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Superatom-assembled boranes,carboranes,and low-dimensional boron nanomaterials based on aromatic icosahedral B_(12)and C_(2)B_(10)

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Nano Research 2024年第7期17卷 6734-6740页

作者： qiao-qiao Yan Yan-Fang Wei Qiang Chen Yue-wen Mu Si-Dian Li Institute of Molecular Science Shanxi UniversityTaiyuan 030006China

Using the experimentally known aromatic icosahedral superatoms I_(h)B_(12)H_(12)2−and D_(5d)1,12-C_(2)B_(10)H_(12)as building blocks and based on extensive density functional theory calculations,we predict herein a series of core–shell superpolyhedral boranes and carboranes in a bottom-up approach,including the high-symmetry Th B_(12)@B_(152)H_(72)2−(2),C2h C_(2)B_(10)@B_(152)H_(72)(3),D_(3d)B_(12)@B_(144)H_(66)(4),I_(h)B_(12)@C_(24)B_(12)0H_(72)2−(6),and D_(5d)C_(2)B_(10)@C_(24)B_(12)0H_(72)(7).More interestingly,the superatom-assembled linear D2h B_(36)H_(32)^(2−)(8),close-packed planar D_(3d)B_(84)H_(60)^(2−)(10),and nearly close-packed core−shell D_(3d)B_(12)@B144H_(6)6(4)can be extended periodically to form the one-dimensional(1D)α-rhombohedral borane nanowire B_(12)H_(10)(Pmmm)(9),two-dimensional(2D)α-rhombohedral monolayer borophane B_(12)H_(6)(P m1)(11),and the experimentally known three-dimensional(3D)α-rhombohedral boron(R m)(12)which can be viewed as an assembly of the monolayer B_(12)H_(6)(11)staggered in vertical direction,setting up a bottom-up strategy to form low-dimensional boron-based nanomaterials from their borane“seeds”via partial or complete *** bonding analyses indicate that the high stability of these nanostructures originates from the spherical aromaticity of their icosahedral B_(12)or C_(2)B_(10)structural units which possess the universal skeleton electronic configuration of 1S21P61D101F8 following the Wade’s n+1 *** infrared(IR)and Raman spectra of the most-concerned neutral B_(12)@B144H_(6)6(4)and C_(2)B_(10)@C_(24)B_(12)0H_(72)(7)are computationally simulated to facilitate their experimental characterizations.

关键词： superatom-assembling bottom-up approach density functional theory superpolyhedral boranes superpolyhedral carboranes borophanes

Study of inter-well interference in shale gas reservoirs by a robust production data analysis method based on deconvolution

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Petroleum Science 2024年第4期21卷 2502-2519页

作者： wen-Chao Liu Cheng-Cheng qiao Ping Wang wen-Song Huang Xiang-wen Kong Yu-Ping Sun He-Dong Sun Yue-Peng Jia School of Civil and Resource Engineering University of Science and Technology Beijing PetroChina Research Institute of Petroleum Exploration and Development

In order to overcome the defects that the analysis of multi-well typical curves of shale gas reservoirs is rarely applied to engineering, this study proposes a robust production data analysis method based on deconvolution, which is used for multi-well inter-well interference research. In this study, a multi-well conceptual trilinear seepage model for multi-stage fractured horizontal wells was established, and its Laplace solutions under two different outer boundary conditions were obtained. Then, an improved pressure deconvolution algorithm was used to normalize the scattered production data. Furthermore, the typical curve fitting was carried out using the production data and the seepage model solution. Finally,some reservoir parameters and fracturing parameters were interpreted, and the intensity of inter-well interference was compared. The effectiveness of the method was verified by analyzing the production dynamic data of six shale gas wells in Duvernay area. The results showed that the fitting effect of typical curves was greatly improved due to the mutual restriction between deconvolution calculation parameter debugging and seepage model parameter debugging. Besides, by using the morphological characteristics of the log-log typical curves and the time corresponding to the intersection point of the log-log typical curves of two models under different outer boundary conditions, the strength of the interference between wells on the same well platform was well judged. This work can provide a reference for the optimization of well spacing and hydraulic fracturing measures for shale gas wells.

关键词： Shale gas Inter-well interference Deconvolution Production data analysis Typical curves Multi-stage fractured horizontal well

Complete kinetic model for esterification reaction of lauric acid with glycerol to synthesize glycerol monolaurate

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Chinese Journal of Chemical Engineering 2024年第6期70卷 211-221页

作者： Han-qiao Hu Yue Zhang Ming Fan Yong Cai Guang-wen Chu Liang-Liang Zhang Research Center of the Ministry of Education for High Gravity Engineering and Technology Beijing University of Chemical TechnologyBeijing 100029China State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical TechnologyBeijing 100029China Petrochemical Research Institute China National Petroleum CorporationBeijing 102206China

Glycerol monolaurate(GML)is a widely used industrial chemical with excellent emulsification and antibacterial *** direct esterification of glycerol with lauric acid is the main method to synthesize *** this work,the kinetic process of direct esterification was systematically studied using p-toluenesulfonic acid as catalyst.A complete kinetic model of consecutive esterification reaction has been established,and the kinetic equation of acid catalysis was *** isomerization reactions of GML and glycerol dilaurate were *** was found that the reaction was an equilibrium reaction and the reaction rate was faster than the esterification *** kinetic equations of the consecutive esterification reaction were obtained by experiments as k_(1)=(276+92261Xcat)exp(-37720/RT)and k_(2)=(80+4413Xcat)exp(-32240/RT).The kinetic results are beneficial to the optimization of operating conditions and reactor design in GML production process.

关键词： Glycerol monolaurate p-Toluenesulfonic acid Esterification Kinetics Mass transfer

Lithium-Ion Charged Polymer Channels Flattening Lithium Metal Anode

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Nano-Micro Letters 2024年第4期16卷 379-393页

作者： Haofan Duan Yu you Gang Wang Xiangze Ou Jin wen qiao Huang Pengbo Lyu Yaru Liang Qingyu Li Jianyu Huang Yun‑Xiao Wang Hua‑Kun Liu Shi Xue Dou Wei‑Hong Lai Hunan Provincial Key Laboratory of Thin Film Materials and Devices School of Material Sciences and EngineeringXiangtan UniversityXiangtan 411105People’s Republic of China Guangxi Key Laboratory of Low Carbon Energy Materials School of Chemical and Pharmaceutical ScienceGuangxi Normal UniversityGuilin 541004People’s Republic of China Institute for Superconducting and Electronic Materials Australian Institute of Innovative MaterialsUniversity of WollongongInnovation CampusSquires WayNorth WollongongNSW 2500Australia Institute of Energy Materials Science University of Shanghai for Science and TechnologyShanghai 200093People’s Republic of China

The concentration difference in the near-surface region of lithium metal is the main cause of lithium dendrite *** this issue will be key to achieving high-performance lithium metal batteries(LMBs).Herein,we construct a lithium nitrate(LiNO_(3))-implanted electroactiveβphase polyvinylidene fluoride-co-hexafluoropropylene(PVDF-HFP)crystalline polymorph layer(PHL).The electronegatively charged polymer chains attain lithium ions on the surface to form lithium-ion charged *** channels act as reservoirs to sustainably release Li ions to recompense the ionic flux of electrolytes,decreasing the growth of lithium *** stretched molecular channels can also accelerate the transport of Li *** combined effects enable a high Coulombic efficiency of 97.0%for 250 cycles in lithium(Li)||copper(Cu)cell and a stable symmetric plating/stripping behavior over 2000 h at 3 mA cm^(-2)with ultrahigh Li utilization of 50%.Furthermore,the full cell coupled with PHL-Cu@Li anode and Li Fe PO_(4) cathode exhibits long-term cycle stability with high-capacity retention of 95.9%after 900 ***,the full cell paired with LiNi_(0.87)Co_(0.1)Mn_(0.03)O_(2)maintains a discharge capacity of 170.0 mAh g^(-1)with a capacity retention of 84.3%after 100 cycles even under harsh condition of ultralow N/P ratio of *** facile strategy will widen the potential application of LiNO_(3)in ester-based electrolyte for practical high-voltage LMBs.

关键词： Polymer ionic channel Li metal batteries Artificial protective layer Uniform Li deposition Electrochemical performances

Natural Disaster Risk Monitoring for Immovable Cultural Relics Based on Digital Twin

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Journal of Geodesy and Geoinformation Science 2024年第1期7卷 90-104页

作者： LI Bolun DONG youqiang qiao Yunfei HOU Miaole wen Caihuan The International Joint Laboratory of Safety and Energy Conservation for Ancient Buildings Beijing University of Civil Engineering and ArchitectureBeijing 102616China China Cultural Heritage Information and Consulting Center Beijing 100029China Hebei Institute of Geological Surveying and Mapping Langfang 065000China

Natural disaster risk monitoring is an important task for disaster prevention and *** the case of immovable cultural relics,however,the feedback mechanism,risk factors,monitoring logic,and monitoring indicators of natural disaster risk monitoring are *** to achieve intelligent perception and monitoring of natural disaster risk for immovable cultural relics has always been a focus and a challenge for *** on the analysis of the concepts and issues related to the natural disaster risk of immovable cultural relics,this paper proposes a framework for natural disaster risk monitoring for immovable cultural relics based on the digital *** framework focuses on risk monitoring,including the physical entities of natural disaster risk for immovable cultural relics,monitoring indicators,and virtual entity construction.A platform for monitoring the natural disaster risk of immovable cultural relics is *** the Puzhou Ancient City Site as a test bed,the proposed concept can be used for monitoring the natural disaster risk of immovable cultural relics at different scales.

关键词： immovable cultural relics natural disaster risk digital twin risk monitoring

Oilfield analogy and productivity prediction based on machine learning: Field cases in PL oilfield, China

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Petroleum Science 2024年第4期21卷 2554-2570页

作者： wen-Peng Bai Shi-Qing Cheng Xin-Yang Guo Yang Wang qiao Guo Chao-Dong Tan State Key Laboratory of Petroleum Resources and Engineering China University of Petroleum (Beijing)

In the early time of oilfield development, insufficient production data and unclear understanding of oil production presented a challenge to reservoir engineers in devising effective development plans. To address this challenge, this study proposes a method using data mining technology to search for similar oil fields and predict well productivity. A query system of 135 analogy parameters is established based on geological and reservoir engineering research, and the weight values of these parameters are calculated using a data algorithm to establish an analogy system. The fuzzy matter-element algorithm is then used to calculate the similarity between oil fields, with fields having similarity greater than 70% identified as similar oil fields. Using similar oil fields as sample data, 8 important factors affecting well productivity are identified using the Pearson coefficient and mean decrease impurity（MDI） method. To establish productivity prediction models, linear regression（LR）, random forest regression（RF）, support vector regression（SVR）, backpropagation（BP）, extreme gradient boosting（XGBoost）, and light gradient boosting machine（Light GBM） algorithms are used. Their performance is evaluated using the coefficient of determination（R2）, explained variance score（EV）, mean squared error（MSE）, and mean absolute error（MAE） metrics. The Light GBM model is selected to predict the productivity of 30 wells in the PL field with an average error of only 6.31%, which significantly improves the accuracy of the productivity prediction and meets the application requirements in the field. Finally, a software platform integrating data query,oil field analogy, productivity prediction, and knowledge base is established to identify patterns in massive reservoir development data and provide valuable technical references for new reservoir development.

关键词： Data mining technique Analogy parameters Oilfield analogy Productivity prediction Software platform

Synthesis,chemical bonding and reactivity of new medium-sized polyarsenides

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Chinese Chemical Letters 2024年第7期35卷 497-501页

作者： Xu-Hui Yue Xiang-wen Zhang Hui-Min He Lei qiao Zhong-Ming Sun State Key Laboratory of Element-Organic Chemistry Tianjin Key Lab for Institution Rare Earth Materials and ApplicationsSchool of Materials Science and EngineeringNankai UniversityTianjin 300350China Department of Physics Institute of Computational and Applied PhysicsTaiyuan Normal UniversityJinzhong 030619China

Gaining an understanding of the growth mechanism from single atoms to clusters and bulk materials continues to present a ***,it is important to explore the evolving trends of clusters in the structure and properties during the size *** this work,we report the synthesis and characterization of two medium-sized chain-like polyarsenic anions.[As_(21)]^(3-)represents a trimeric example of polyarsenic anion assembled through oxidative coupling of As_(7)^(3-)*** anion As_(18)^(4-)included in[As_(18)MO_(2)(CO)_(8)]^(4-)is regarded as formed by two realgar-type As_(8)subunits connected by a dinuclear AsAs *** As_(18)cluster was previously predicted by theory,and this is the first time successfully synthesized using wet chemistry ***,small-sized polyarsenides As_(2)^(2-)and As_(10)^(2-)were found in compound[K(18-crown-6)]_(3)[As_(10)]_(0.5)[As_(4){Mo(CO)_(3)}_(2)]_(0.5)·*** these,the former exhibits coordination with metal ***-crystal X-ray diffraction combined with quantum chemical calculations revealed the formation of double bonded As_(2)^(2-)stabilized by metal carbonyl *** work demonstrates a novel synthetic approach for the preparation of new polyarsenides and highlights their intriguing bonding characteristics,laying the foundation for the synthesis of such compounds and paving the way for their potential applications.

关键词： Polyarsenide Zintl anions Chain-like cluster DFT calculations AdNDP

Energy partition in laser-induced cavitation bubbles near the rigid wall with a gas-containing hole

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Journal of Hydrodynamics 2024年第3期36卷 435-443页

作者： Dong-qiao He Hai-gang wen Si-yuan Geng Chen-xi Yang Qiang Zhong Zhi-feng Yao College of Water Resources and Civil Engineering China Agricultural UniversityBeijing100083China PowerChina Beijing Engineering Corporation Limited Beijing100024China State Key Laboratory of Efficient Utilization of Agricultural Water Resources Beijing100083China Beijing Engineering Research Center of Safety and Energy Saving Technology for Water Supply Network System China Agricultural UniversityBeijing100083China

To investigate the energy partition in laser-induced cavitation bubbles near the rigid wall with a gas-containing hole,we utilized a nanosecond resolution photography system based on a Q-switched Nd:YAG laser and conventional industrial camera to carefully observe the transient process of bubble collapse near the rigid wall with a gas-containing *** analyzed the generation of collapse microjets and the emission of collapse shock *** found that the cavitation bubble near the rigid wall with a gas-containing hole collapsed at different times and space,and produced various types of shock *** on the far field pressure information of the shock waves measured by hydrophone,the energy of the shock waves generated by the bubble collapse near the rigid wall with a gas-containing hole is calculated for the first *** results show that the ratio of collapse shock wave energy to bubble energy is approximately between 0.7 and 0.8.

关键词： Energy partition bubble collapse laser-induced shock wave gas-containing hole

Microstructural evolution and deformation behavior of friction stir welded twin-induced plasticity steel

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Journal of Materials Science & Technology 2024年第2期169卷 68-81页

作者： Ke qiao Kuaishe Wang Jia Wang Zhengyang Hao Yating Xiang Peng Han Jun Cai Qi Yang wen Wang School of Metallurgical Engineering National and Local Joint Engineering Research Center for Functional Materials ProcessingXi’an University of Architecture and TechnologyXi’an 710055China Shanghai Research Institute of Materials Shanghai 200437China

The weldability of twin-induced plasticity(TWIP)steel with ultra-high strength via friction stir welding(FSW)technique was investigated,and microstructural evolution and deformation behavior of whole and micro-zones of FSW TWIP joint were studied for the first *** results showed that the content of recrystallized grains in the stir zone(SZ)increased from 10.5%of basal material(BM)to 14.2%,and that of heat affected zone(HAZ)increased to 78.6%.The percentage of annealing twins decreased from 26.8%in BM to 11%in SZ,while increased to 35%in *** with the BM,the ultimate tensile strength and yield strength of the FSW joint increased to 1036 and 550 MPa,respectively,reaching 106.7%and 110.9%of BM,*** elongation of the entire joint was 50.5%,which was lower than that of BM due to the nonuniform deformation during the tensile *** engineering strain was mainly concentrated in BM and SZ and transferred to each other during the tensile test,while the engineering strain in HAZ was always the ***,the tensile fracture occurred in the *** order of ultimate tensile strength of micro-zones in the FSW joint was as follows:HAZ>BM≈*** order of yield strength was as follows:HAZ>BM>SZ.

关键词： Twin-induced plasticity steel Friction stir welding Microstructure Mechanical property Deformation behavior