active metal and the weakening of the chemisorption of oxygen-containing substances to boost OER electrocatalysis.Therefore,this work provides a new strategy to designing a class of advanced electrocatalysts with high strain using diverse nanostructures as building materials for carbon-free clean energy conversion systems.

关键词： Rulr alloy Lotusroot-like structure Strain Oxygene volution reaction Activity

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Detrital Zircon of Devonian Sandstones in ChangningMenglian Suture Zone, Yunnan, SW China: Implications for the Early Evolution of Paleo-Tethys

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Journal of Earth Science 2024年第3期35卷 786-796页

作者： Zhengqin gan Qinglai feng Yuehua Wei Guichun Liu Xiaomei Nie Tianyu Zhao State Key Laboratory of Geological Processes and Mineral Resources China University of GeosciencesWuhan 430078China School of Earth Sciences China University of GeosciencesWuhan 430074China

The Changning-Menglian suture zone is a critical tectonic belt pivotal to the evolution of the Paleo-Tethys.The Wenquan Formation,characterized as turbidite deposited on the western side of the Changning-Menglian suture zone as well as the eastern edge of the Baoshan Block.Analysis of detrital zircons from the Wenquan Formation reveals two significant age peaks approximately at 440 and 980 Ma,with additional age populations around 600,780,and 2500 Ma.The major age peak at about 440 Ma is come from the andesitic-dominant volcanic arc within the Lancang Block and the western Simao Block,corroborated by the presence of andesite fragments in thin section studies.Meanwhile,the zircons that form the secondary age peak at~980 Ma and other older age groups probably originate from the Baoshan Block.Deposited on the western side of the Paleo-Tethyan ophiolites,the Wenquan Formation received detrital materials from the continental margin on the opposite side.Thus,the main Paleo-Tethyan Ocean basin was not sufficiently broad enough to cut off the transference of detrital materials.It was a relatively narrow basin in the Early Devonian.

关键词： Changning-Menglian suture zone sandstone zircon Paleo-Tethys Devonian tectonics.

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Patterns and drivers of avian taxonomic and phylogenetic beta diversity in China vary across geographical backgrounds and dispersal abilities

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Zoological Research 2024年第1期45卷 125-135页

作者： Jian-Chao Liang Zhi-feng Ding Chun-Lin Li Yi-Ming Hu Zhi-Xin Zhou gan-Wen Lie Xiao-Nan Niu Wen-Bin Huang Hui-Jian Hu Xing-feng Si Guangdong Key Laboratory of Animal Conservation and Resource Utilization Guangdong Public Laboratory of Wild Animal Conservation and UtilizationInstitute of ZoologyGuangdong Academy of SciencesGuangzhouGuangdong 510260China School of Resources and Environmental Engineering Anhui UniversityHefeiAnhui 230601China Guangdong Eco-Engineering Polytechnic GuangzhouGuangdong 510520China Huizhou Institute of Forestry(Huizhou Botanical Garden Management Service Center) HuizhouGuangdong 516001China Administration of National Nature Reserve for Marine Ecology of Guangdong Nanpeng Islands ShantouGuangdong 515900China Zhejiang Zhoushan Archipelago Observation and Research Station Institute of Eco-ChongmingZhejiang Tiantong Forest Ecosystem National Observation and Research StationSchool of Ecological and Environmental SciencesEast China Normal UniversityShanghai 200241China

Geographical background and dispersal ability may strongly influence assemblage dissimilarity;however,these aspects have generally been overlooked in previous large-scale beta diversity studies.Here,we examined whether the patterns and drivers of taxonomic beta diversity(TBD)and phylogenetic beta diversity(PBD)of breeding birds in China vary across(1)regions on both sides of the Hu Line,which demarcates China’s topographical,climatic,economic,and social patterns,and(2)species with different dispersal ability.TBD and PBD were calculated and partitioned into turnover and nestedness components using a moving window approach.Variables representing climate,habitat heterogeneity,and habitat quality were employed to evaluate the effects of environmental filtering.Spatial distance was considered to assess the impact of dispersal limitation.Variance partitioning analysis was applied to assess the relative roles of these variables.In general,the values of TBD and PBD were high in mountainous areas and were largely determined by environmental filtering.However,different dominant environmental filters on either side of the Hu Line led to divergent beta diversity patterns.Specifically,climate-driven species turnover and habitat heterogeneity-related species nestedness dominated the regions east and west of the line,respectively.Additionally,bird species with stronger dispersal ability were more susceptible to environmental filtering,resulting in more homogeneous assemblages.Our results indicated that regions with distinctive geographical backgrounds may present different ecological factors that lead to divergent assemblage dissimilarity patterns,and dispersal ability determines the response of assemblages to these ecological factors.Identifying a single universal explanation for the observed pattern without considering these aspects may lead to simplistic or incomplete conclusions.Consequently,a comprehensive understanding of large-scale beta diversity patterns and effective planning of conservation strategies necessitate the

关键词： Beta diversity Environmental filtering Dispersal limitation Hu Line Species dispersal ability Breeding birds

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Supramolecular polymer network constructed by a functionalized polyimidazolium salt derived from metal-carbene template approach

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Science China Chemistry 2024年第4期67卷 1224-1228页

作者： Ming-Ming gan Zi-En Zhang Yi-Fan Zhang Heng Zhang Li-Ying Sun Ying-feng Han Key Laboratory of Synthetic and Natural Functional Molecule Chemistry of the Ministry of Education Xi’an Key Laboratory of Functional Supramolecular Structure and MaterialsCollege of Chemistry and Materials ScienceNorthwest UniversityXi’an 710127China

In this study,we present a supramolecular templating approach for constructing polyimidazolium salt containing crown ether and cyclobutane moieties.This strategy involves the formation of metal-carbene templates,photochemical cycloaddition,and subsequent demetallation of metal ions.Driven by the host-guest chemistry between crown ether units and ammonium salts,we successfully fabricated a supramolecular polymer SPN1,which features imidazolium receptors and cyclobutane units.The obtained SPN1 demonstrates outstanding reversible stimulus-response,antibacterial behavior and conductivity.

关键词： metal-carbene template crown ether polyimidazolium salt host-guest chemistry

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Efficacy of radiofrequency ablation combined with sorafenib for treating liver cancer complicated with portal hypertension and prognostic factors

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World Journal of Gastroenterology 2024年第11期30卷 1533-1544页

作者： Li-Min Yang Hong-Juan Wang Shan-Lin Li Guan-Hua gan Wen-Wen Deng Yong-Sheng Chang Lian-feng Zhang Department of Gastroenterology The First Affiliated Hospital of Zhengzhou UniversityZhengzhou 450052Henan ProvinceChina Department of Gastroenterology Zhoukou Central Hospital of Henan ProvinceZhoukou 466000Henan ProvinceChina Department of Gastroenterology The First Affiliated Hospital of Xinxiang Medical CollegeXinxiang 453000Henan ProvinceChina

BACKGROUND Patients with liver cancer complicated by portal hypertension present complex challenges in treatment.AIM To evaluate the efficacy of radiofrequency ablation in combination with sorafenib for improving liver function and its impact on the prognosis of patients with this condition.METHODS Data from 100 patients with liver cancer complicated with portal hypertension from May 2014 to March 2019 were analyzed and divided into a study group(n=50)and a control group(n=50)according to the treatment regimen.The research group received radiofrequency ablation(RFA)in combination with sorafenib,and the control group only received RFA.The short-term efficacy of both the research and control groups was observed.Liver function and portal hypertension were compared before and after treatment.Alpha-fetoprotein(AFP),glypican-3(GPC-3),and AFP-L3 levels were compared between the two groups prior to and after treatment.The occurrence of adverse reactions in both groups was observed.The 3-year survival rate was compared between the two groups.Basic data were compared between the survival and non-surviving groups.To identify the independent risk factors for poor prognosis in patients with liver cancer complicated by portal hypertension,multivariate logistic regression analysis was employed.RESULTS When comparing the two groups,the research group's total effective rate(82.00%)was significantly greater than that of the control group(56.00%;P<0.05).Following treatment,alanine aminotransferase and aspartate aminotransferase levels increased,and portal vein pressure decreased in both groups.The degree of improvement for every index was substantially greater in the research group than in the control group(P<0.05).Following treatment,the AFP,GPC-3,and AFP-L3 levels in both groups decreased,with the research group having significantly lower levels than the control group(P<0.05).The incidence of diarrhea,rash,nausea and vomiting,and fatigue in the research group was significantly greater than that in the control group(P<0.05).The 1-

关键词： Radiofrequency ablation Sorafenib Liver cancer Portal hypertension Efficacy Prognosis analysis

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Predictors of portal vein thrombosis after splenectomy in patients with cirrhosis

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World Journal of Hepatology 2024年第2期16卷 241-250页

作者： Ting Li Li-Li Wang Ya-Ping Li Jian gan Xi-Sheng Wei Xiao-Rong Mao Jun-feng Li Department of Infectious Diseases The Second Affiliated Hospital of Xi’an Jiaotong UniversityXi’an 710000Shaanxi ProvinceChina Department of Radiology First Hospital of Lanzhou UniversityLanzhou 730000Gansu ProvinceChina Department of Gastroenterology Yantai Affiliated Hospital of Binzhou Medical UniversityYantai 264100Shandong ProvinceChina Department of Infectious Diseases The First Hospital of Lanzhou UniversityLanzhou 730000Gansu ProvinceChina

BACKGROUND Portal vein thrombosis(PVT)is a commonthsn complication after splenectomy in patients with cirrhosis.However,the predictors of postoperative PVT are not known.AIM To investigate the predictors of PVT after splenectomy in patient with cirrhosis.METHODS A total of 45 patients with cirrhosis who underwent splenectomy were consecutively enrolled from January 2017 to December 2018.The incidence of PVT at 1 months,3 months,and 12 months after splenectomy in patients with cirrhosis was observed.The hematological indicators,biochemical and coagulation parameters,and imaging features were recorded at baseline and at each observation point.The univariable,multivariable,receiver operating characteristic curve and timedependent curve analyses were performed.RESULTS The cumulative incidence of PVT was 40.0%,46.6%,and 48.9%at 1 months,3 months,and 12 months after splenectomy.Multivariable analysis showed that portal vein diameter(PVD)≥14.5 mm and monthsdel end-stage liver disease(MELD)score>10 were independent predictors of PVT at 1 months,3 months,and 12 months after splenectomy(P10(P10 were independent predictors of PVT at 1 months,3 months,and 12 months after splenectomy in patient with cirrhosis.

关键词： Cirrhosis Splenectomy Portal vein thrombosis Predictors

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Thermal effects on prediction accuracy of dense granite mechanical behaviors using modified maximum tangential stress criterion

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Journal of Rock Mechanics and Geotechnical Engineering 2023年第7期15卷 1734-1748页

作者： gan feng Chun Zhu Xiaochuan Wang Shibin Tang College of Water Resource and Hydropower Sichuan UniversityChengdu610065China Key Laboratory of Deep Earth Science and Engineering(Sichuan University) Ministry of EducationChengdu610065China Hubei Key Laboratory of Waterjet Theory and New Technology Wuhan UniversityWuhan430072China School of Earth Sciences and Engineering Hohai UniversityNanjing210098China State Key Laboratory of Coastal and Offshore Engineering Dalian University of TechnologyDalian116024China

Thermally-induced changes in the fracture properties of geological reservoir rocks can influence their stability,transport characteristics,and performance related to various deep subsurface energy projects.The modified maximum tangential stress(MMTS)criterion is a classical theory for predicting the fracture instability of rocks.However,there is a lack of research on the accuracy of MMTS theory when rocks are subjected to different temperatures.In this study,mechanical theoretical analysis and failure and fracture mechanics experiments of granite under the influence of temperatures ranging from 20℃to 600℃are carried out.The results showed that the theoretical estimated value of MMTS differs significantly from the experimental data at 20℃-600℃.The Keff/KIC ratio is less than the experimental test value due to the critical crack growth radius(rc)estimated by the conventional method being larger than the critical crack growth radius(rce)derived from the experimental data.Varied temperatures affect the fracture process zone size of fine-grained,compact granite,and the MMTS theoretical estimation results.Therefore,it is essential to modify the critical crack growth radius for MMTS theory to accurately predict the fracture characteristics of thermally damaged rocks.In addition,the variation of the rock’s me-chanical properties with temperature and its causes are obtained.Between 20℃and 600℃,the mode-Ⅰ,mode-Ⅱ,and mixed-mode(a-30℃and 45℃)fracture toughness and Brazilian splitting strength of the granite decrease by 80%and 73%,respectively.When the rock is heated above 400℃,its deterioration is mainly caused by a widening of its original cracks.

关键词： Underground geotechnical engineering Hot dry rock(HDR) Geothermal temperature Fracture behavior

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