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Properties of radiation defects and threshold energy of displacement in zirconium hydride obtained by new deep-learning potential

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Chinese Physics B 2024年第7期33卷 456-465页

作者：王玺唐孟蒋明璇陈阳春刘智骁邓辉球 School of Physics and Electronics Hunan UniversityChangsha 410082China College of Materials Science and Engineering Hunan UniversityChangsha 410082China

Zirconium hydride(ZrH_(2)) is an ideal neutron moderator material. However, radiation effect significantly changes its properties, which affect its behavior and the lifespan of the reactor. The threshold energy of displacement is an important quantity of the number of radiation defects produced, which helps us to predict the evolution of radiation defects in ZrH_(2).Molecular dynamics(MD) and ab initio molecular dynamics(AIMD) are two main methods of calculating the threshold energy of displacement. The MD simulations with empirical potentials often cannot accurately depict the transitional states that lattice atoms must surpass to reach an interstitial state. Additionally, the AIMD method is unable to perform largescale calculation, which poses a computational challenge beyond the simulation range of density functional theory. Machine learning potentials are renowned for their high accuracy and efficiency, making them an increasingly preferred choice for molecular dynamics simulations. In this work, we develop an accurate potential energy model for the ZrH_(2) system by using the deep-potential(DP) method. The DP model has a high degree of agreement with first-principles calculations for the typical defect energy and mechanical properties of the ZrH_(2) system, including the basic bulk properties, formation energy of point defects, as well as diffusion behavior of hydrogen and zirconium. By integrating the DP model with Ziegler–Biersack–Littmark(ZBL) potential, we can predict the threshold energy of displacement of zirconium and hydrogen in ε-ZrH_(2).

关键词： zirconium hydride deep learning potential radiation defects molecular dynamics threshold energy of displacement

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Novel Synthesis of 2-Amino-3-ethoxycarbonyl Benzopyrans with Onium Salt as Soluble Support

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Chemical Research in Chinese Universities 2011年第3期27卷 435-440页

作者： ZHANG Li LU Cui-fen yang Gui-chun chen Zu-xing Ministry-of-Education Key Laboratory for the Synthesis and Application of Organic Functional Molecules. Faculty of Chemistry and Chemical Engineering Hubei University Wuhan 430062 P. R. China

Task specific onium salt has been presented as soluble support in the synthesis of benzopyrans in this paper. This method allows for results by far superior to those reported other soluble supports and allows for very... 详细信息

关键词： Onium salt Support Benzopyran

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Solid-conversion synthesis of three-dimensionally ordered mesoporous ZSM-5 catalysts for the methanol-to-propylene reaction

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FRONTIERS OF CHEMICAL SCIENCE AND ENGINEERING 2024年第8期18卷 93-0页

作者： chun, Weilong yang, chenbiao Wang, Xu yang, Xin chen, Huiyong Northwest Univ Sch Chem Engn Xian 710069 Peoples R China Northwest Univ Int Sci & Technol Cooperat Base Clean Utilizat Hyd Collaborat Innovat Ctr Dev Energy & Chem Ind North Chem Engn Res CtrMinist Educ Adv Use Technol Shan Xian 710069 Peoples R China

A facile synthesis of hierarchical ZSM-5 with the three-dimensionally ordered mesoporosity (3DOm ZSM-5) was achieved by solid conversion (SC) of SiO2 colloidal crystals to high-crystalline ZSM-5. The products of 3DZ5_S/C and 3DZ5_S, which were severally transformed from the carbon-padded SiO2 colloidal crystals and the initial SiO2 colloidal crystals, exhibited not only a similar ordered structure and acidity but also higher crystallinity and more balanced meso-/micropore combination in comparison with 3DZ5_C obtained by the conventional confined space crystallization approach. All three synthesized 3DZ5 catalysts showed improved methanol-to-propylene performance than the commercially microporous ZSM-5 (CZ5), embodied in five times longer lifetime, higher propylene selectivity and Spropylene/Sethylene ratio (P/E), and superior coke toleration with lower formation rate of coke (Rcoke). Moreover, the 3DZ5_S catalyst in situ converted from SiO2 colloidal crystals presented the highest selectivities of propylene (42.51%) and light olefins (74.6%) among all three 3DZ5 catalysts. The high efficiency in synthesis and in situ utilization of SiO2 colloidal crystals demonstrate the proposed SC strategy to be more efficiently and eco-friendly for the high-yield production of not only 3DOm ZSM-5 but also other types of hierarchical zeolites.

关键词： hierarchical zeolite three-dimensionally ordered mesoporosity ZSM-5 solid conversion methanol-to-propylene HIERARCHICAL ZSM-5 IMPRINTED ZEOLITES DIRECTED SYNTHESIS EXTERNAL SURFACE PERFORMANCE NANOSHEETS GROWTH MFI DIFFUSION H-ZSM-5

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Accuracy of left ventricular function from electrocardiographygated myocardial perfusion SPECT by MyoMetrix in Chinese

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Nuclear Science and Techniques 2017年第1期28卷 36-41页

作者： yang-chun chen Ruo-Zhu Dai Ke-Lian Zhang Yong-Da Dong Hui-Lin Zhuo Qing-Mu Wang Department of Nuclear Medicine Quanzhou No.1 Hospital Affiliated to Fujian Medical University Quanzhou 362000China Department of Cardiology Quanzhou No.1 Hospital Affiliated to Fujian Medical University Quanzhou 362000China Department of Ultrasound Quanzhou No.1 Hospital Affiliated to Fujian Medical University Quanzhou 362000China

This work was to determine threshold values for accurate measurements of left ventricular end-diastolic volume(EDV),end-systolic volume(ESV),and ejection fraction(EF) from electrocardiography-gated myocardial perfusion imaging(MPI) in Chinese,and these data were compared with those of echocardiography.A total of 110 patients with definite or suspected coronary artery disease were referred for both gated MPI and echocardiography within 1 *** EDV,ESV,and EF automatically measured by MyoMetrix and echocardiography were analyzed using Bland-Altman plot correlation and paired t *** results showed that these parameters quantified by MyoMetrix software were correlated,moderately to highly,with those on echocardiography(ρ,r ≥0.75,P<0.01).However,the EF was not significantly correlated,with post-exercise MPI ESV of <15 mL or resting MPI ESV of <20 *** or above this ESV value,EF was underestimated by MyoMetrix(t≥ 4.60,P<0.01).In a word,a small ESV was underestimated by MyoMetrix,which could lead to EF *** the contrary,a normal or large ESV was overestimated by MyoMetrix,which led to EF underestimation.

关键词： Myocardial perfusion imaging Left ventricular function Software

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Evaluation of tungsten interatomic potentials for radiation damage simulations

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Tungsten 2020年第1期2卷 3-14页

作者： Li‑Xia Liu Xiao‑chun Li yang‑chun chen Wang‑Yu Hu Guang‑Nan Luo Fei Gao Hui‑Qiu Deng College of Materials Science and Engineering Hunan UniversityChangsha 410082China Institute of Plasma Physics Chinese Academy of SciencesHefei 230031China School of Physics and Electronics Hunan UniversityChangsha 410082China Department of Nuclear Engineering and Radiological Sciences University of MichiganAnn ArborMI 48109USA

The structure and properties of materials under neutron irradiation are an important basis in future fusion *** the absence of fusion neutron sources for irradiation experiments,it is increasingly important and urgent to carry out neutron irradiation simulations on fusion reactor materials and then establish complete databases of defect properties and collisional cascades,where the first and foremost step is to select suitable interatomic potentials for atomistic-level *** this work,six typic interatomic potentials for tungsten(W)are evaluated and reviewed systematically for radiation damage *** relative lattice stability and elastic constants of bulk W are considered first with those potentials;then,the properties of point defects and defect clusters at interstitial sites and vacancies are obtained by molecular statics/dynam-ics *** formation energies of interstitial/vacancy clusters,1/2anddislocation loops in W and the threshold displacement energies along different directions are also *** addition,the extended defects are further investigated,such as free surfaces and the energy profiles of 1/2{110}and 1/2{112}stacking *** current results provide a reference for selecting W potentials to simulate the radiation damage.

关键词： Interatomic potential Tungsten Radiation defect Molecular dynamics

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Synthesis of a new aromatic diacid containing pyridine ring and related polybenzimidazole

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Chinese Chemical Letters 2010年第8期21卷 976-978页

作者： Tao Ma Yan Feng Li Shu Jiang Zhang Feng chun yang chen Liang Gong Jiu Jiang Zhao College of Chemistry and Chemical Engineering State Key Laboratory of Applied Organic Chemistry Institute of Biochemical Engineering & Environmental TechnologyLanzhou UniversityLanzhou 730000China

A new aromatic diacid monomer containing pyridine unit,4-phenyl-2,6-bis[4-（4-carboxyphenoxy） phenyl]pyridine 3,was successfully synthesized in three steps,starting from *** corresponding pyridine-containing polybenzimidazole was prepared via polycondensation of 3 with tetraaminodiphenyl ether（TADE） in poly（phosphoric acid）（PPA）.The resulting polybenzimidazole exhibits excellent solubility,good thermal stabilities and high thermal resistance.

关键词： Polybenzimidazoles Pyridine-containing diacid monomer Synthesis Thermal stabilities

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Mechanically driven assembly of biomimetic 2D-material microtextures with bioinspired multifunctionality

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Nano Research 2024年第2期17卷 663-678页

作者： yang Li Lin Jing Joshua M.Little Haochen yang Tsai-chun chung Po-Yen chen Department of Chemical and Biomolecular Engineering University of MarylandCollege ParkMD 20740USA Maryland Robotics Center University of MarylandCollege ParkMD 20742USA School of Materials Science and Engineering Nanyang Technological University50 Nanyang AvenueSingapore 639798Singapore

Nature provides a wealth of bio-inspiration for advanced material *** various nanomaterials into biomimetic microtextures with bioinspired functionalities has spurred increasing research interests and facilitated technological advances in various *** recent years,two-dimensional materials(2DMs)have emerged as important building block units in the biomimicry field due to their distinct chemical,physical,electrical,electrochemical,and catalytic *** this review article,various mechanically driven assembly approaches are summarized to fabricate various genealogies of biomimetic 2DM microtextures with bio-inspired ***,sequential deformation strategies are discussed to programmably construct higher dimensional 2DM microtextures,ranging from wrinkles/crumples(one-time deformation)to multiscale hierarchies(multiple deformations).Next,the current progress using higher dimensional 2DM microtextures to imitate different biological structures and/or induce bio-inspired multifunctionality is systematically *** showcases of bio-inspiration and biomimicry using different 2DM nanosheets are highlighted:(1)wrinkle patterns of an earthworm that spur the design of strain sensors with programmable working ranges and sensitivities,(2)wrinkle appearance of a Shar-Pei dog that motivates the fabrication of stretchable energy storage devices,(3)hierarchical scale textures of a desert lizard that inspire cation-induced gelation platforms for 2DM aerogels,and(4)wrinkle skin of an elephant that influences the development of 2DM protective skin for soft ***,challenges and future opportunities of adopting 2DM nanosheets to assemble biomimetic microstructures with synergistic functionalities are discussed.

关键词： two-dimensional(2D)materials mechanically driven assembly biomimetic microtextures functional nanocomposite bio-inspired multifunctionality

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Assembly of highly efficient aqueous light-harvesting system from sequence-defined peptoids for cytosolic microRNA detection

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Nano Research 2024年第2期17卷 788-796页

作者： yang Song Xiaoli Cai Mingming Wang Dan Du Yuehe Lin chun-Long chen Department of Mechanical and Materials Engineering Washington State UniversityPullmanWA 99164USA Division of Physical Sciences Pacific Northwest National LaboratoryRichlandWA 99352USA Department of Chemical Engineering University of WashingtonSeattleWA 98195USA

Precisely controlled spatial distributions of artificial light-harvesting systems in aqueous media are of significant importance for mimicking natural light-harvesting systems;however,they are often restrained by the solubility and the aggregation-caused quenching effect of the hydrophobic ***,we report one highly efficient artificial light-harvesting system based on peptoid nanotubes that mimic the hierarchical cylindrical structure of natural *** high crystallinity of these nanotubes enabled the organization of arrays of donor chromophores with precisely controlled spatial distributions,favoring an efficient Förster resonance energy transfer(FRET)process in aqueous *** FRET system exhibits an extremely high efficiency of 98.6%with a fluorescence quantum yield of 40%and an antenna effect of *** further demonstrated the use of this artificial light-harvesting system for quantifying miR-210 within cancer *** fluorescence intensity ratio of donor to acceptor is linearly related to the concentration of intercellular miR-210 in the range of 3.3–156 copies/*** high sensitivity in intracellular detection of miR-210 using this artificial light-harvesting system offers a great opportunity and pathways for biological imaging and detection,and for the further creation of microRNA(miRNA)toolbox for quantitative epigenetics and personalized medicine.

关键词： light-harvesting peptoid nanotube Förster resonance energy transfer intracellular RNA detection

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The influence of yttrium and manganese additions on the degradation and biocompatibility of magnesium-zinc-based alloys:In vitro and in vivo studies

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Journal of Magnesium and Alloys 2024年第2期12卷 608-624页

作者： Lei Shi yang Yan chun-sheng Shao Kun Yu Bo Zhang Liang-jian chen Third Xiangya Hospital Central South UniversityChangsha 410013China State Key Laboratory of Powder Metallurgy Central South UniversityChangsha 410083China School of Materials Science and Engineering Central South UniversityChangsha 410083China Department of Mechanical Engineering City University of Hong KongHong KongChina

The repair and regeneration of bone defects are highly challenging orthopedic ***,Mg-based implants have gained popularity due to their unique biodegradation and elastic modulus similar to that of human *** aim of our study is to develop a magnesium alloy with a controllable degradation that can closely match bone tissue to help injuries heal in vivo and avoid cytotoxicity caused by a sudden increase in ion *** this study,we prepared and modified Mg-3Zn,Mg-3Zn-1Y,and Mg-2Zn-1Mn by hot extrusion,and used Mg-2.5Y-2.5Nd was as a *** then investigated the effect of additions of Y and Mn on alloys'*** results show that Mn and Y can improve not only compression strength but also corrosion *** alloy Mg-2Zn-1Mn demonstrated good cytocompatibility in vitro,and for this reason we selected it for implantation in *** degraded Mg-2Zn-1Mn implanted a bone defect area did not cause obvious rejection and inflammatory reaction,and the degradation products left no signs of damage to the heart,liver,kidney,or ***,we find that Mg-2Zn-1Mn can promote an osteoinductive response in vivo and the formation of bone regeneration.

关键词： Magnesium alloy Biodegradation Biocompatibility Bone regeneration Bone defect repair

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Effects of different moxibustion durations on lumbar disk herniation:a clinical study

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Frontiers of Nursing 2024年第1期11卷 47-56页

作者： Bin chen Ting yang chun-Qin Zhu Department of Nursing Affiliated Hospital of Nanjing University of Chinese MedicineNanjingJiangsu 210004China

Objective:To explore the best duration of moxibustion on lumbar disk herniation(LDH).Methods:A total of 88 patients were randomly divided into control group and 15-min,30-min,and 45-min moxibustion *** control group was treated with conventional therapy,while the other 3 groups were intervened with different moxibustion *** back pain,dysfunction,lumbar function,and effective rates were evaluated before,in the first week and second week of ***:In low back pain,compared with the control group,the score of the 15-min group had no significant difference,but it was significantly lower in the 30-min and 45-min *** dysfunction and lumbar function,compared with the control group,the scores of the 15-min,30-min,and 45-min groups were significantly higher,and the scores of the 30-min and 45-min groups were significantly higher,but there was no significant difference between the 30-min and 45-min *** effective rates,there was no significant difference between the control group and 15-min group;the effective rates of the 30-min and 45-min groups were significantly higher than those of the control ***:Moxibustion has good therapeutic effect on LDH with specific moxibustion time.

关键词： duration of moxibustion lumbar disc herniation moxibustion

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