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面向C4烯烃混合物吸附分离的真实金属-有机骨架材料高通量筛选 被引量:10
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作者 杨磊 吴宇静 +1 位作者 吴选军 蔡卫权 《化学学报》 SCIE CAS CSCD 北大核心 2021年第4期520-529,共10页
常规的烯烃/烷烃冷冻加压精馏分离过程具有高能耗和低效率的特点,吸附分离技术可以在温和条件下高效纯化烯烃分子而在烯烃/烷烃分离领域展现出广阔应用前景.本工作采用高通量筛选技术从12723个真实金属-有机骨架(MOF)材料中筛选具有优... 常规的烯烃/烷烃冷冻加压精馏分离过程具有高能耗和低效率的特点,吸附分离技术可以在温和条件下高效纯化烯烃分子而在烯烃/烷烃分离领域展现出广阔应用前景.本工作采用高通量筛选技术从12723个真实金属-有机骨架(MOF)材料中筛选具有优异C4烯烃混合物选择性吸附性能的吸附剂,用于1,3-丁二烯的分离纯化.首先,根据MOF材料的结构参数进行筛选获得了7681个具有合适孔径和比表面积的吸附剂.然后,采用分子力学方法计算出上述吸附剂的力学性能,以UIO-66力学性能为阈值得到959个结构稳定的候选MOF材料.接下来采用巨正则蒙特卡洛(GCMC)方法模拟出298 K、0.1 MPa下五元等摩尔C4烯烃混合物在不同候选MOFs中的选择性吸附行为,根据候选MOFs对1,3-丁二烯的吸附性能分值(APS)进行排序,得到具有最佳吸附分离性能的8种MOF材料.通过定量构效关系、吸附等温线及理想吸附溶液理论等揭示了高吸附分离性能MOFs的结构特征,利用穿透曲线模拟进一步验证了填充最优吸附剂RIGPEE01的固定床能够有效分离2-顺式丁烯/1,3-丁二烯双组分混合物.最后,通过径向分布函数和结合能计算分析,确定RIGPEE01对1,3-丁二烯产生优先吸附的机理主要归因于C_(u)(I)强吸附位点、π键耦合效应和尺寸筛分效应.本工作提出的高通量筛选方法以及从分子尺度理解MOF材料应用于烯烃分离机制的视角,为进一步开发烯烃/烷烃混合物分离的新型吸附剂奠定了理论基础. 展开更多
关键词 真实金属-有机骨架材料 分子模拟 高通量筛选 吸附分离 1 3-丁二烯
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Progress in thermal stability of all-solid-state-Li-ion-batteries 被引量:21
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作者 yujing wu Shuo Wang +2 位作者 Hong Li Liquan Chen Fan wu 《InfoMat》 SCIE CAS 2021年第8期827-853,共27页
Thermal safety is one of the major issues for lithium-ion batteries(LIBs)used in electric vehicles.The thermal runaway mechanism and process of LIBs have been extensively studied,but the thermal problems of LIBs remai... Thermal safety is one of the major issues for lithium-ion batteries(LIBs)used in electric vehicles.The thermal runaway mechanism and process of LIBs have been extensively studied,but the thermal problems of LIBs remain intractable due to the flammability,volatility and corrosiveness of organic liquid electrolytes.To ultimately solve the thermal problem,all-solid-state LIBs(ASSLIBs)are considered to be the most promising technology.However,research on the thermal stability of solid-state electrolytes(SEs)is still in its initial stage,and the thermal safety of ASSLIBs still needs further validation.Moreover,the specified reviews summarizing the thermal stability of ASSLIBs and all types of SEs are still missing.To fill this gap,this review systematically discussed recent progress in the field of thermal properties investigation for ASSLIBs,form levels of materials and interface to the whole battery.The thermal properties of three major types of SEs,including polymer,oxide,and sulfide SEs are systematically reviewed here.This review aims to provide a comprehensive understanding of the thermal stability of SEs for the benign development of ASSLIBs and their promising application under practical operating conditions. 展开更多
关键词 INTERFACE safety solid-state battery solid-state electrolyte thermal stability
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Improving thermal stability of sulfide solid electrolytes:An intrinsic theoretical paradigm 被引量:5
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作者 Shuo Wang yujing wu +2 位作者 Hong Li Liquan Chen Fan wu 《InfoMat》 SCIE CAS 2022年第8期105-120,共16页
All-solid-state batteries(ASSBs)have been widely acknowledged as the key next-generation energy storage technology/device,due to their high safety and energy density.Among all solid electrolytes(SEs)that have been stu... All-solid-state batteries(ASSBs)have been widely acknowledged as the key next-generation energy storage technology/device,due to their high safety and energy density.Among all solid electrolytes(SEs)that have been studied for ASSBs,sulfide SEs represent the most promising technical route due to their ultra-high ionic conductivity and desirable mechanical property.However,few results have been reported to study the thermal stability/safety issue of sulfide SEs and ASSBs.Herein,we develop the first-of-its-kind theoretical paradigm and a new conceptual parameter Th to quantitatively calculate/predict the essential thermal stability of sulfide SEs.This theoretical paradigm takes all types of parameters(e.g.crystal structure,localized polyhedra configuration,bond energy,bond type,bond number,normalization factor,and the energy correction factor)into consideration,and more importantly,can be simplified into one straightforward equation for its convenient application in any crystal-line systems.To prove its functionality,the typical experimental strategies(stoichiometric ratio control and elemental doping)are adopted for typical sul-fide SEs(Li7P3S11,Li3PS4)to improve their thermal stabilities,based on the predictions obtained from the derived theory and equation.Moreover,the potential doping elements to improve thermal stability of sulfide SEs are screened throughout the whole periodic table,and the theoretically predicted trends correspond well with experimental evidence.This work may represent the most critical breakthroughs in the research field of thermal stability for sul-fide SEs,not only because it fills the gap of this field,but also due to its precise and quantitative prediction based on a complete consideration of all parameters that determine their thermal stabilities.The handy model devel-oped herein can also be applied to any crystalline materials. 展开更多
关键词 all-solid-state batteries safety sulfide solid electrolytes theoretical paradigm thermal stability
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Zircon U-Pb geochronology of the Chinese continental crust: a preliminary analysis of the Elsevier science database 被引量:1
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作者 yujing wu Xianjun Fang +15 位作者 Sisi Liao Lizhi Xue Zhe Chen Jiangnan Yang Yamin Lu Kun Ling Shengyi Hu Shuyuan Kong Yiwei Xiong Huacheng Li Xiuqi Shang Rui Ji Xueyun Lu Biao Song Lei Zhang Jianqing Ji 《Big Earth Data》 EI 2019年第1期26-44,共19页
The amount of zircon U-Pb geochronological data for China has grown rapidly in recent years.Nearly 410,000 items of zircon U-Pb geochronological data,representing more than 7,000 relevant articles in the Elsevier Scie... The amount of zircon U-Pb geochronological data for China has grown rapidly in recent years.Nearly 410,000 items of zircon U-Pb geochronological data,representing more than 7,000 relevant articles in the Elsevier Science Database,have been collected to a database in this research.Statistics on the ages and absolute errors of these collated data,yielded smallest standard errors for(206Pb/238U),(207Pb/235U),and(207Pb/206Pb)ages within respective time intervals of<1388.96 Ma,1388.96–3282.52 Ma,and>3282.52 Ma.The ages and their absolute errors were determined using three main geochronology methods,based on laser ablation inductively coupled mass spectrometer(LA-ICP-MS),sensitive high-resolution ion microprobe(SHRIMP),and secondary ion mass spectrometer(SIMS)measurements.We compared the influence of these different methods on errors for each age interval.In addition,using a Gaussian model of multi-peak fitting of zircon U-Pb age frequencies,we identified seven growth peaks in zircons from the Chinese continental crust,which are 48.60 Ma,131.49 Ma,249.91 Ma,444.27 Ma,835.95 Ma,1860.65 Ma,and 2505.54 Ma.It is clear that there are correspondences between these ages and various geological events,namely,the Wutai movement,Lvliang movement,Jinning movement,Caledonian movement,Indo-China movement,Yanshan movement,and Himalayaorogeny movement,respectively.The time and spatial distributions of these zircons correspond to distinct geological events on the Chinese continent,reflecting its crustal evolution. 展开更多
关键词 Zircon U-Pb geochronology Elsevier science database error LA-ICP-MS SHRIMP SIMS
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Crustal evolution events in the Chinese continent: evidence from a zircon U-Pb database
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作者 yujing wu Xianjun Fang +15 位作者 Sisi Liao Lizhi Xue Zhe Chen Jiangnan Yang Yamin Lu Kun Ling Shengyi Hu Shuyuan Kong Yiwei Xiong Huacheng Li Xiuqi Shang Rui Ji Xueyun Lu Biao Song Lei Zhang Jianqing Ji 《International Journal of Digital Earth》 SCIE 2020年第12期1532-1552,共21页
The zircon U-Pb chronology database provides a good opportunity to obtain important zircon growth peak periods in the Earth’s history so as to study the origin and evolution of the crust.It should be noted that resea... The zircon U-Pb chronology database provides a good opportunity to obtain important zircon growth peak periods in the Earth’s history so as to study the origin and evolution of the crust.It should be noted that research preference affects the objectivity of zircon sampling,leading to hot data in the database and age statistics.To evaluate the influence of hot data on statistical results,the W and Y indexes are introduced.Using a Gaussian model of multipeak fitting of zircon U-Pb age frequencies,we identify seven major growth peaks in zircons from the Chinese continental crust,which are 2498.95,1855.82,828.88,444.29,249.46,131.96,and 58.21 Ma.Due to differences in the time scales of zircon growth peaks,these peaks can be divided into two categories:first-order zircon growth peaks(Ⅰ)and second-order zircon growth peaks(Ⅱ),which represent longer and shorter time scales,perhaps due to different kinds of geological dynamics,respectively.In addition,there are clear correspondences between these ages and various geological events recognized by most scholars,namely,the Wutai orogeny,Lvliang orogeny,Jinning orogeny,Caledonian orogeny,Indosinian orogeny,Yanshanian orogeny,and Himalayan orogeny,respectively. 展开更多
关键词 Crustal evolution major geological event time scale zircon U-Pb chronology database hot data
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