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DSAS:A new macromolecular substructure solution program based on the modified phase-retrieval algorithm

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Chinese Physics B 2024年第5期33卷 125-132页

作者：付兴科谭振希耿直刘茜丁玮 Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijing 100190China Beijing Yunlu Technology Co. Ltd.Beijing 100161China Beijing Synchrotron Radiation Facility Institute of High Energy PhysicsChinese Academy of SciencesBeijing 100049China School of Physical Sciences University of Chinese Academy of SciencesBeijing 100049China Songshan Lake Materials Laboratory Dongguan 523808China

Considering the pivotal role of single-wavelength anomalous diffraction(SAD) in macromolecular crystallography,our objective was to introduce DSAS,a novel program designed for efficient anomalous scattering substructure *** stands out with its core components:a modified phase-retrieval algorithm and automated parameter *** software boasts an intuitive graphical user interface(GUI),facilitating seamless input of essential data and real-time *** testing on DSAS has involved diverse datasets,encompassing proteins,nucleic acids,and various anomalous scatters such as sulfur(S),selenium(Se),metals,and *** results confirm DSAS’s exceptional performance in accurately determining heavy atom positions,making it a highly effective tool in the field.

关键词： DSAS single-wavelength anomalous diffraction automated parameters settings phase-retrieval algorithm substructure determination

Potential evaluation of saline aquifers for the geological storage of carbon dioxide: A case study of saline aquifers in the Qian-5 member in northeastern Ordos Basin

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China Geology 2024年第1期7卷 12-25页

作者： Yan Li Peng Li Hong-jun Qu Gui-wen Wang Xiao-han Sun Chang Ma Tian-xing Yao Guoneng Jinjie Energy Co. Ltd.Shenmu 719319China Department of Geology Northwest UniversityXi’an 710069China Carbon Neutrality College(Yulin) Northwest UniversityXi’an 710069China National&Local Joint Engineering Research Center of Carbon Capture and Storage Technology Xi’an 710069China

The well-developed coal electricity generation and coal chemical industries have led to huge carbon dioxide(CO_(2))emissions in the northeastern Ordos *** geological storage of CO_(2) in saline aquifers is an effective backup way to achieve carbon *** this case,the potential of saline aquifers for CO_(2) storage serves as a critical basis for subsequent geological storage *** study calculated the technical control capacities of CO_(2) of the saline aquifers in the fifth member of the Shiqianfeng Formation(the Qian-5 member)based on the statistical analysis of the logging and the drilling and core data from more than 200 wells in the northeastern Ordos Basin,as well as the sedimentary facies,formation lithology,and saline aquifer development patterns of the Qian-5 *** results show that(1)the reservoirs of saline aquifers in the Qian-5 member,which comprise distributary channel sand bodies of deltaic plains,feature low porosities and permeabilities;(2)The study area hosts three NNE-directed saline aquifer zones,where saline aquifers generally have a single-layer thickness of 3‒8 m and a cumulative thickness of 8‒24 m;(3)The saline aquifers of the Qian-5 member have a total technical control capacity of CO_(2) of 119.25×10^(6) *** the largest scale and the highest technical control capacity(accounting for 61%of the total technical control capacity),the Jinjie-Yulin saline aquifer zone is an important prospect area for the geological storage of CO_(2) in the saline aquifers of the Qian-5 member in the study area.

关键词： Carbon burial Carbon neutral CO_(2) storage in saline aquifer Distributary channel sand body Potential evaluation Technical control capacity CO_(2)geological storage engineering Ordos Basin

Study on preparation,characterization and application of mixed-colorants thermochromic microcapsules

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Particuology 2024年第5期88卷 89-97页

作者： Lan Zhou Jingpeng Ye Qinze Cai Guojin Liu Mehran Dadgar Guocheng Zhu Guoqing Zhang College of Textile Science and Engineering (International Institute of Silk) Zhejiang Sci-Tech UniversityHangzhou310018China School of Materials Science& Engineering Zhejiang Sci-Tech UniversityHangzhou310018China Department of Textile University of NeyshaburAdib BoulevardKhorasan Razavi ProvinceIran Zhejiang Charming Dyeing and Finishing Co. LtdJiaxing314500China Zhejiang Provincial Innovation Center of Advanced Textile Technology Shaoxing312000China

In order to expand the color-change range and make the discoloration temperature suitable for the daily textiles,a new formulation of mixed-colorants thermochromic core material is designed,in which crystal violet lactone(CVL)is the basic color former,bisphenol A(BPA)is the developer,especially the solvent-based dye and dodecyl dedecanoate are used as the extended dye and the solvent,*** electron microscope(SEM),differential scanning calorimeter(DSC)and thermogravimetric analyzer(TGA)were applied to study the morphology,encapsulation rate,non-isothermal crystallization behavior and thermal stability of the mixed-colorant thermochromic microcapsules(MCTMs)prepared by in-situ *** results show that MCTMs have good sphericity,uniform particle size,good thermal stability and the encapsulation rate can reach 86.73%.Under the non-isothermal conditions,the encapsulation of formaldehyde-melamine resin wall material can slightly reduce the crystallization rate of the solvent,but does not affect the relative crystallinity,thermal properties and discoloration sensitivity of the core *** the variety of ambient temperatures in the range of 20–35℃,the printed cotton fabrics with MCTMs could change color reversibly between different tones with good reliability and durability,and exhibit more gorgeous colors than the common thermochromic materials.

关键词： Thermochromic microcapsule Color-change range Phase-change material Crystallization behavior

Structural and chemical transformations of CuZn alloy nanoparticles under reactive redox atmospheres:An in situ TEM study

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Nano Research 2024年第7期17卷 6265-6273页

作者： Shengnan Yue Qian Li Chaobin Zeng Alexander Klyushin Ramzi Farra Marc-Georg Willinger Xing Huang College of Chemistry Fuzhou UniversityFuzhou 350108China Qingyuan Innovation Laboratory Quanzhou 362801China Hitachi High-Tech Scientific Solutions(Beijing)Co. Ltd.Beijing 100015China MAX IV Laboratory Lund UniversityBox 11822100 LundSweden Department of Inorganic Chemistry Fritz-Haber Institute of Max Planck SocietyBerlin 14195Germany Department of Chemistry Technical University of MunichGarching 85748Germany

Alloying metals to form intermetallics has been proven effective in tuning the chemical properties of metal-based ***,intermetallic alloys can undergo structural and chemical transformations under reactive conditions,leading to changes in their catalytic *** and understanding these transformations are crucial for establishing relevant structureperformance relationships and for the rational design of alloy-based *** this work,we used CuZn alloy nanoparticles(NPs)as a model material system and employed in situ transmission electron microscopy(TEM)to investigate the structural and chemical changes of CuZn NPs under H_(2),O_(2)and their *** results show how CuZn NPs undergo sequential transformations in the gas mixture at elevated temperatures,starting with gradual leaching and segregation of Zn,followed by oxidation at the NP *** remaining copper at the core of particles can then engage in dynamic behavior,eventually freeing itself from the zinc oxide *** structural dynamics arises from an oscillatory phase transition between Cu and Cu_(2)O and is correlated with the catalytic water formation,as confirmed by in situ mass spectrometry(MS).Under pure H_(2)or O_(2)atmosphere,we observe different structural evolution pathways and final chemical states of CuZn NPs compared to those in the gas *** results clearly demonstrate that the chemical state of alloy NPs can vary considerably under reactive redox atmospheres,particularly for those containing elements with distinct redox properties,necessitating the use of in situ or detailed ex situ characterizations to gain relevant insights into the states of intermetallic alloy-based catalysts and structure-activity relationships.

关键词： In situ transmission electron microscopy(TEM) CuZn alloy structural and chemical transformations redox atmosphere

Characteristics and stability of oxide+carbonitride in H13 steel at 1250℃

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Journal of Iron and Steel Research(International) 2024年第1期31卷 134-142页

作者： Xiao-lin Sun Han-jie Guo Jing Guo Fei Wang Dong Xu Gao-yang Song Shuai Wang School of Materials Science and Engineering Hebei University of EngineeringHandan056038HebeiChina School of Metallurgical and Ecological Engineering University of Science and Technology BeijingBeijing100083China High Temperature Materials Research Institute Central Iron and Steel Research Institute Co.Ltd.Beijing100081China Technology Innovation Center for High Quality Cold Heading Steel of Hebei Province Hebei University of EngineeringHandan056038HebeiChina

The morphology,size,quantity,and composition of complex oxide+carbonitride in H13 steel held at 1250℃for 5,10,and 15 h were *** results show that the ratio and number of complex carbonitrides with cores in H13 steel are gradually increased when holding at 1250℃compared with those in the original H13 steel,and the core size *** are one or more oxide cores in(Ti_(x),V_(1-x))(Cy,N_(1-y)),including xCaO·zAl_(2)O_(3),xCaO·yMgO·zAl_(2)O_(3),and CaO after holding at 1250℃,in addition to MgO·Al_(2)O_(3)and Al_(2)O_(3)in the original *** equilibrium temperature for(Ti_(x),V_(1-x))(Cy,N_(1-y))precipitation at the solidification front and decomposition in the solid state was theoretically analyzed,which was affected by the x value and the product of Ti and N contents in H13 ***,the composition of(Ti_(x),V_(1-x))(Cy,N_(1-y))is influenced by the oxide *** is convinced that(Ti_(x),V_(1-x))(Cy,N_(1-y))with oxide cores has a higher stability,especially for oxides with a high Al_(2)O_(3)*** treatment at high temperature facilitates a more reasonable analysis of oxide+carbonitride,and the generation mechanism of oxide+carbonitride was discussed.

关键词： Complex carbonitride Decomposition Oxide core Characteristic Stability

Analysis of multiple-faults of high-voltage circuit breakers based on non-negative matrix decomposition

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Global Energy Interconnection 2024年第2期7卷 179-189页

作者： Yongrong Zhou Zhaoxing Ma Hao Chen Ruihua Wang State Key Laboratory of Technology and Equipment for Defense against Power System Operational Risks Nanjing 211106P.R.China Nari Group Co. Ltd.Nanjing 211106P.R.China Qingdao University of Technology School of Information and Control EngineeringQingdao 266520P.R.China State Grid Nanjing Power Supply Company Nanjing 211000P.R.China

High-voltage circuit breakers are the core equipment in power networks,and to a certain extent,are related to the safe and reliable operation of power ***,their core components are prone to mechanical *** study proposes a component separation method to detect multiple mechanical faults in circuit breakers that can achieve online real-time ***,a model and strategy are presented for obtaining mechanical voiceprint signals from circuit ***,the component separation method was used to decompose the voiceprint signals of multiple faults into individual component *** on this,the recognition of the features of a single-fault voiceprint signal can be ***,multiple faults in high-voltage circuit breakers were identified through an experimental simulation and verification of the circuit breaker voiceprint signals collected from the substation *** research results indicate that the proposed method exhibits excellent performance for multiple mechanical faults,such as spring structures and loose internal components of circuit *** addition,it provides a reference method for the real-time online monitoring of high-voltage circuit breakers.

关键词： High voltage circuit breaker Signal separation Monitor Multiple faults Power system

An Experimental Study on the Effect of a Nanofluid on Oil-Water Relative Permeability

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Fluid Dynamics & Materials Processing 2024年第6期20卷 1265-1277页

作者： Hui Tian Dandan Zhao Yannan Wu Xingyu Yi Jun Ma Xiang Zhou Baikouquan Oil Production Plant PetroChina Xinjiang Oilfield CompanyKaramay834000China Research Institute of Petroleum Exploration Development PetroChina Liaohe OilfieldPanjin124010China Petroleum Engineering School Southwest Petroleum UniversityChengdu610500China Oil and Gas Development Haosheng Xincheng Energy TechnologyLtd.of SicuanChengdu610213China

The low porosity and low permeability of tight oil reservoirs call for improvements in the current technologies for oil *** chemical solutions with large molecular size cannot effectively flow through the nanopores of the *** this study,the feasibility of Nanofluids has been investigated using a high pressure high temperature core-holder and nuclear magnetic resonance(NMR).The results of the experiments indicate that the specified Nanofluids can enhance the tight oil recovery *** water and oil relative permeability curve shifts to the high water saturation side after Nanofluid flooding,thereby demonstrating an increase in the water wettability of the *** the Nanofluid flooding process the oil recovery was enhanced by 15.1%,compared to waterflooding *** T2 spectra using the NMR show that after Nanofluid flooding,a 7.18%increment in oil recovery factor was gained in the small pores,a 4.9%increase in the middle pores,and a 0.29%increase in the large *** results confirm that the Nanofluids can improve the flow state in micro-sized pores inside the core and increase the ultimate oil recovery factor.

关键词： Tight oil reservoir nanofluid relative permeability nuclear magnetic resonance T2 spectrum

Origin of the Dashuigou independent tellurium deposit at Qinghai–Xizang Plateau: constraints from the light stable isotopes C, O, and H

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Acta Geochimica 2024年第2期43卷 385-398页

作者： Jianzhao Yin Yuhong Chao Haoyu Yin Hongyun Shi Shoupu Xiang Wuhan Institute of Technology Wuhan 430074China College of Earth Sciences Jilin UniversityChangchun 130061China Ganzhongnan Institute of Geology and Mineral Exploration Nanchang 330002China Guinea Westfi eld Mining Company-Sarlu Jinzhong 031300China Orient Resources ltd. RichmondB.C.V7E 1M8Canada Silvercorp Metals Inc. Beijing 100027China

By studying the light isotopic compositions of carbon,oxygen,and hydrogen,combined with previous research results on the ore-forming source of the deposit,the authors try to uncover its metallogenic *** δ^(18)O and δ^(13)C isotope signatures of dolomite samples vary between 10.2 and 13.0‰,and between−7.2 and−5.2‰,respectively,implying that the carbon derives from the upper mantle.δD and δ^(18) O of quartz,biotite,and muscovite from diff erent ore veins of the deposit vary between−82 and−59‰,and between 11.6 and 12.4‰,respectively,implying that the metallogenic solutions are mainly *** to the relevant research results of many isotope geologists,the fractionation degree of hydrogen isotopes increases as the depth to the Earth’s core increases,and the more diff erentiated the hydrogen isotopes are,the lower their values will *** other words,mantle-derived solutions can have extremely low hydrogen isotope *** means that the δD‰ value−134 of the pyrrhotite sample numbered SD-34 in this article may indicate mantle-derived oreforming fl uid of the *** formation of the Dashuigou tellurium deposit occurred between 91.71 and 80.19 Ma.

关键词： Carbon oxygen and hydrogen isotopes Origin Independent tellurium deposit The Qinghai–Xizang Plateau

Experimental study of core MHD behavior and a novel algorithm for rational surface detection based on profile reflectometry in EAST

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Plasma Science and Technology 2024年第3期26卷 66-75页

作者：叶凯萱周振张涛马九阳王嵎民李恭顺耿康宁吴茗甫文斐黄佳张洋邵林明杨书琪钟富彬高善露喻琳周子强向皓明韩翔张寿彪李国强高翔 the EAST Team Institute of Plasma Physics Hefei Institutes of Physical ScienceChinese Academy of SciencesHefei 230031People's Republic of China University of Science and Technology of China Hefei 230026People's Republic of China Hebei Key Laboratory of Compact Fusion Langfang 065001Peoples Republic of China ENN Science and Technology Development Co. Ltd.Langfang 065001Peoples Republic of China Advanced Energy Research Center Shenzhen UniversityShenzhen 518060People's Republic of China

Microwave reflectometry is a powerful diagnostic that can measure the density profile and localized turbulence with high spatial and temporal resolution and will be used in ITER,so understanding the influence of plasma perturbations on the reflect signal is *** characteristics of the reflect signal from profile reflectometry,the time-of-flight(TOF)signal associated with the MHD instabilities,are investigated in *** a 1D full-wave simulation code by the Finite-DifferenceTime-Domain(FDTD)method,it is well validated that the local density flattening could induce the discontinuity of the simulated TOF signal and an obvious change of reflect *** TOF signals under different types of MHD instabilities(sawtooth,sawtooth precursors and tearing mode)are studied in detail and show agreement with the *** new improved algorithms for detecting and localizing the radial positions of the low-order rational surface,the cross-correlation and gradient threshold(CGT)method and the 2D convolutional neural network approach(CNN)are presented for the first *** is concluded that TOF signal analysis from profile reflectometry can provide a straightforward and localized measurement of the plasma perturbation from the edge to the core simultaneously and may be a complement or correction to the q-profile control,which will be beneficial for the advanced tokamak operation.

关键词： MHD instabilities profile reflectometry rational surface detection convolutional neural network(CNN) EAST tokamak