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Automated regression test method for scientific computing libraries:Illustration with SPHinXsys

Journal of Hydrodynamics 2024年第3期36卷 466-478页

作者： Bo zhang Chi zhang Xiangyu Hu TUM School of Engineering and Design Technical University of MunichMunichGermany

Scientific computing libraries,whether in-house or open-source,have witnessed enormous progress in both engineering and scientific ***,it is important to ensure that modifications to the source code,prompted by bug fixing or new feature development,do not compromise the accuracy and functionality that have been already validated and *** paper introduces a method for establishing and implementing an automatic regression test environment,using the open-source multi-physics library SPHinXsys as an illustrative ***,a reference database for each benchmark test is generated from observed data across multiple *** comprehensive database encapsulates the maximum variation range of metrics for different strategies,including the time-averaged,ensemble-averaged,and dynamic time warping *** accounts for uncertainties arising from parallel computing,particle relaxation,physical instabilities,and ***,new results obtained after source code modifications undergo testing based on a curve-similarity comparison against the reference *** the source code is updated,the regression test is automatically executed for all test cases,providing a comprehensive assessment of the validity of the current *** regression test environment has been successfully implemented in all dynamic test cases within SPHinXsys,including fluid dynamics,solid mechanics,fluid-structure interaction,thermal and mass diffusion,reaction-diffusion,and their multi-physics couplings,and demonstrates robust capabilities in testing different *** is noted that while the current test environment is built and implemented for a particular scientific computing library,its underlying principles are generic and can be easily adapted for use with other libraries,achieving equal effectiveness.

关键词： Scientific computing open-source library verification and validation regression test automatic test environment curve similarity comparison smoothed particle hydrodynamics

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Anion-hosting cathodes for current and late-stage dual-ion batteries

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Science China Chemistry 2024年第5期67卷 1485-1509页

作者： Miao zhang Wenyong zhang Fan zhang Chun-Sing Lee Yongbing Tang School of Chemistry and Materials Science Guangdong University of EducationGuangzhou 510303China Advanced Energy Storage Technology Research Center Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen 518055China Center of Super-Diamond and Advanced Film(COSDAF) City University of Hong KongKowloon 999077China

Anion-hosting cathodes capable of reversibly storing large-size anions play a leading role in dual-ion batteries(DIBs). The purpose of the present review is to summarize the most promising anion-hosting cathodes for current and late-stage DIBs. This review first summarizes the developments in conventional graphite cathodes, especially the latest advances in the graphiterelated research. Next, organic cathodes for the anion storage are discussed, including aromatic amine polymers, heterocyclic polymers, bipolar compounds, and all-carbon-unsaturated compounds. Then, the review focuses on the conversion-type cathodes with high theoretical specific capacities. Finally, the future research directions of the cathodes of DIBs are proposed.

关键词： dual-ion batteries organic cathodes graphite cathodes conversion-type cathodes

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纳米磁性微球对人血浆抗体的特异性分离过程

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材料导报 2011年第16期25卷 12-15页

作者：王胜男张莹雪林志勇钱浩华侨大学材料科学与工程学院厦门361021 华侨大学信息科学与工程学院厦门361021

采用细乳液聚合法制备了嗜硫磁性纳米微球,磁球粒径较小,具有灵敏的磁响应性。经嗜硫性配基(2-巯基噻唑啉)修饰后,在pH=4.0的低浓度柠檬酸缓冲液中可特异性吸附免疫球蛋白G,并实现了在较低盐浓度下被吸附抗体的有效脱附,在吸附过程中表... 详细信息

采用细乳液聚合法制备了嗜硫磁性纳米微球,磁球粒径较小,具有灵敏的磁响应性。经嗜硫性配基(2-巯基噻唑啉)修饰后,在pH=4.0的低浓度柠檬酸缓冲液中可特异性吸附免疫球蛋白G,并实现了在较低盐浓度下被吸附抗体的有效脱附,在吸附过程中表现出明显的单分子层吸附过程。在分离过程中几乎不损伤抗体的生物活性,所分离抗体的生物活性高于99%。磁性微球的平衡吸附量为53.04mg/g,相比于微米级磁性微球的平衡吸附量(3.1mg/g),提高了17倍。

关键词：细乳液聚合嗜硫纳米微球 2-巯基噻唑啉免疫球蛋白G

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Confinement of ionomer for electrocatalytic CO2 reduction reaction via efficient mass transfer pathways

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National Science Review 2024年第2期11卷 168-176页

作者： Xiaowei Du Peng zhang Gong zhang Hui Gao Lili zhang Mengmeng zhang Tuo Wang Jinlong Gong School of Chemical Engineering and Technology Key Laboratory for Green Chemical Technology of the Ministry of Education Tianjin University Collaborative Innovation Center of Chemical Science and Engineering(Tianjin) National Industry-Education Platform of Energy Storage Tianjin University Joint School of the National University of Singapore and Tianjin University International Campus of Tianjin University Haihe Laboratory of Sustainable Chemical Transformations

Gas diffusion electrodes（GDEs） mediate the transport of reactants, products and electrons for the electrocatalytic CO2reduction reaction（CO2RR） in membrane electrode assemblies. The random distribution of ionomer, added by the traditional physical mixing method, in the catalyst layer of GDEs affects the transport of ions and CO2. Such a phenomenon results in elevated cell voltage and decaying selectivity at high current densities. This paper describes a pre-confinement method to construct GDEs with homogeneously distributed ionomer, which enhances mass transfer locally at the active centers. The optimized GDE exhibited comparatively low cell voltages and high CO Faradaic efficiencies（FE > 90%） at a wide range of current densities. It can also operate stably for over 220 h with the cell voltage staying almost unchanged. This good performance can be preserved even with diluted CO2feeds, which is essential for pursuing a high single-pass conversion rate. This study provides a new approach to building efficient mass transfer pathways for ions and reactants in GDEs to promote the electrocatalytic CO2RR for practical applications.

关键词： CO2 electroreduction gas diffusion electrode mass transfer ionomer Ag catalyst

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Possibilities for the synthesis of superheavy element Z=121 in fusion reactions

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Nuclear Science and Techniques 2024年第6期35卷 90-100页

作者： Ming-Hao zhang Yu-Hai zhang Ying Zou Xiu-Xiu Yang Gen zhang Feng-Shou zhang The Key Laboratory of Beam Technology of Ministry of Education College of Nuclear Science and TechnologyBeijing Normal UniversityBeijing 100875China Institute of Radiation Technology Beijing Academy of Science and TechnologyBeijing 100875China School of Physical Science and Technology Guangxi UniversityNanning 530004China National Laboratory of Heavy Ion Accelerator of Lanzhou Center of Theoretical Nuclear PhysicsLanzhou 730000China

Based on the dinuclear system model,the calculated evaporation residue cross sections matched well with the current experimental *** synthesis of superheavy elements Z=121 was systematically studied through combinations of stable projectiles with Z=21-30 and targets with half-lives exceeding 50 *** influence of mass asymmetry and isotopic dependence on the projectile and target nuclei was investigated in *** reactions^(254)Es(^(46)Ti,3n)^(297)121 and^(252)Es(^(46)Ti,3n)^(295)121 were found to be experimentally feasible for synthesizing superheavy element Z=121,with maximal evaporation residue cross sections of 6.619 and 4.123 fb at 219.9 and 223.9 MeV,respectively.

关键词： Superheavy nuclei Dinuclear system model Fusion reaction Evaporation residue cross section

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Degradable magnesium alloy suture promotes fibrocartilaginous interface regeneration in a rat rotator cuff transosseous repair model

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Journal of Magnesium and Alloys 2024年第1期12卷 384-393页

作者： Baoxiang zhang Wen zhang Fei zhang Chao Ning Mingyang An Ke Yang Lili Tan Qiang zhang Department of Sports Medicine Chinese PLA General HospitalBeijing 100853China Shi-changxu Innovation Center for Advanced Materials Institute of Metal ResearchChinese Academy of SciencesShenyang 110016China School of Materials Science and Engineering University of Science and Technology of ChinaShenyang 110016China Medical School of PLA Beijing 100853China Institute of Orthopedics Chinese PLA General HospitalBeijing Key Lab of Regenerative Medicine in OrthopedicsKey Lab of Musculoskeletal Trauma&War Injuries of Chinese PLABeijing 100853China

Despite transosseous rotator cuff tear repair using sutures is widely accepted for tendon-bone fixation,the fibrocartilaginous enthesis regeneration is still hardly achieved with the traditional *** the present work,degradable magnesium(Mg)alloy wire was applied to suture supraspinatus tendon in a rat acute rotator cuff tear model with Vicryl Plus 4±0 absorbable suture as *** shoulder joint humerus-supraspinatus tendon complex specimens were retrieved at 4,8,and 12 weeks after *** Mg alloy suture groups showed better biomechanical properties in terms of ultimate load to *** observation showed that hyperplastic response of the scar tissue at the tendon-bone interface is progressively alleviated over time in the both Mg alloy suture and Vicryl suture *** the histological analysis,for Mg alloy suture groups,chondrocytes appear to proliferate at 4 weeks postoperatively,and the tendon-bone interface showed an orderly structural transition zone at 8 weeks *** collagenous fiber tended to be aligned and the tendon-bone interlocking structures apparently formed,where transitional structure from unmineralized fibrocartilage to mineralized fibrocartilage was closer to the native fibrocartilaginous *** vivo degradation of the magnesium alloy wire was completed within 12 *** results indicated that Mg alloy wire was promising as degradable suture with the potential to promotes fibrocartilaginous interface regeneration in rotator cuff repair.

关键词： Rotator cuff repair Mg alloy wire Tendon-bone healing Fibrocartilaginous interface

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Road map for, and technical challenges of, carbon-nanotube integrated circuit technology

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National Science Review 2024年第3期11卷 14-16页

作者： Jia Si Panpan zhang Zhiyong zhang Key Laboratory for the Physics and Chemistry of Nanodevices and Center for Carbon-based Electronics School of Electronics Peking University State Key Laboratory of Information Photonics and Optical Communications Beijing University of Posts and Telecommunications

The past decade has witnessed an explosion of research on carbon-nanotube(CNT) electronics due to their outstanding properties, including an ultrathin body, a high carrier mobility and a high saturation velocity.

关键词： TRANSISTORS

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Influence of pressure disturbance wave on dynamic response characteristics of liquid film seal for multiphase pump

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Petroleum Science 2024年第3期21卷 2048-2065页

作者： Qing-Ping Li Jin-Ya zhang Jia-Xiang zhang Yong-Xue zhang CNOOC Research Institute Company Limited Beijing100028China State Key Laboratory of Natural Gas Hydrate Beijing100028China College of Mechanical and Transportation Engineering China University of PetroleumBeijing2249China

Slug flow or high GVF(Gas Volume Fraction)conditions can cause pressure disturbance waves and alternating loads at the boundary of mechanical seals for multiphase pumps,endangering the safety of multiphase pump *** mechanical seal model is simplified by using periodic boundary conditions and numerical calculations are carried out based on the Zwart-Gerber-Belamri cavitation ***(User Define Function)programs such as structural dynamics equations,alternating load equations,and pressure disturbance equations are embedded in numerical calculations,and the dynamic response characteristics of mechanical seal are studied using layered dynamic mesh *** results show that when the pressure disturbance occurs at the inlet,as the amplitude and period of the disturbance increase,the film thickness gradually *** the fundamental reason for the hysteresis of the film thickness change is that the pressure in the high-pressure area cannot be restored in a timely *** maximum value of leakage and the minimum value of axial velocity are independent of the disturbance period and determined by the disturbance *** mutual interference between enhanced waves does not have a significant impact on the film thickness,while the front wave in the attenuated wave has a promoting effect on the subsequent film thickness changes,and the fluctuation of the liquid film cavitation rate and axial velocity under the attenuated wave condition deviates from the initial *** with pressure disturbance conditions,alternating load conditions have a more significant impact on film thickness and *** actual operation,it is necessary to avoid alternating load conditions in multiphase pump mechanical seals.

关键词： Multiphase pump Liquid film seal Pressure disturbance wave Dynamic response characteristics

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Self-dispersed molybdenum disulfide quantum dot/graphene crumpled ball as efficient high temperature lubricant additive

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Friction 2024年第8期12卷 1771-1784页

作者： Guiru DU Yujuan zhang Shuguang FAN Ningning SONG Shengmao zhang Pingyu zhang Engineering Research Center for Nanomaterials Henan UniversityKaifeng 475004China

Inorganic nanoparticles have been proved as powerful lubricant additives at elevated ***,the tribological properties are inevitably impaired due to poor dispersion and insufficient high temperature resistance of organic matter modified ***,we prepare a self-dispersed molybdenum disulfide quantum dot/graphene crumpled ball(MGCB)comprising molybdenum disulfide quantum dot uniformly interspersed on the wrinkled graphene *** crumpled ball composite possesses excellent dispersity in polyalkylene glycol base oil without depending on surface *** with the conventional phosphate esters lubricant,our results indicate MGCB could vastly improve the lubrication performance of polyalkylene glycol with an extremely low concentration(0.05 wt%)at elevated temperature(150°C),showing a friction reduction of 47%and a wear reduction of 30%compared with the conventional phosphate esters lubricant(tricresyl phosphate,TCP).This is because crumpled ball potentiates synergistic lubrication effect within the boundary ***,we envision our designed self-dispersed MGCB has significant potential in tribological application at elevated temperature.

关键词： self-dispersed crumpled ball graphene molybdenum disulfide quantum dot high temperature tribological properties

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Solid Bronsted acidity boosts adsorption reactivity of nano-adsorbent for water decontamination

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Frontiers of Environmental Science & Engineering 2024年第7期18卷 23-34页

作者： Sikai Cheng Zhixian Li Kaisheng zhang Qingrui zhang Xiaolin zhang Bingcai Pan State Key Laboratory of Pollution Control and Resource Reuse School of the EnvironmentNanjing UniversityNanjing 210023China Environmental Materials and Pollution Control Laboratory Institute of Solid State PhysicsHFIPSChinese Academy of SciencesHefei 230031China State Key Laboratory of Metastable Materials Science and Technology Yanshan UniversityQinhuangdao 066004China Hebei Key Laboratory of Heavy Metal Deep-remediation in Water and Resource Reused Qinhuangdao 066004China Research Center for Environmental Nanotechnology(ReCENT) Nanjing UniversityNanjing 210023China

Despite the development of various Lewis acidic nano-adsorbents for fluoride removal through innersphere coordination,strong competition for hydroxyl ions still hinders efficient water *** addition,the critical issue of polysilicate scaling that results from the ubiquitous silicates must be *** tackle these issues,an alternative approach to enhancing adsorption reactivity by modifying nano-adsorbents with dual Lewis and Bronsted acidity is *** feasibility of this approach is demonstrated by growing zirconium phosphate(ZrP)inside a gel-type anion exchanger,N201,to produce nanocomposite ZrP@N201,in which the confined ZrP contained an otherwise metastable amorphous phase with Lewis acidic Zr^(4+) sites and Bronsted acidic monohydrogen phosphate groups(-O_(3)POH).Compared with the Lewis acidic nano-zirconium oxide analog(HZ0@N201),ZrP@N201 exhibited a greatly improved adsorption capacity(117.9 vs.52.3 mg/g-Zr)and mass transfer rate(3.56×10^(-6) vs.4.55×10^(-7) cm/s),while bulk ZrP produced a thermodynamically stableα-phase with Bronsted acidity that exhibited negligible adsorption capability toward *** enhanced defluoridation activity of ZrP@N201 is attributed to Bronsted acidity and the increased outer electron density of ZA+sites,as corroborated using XPS and solid-state NMR ***,Bronsted acidity strengthens the resistance of ZrP@N201 to silicate,allowing its full regeneration during cyclic *** tests demonstrated 3-10 times the amount of clean water from(waste)for ZrP@N201 as compared to both HZO@N201 and the widely used activated aluminum *** study highlights the potential of developing nano-adsorbents with dual acidities for various environmental remediation applications.

关键词： Nanocomposite Selective adsorption Fluoride removal Dual Lewis and Bronsted acidity Regeneration

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