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Theoretical study on the effect of H_(2)O on the formation mechanism of NO_(x) precursors during indole pyrolysis

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Frontiers of Chemical Science and Engineering 2024年第6期18卷 99-112页

作者： Ziqi Wang jun Shen Xuesong Liu Sha Wang Shengxiang deng Hai Zhang yun Guo School of Mechanical and Automotive Engineering Shanghai University of Engineering ScienceShanghai 201620China School of Mechanical Engineering Shanghai Jiao Tong UniversityShanghai 200240China

The incineration technology of kitchen waste is one of the effective technologies to achieve the resource utilization of municipal solid *** is an important stage of *** is a rich initial product in the pyrolysis process of kitchen waste,and the presence of H_(2)O has a significant impact on the decomposition of indole to form NO_(x) ***,this study uses density functional theory method to study the effect of H_(2)O on the thermal decomposition of indole to produce NH_(3),HNCO,and *** H_(2)O participates in the reaction,it can provide oxidative groups to generate a new product HNCO,which is different from the previous findings by indole pyrolysis without the presence of H_(2)***,this study theoretically proves that NH_(3) is easier to form than *** is consistent with the phenomenon that NH_(3) release is higher than HCN release in pyrolysis *** addition,compared with the individual pyrolysis of indole,the participation of H_(2)O reduces the energy barriers for the formation of NH_(3) and HCN during indole pyrolysis,thereby promoting the formation of NH_(3) and HCN.

关键词： indole pyrolysis H_(2)O NO_(x)precursors DFT

Analysis of mesoscopic mechanical dynamic characteristics of ballast bed with under sleeper pads

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Railway Engineering Science 2024年第1期32卷 107-123页

作者： Xiong Yang Liuyang yu Xuejun Wang Zhigang Xu yu deng Houxu Li Faculty of Mechanical and Electrical Engineering Kunming University of Science and TechnologyKunmingChina yunnan Provincial Key Laboratory of Advanced Equipment Intelligent Manufacturing Technology KunmingChina

The meso-dynamical behaviour of a high-speed rail ballast bed with under sleeper pads(USPs)was *** geometrically irregular refined discrete element model of the ballast particles was constructed using 3D scanning techniques,and the 3D dynamic model of the rail-sleeper-ballast bed was constructed using the coupled discrete element method-multiflexible-body dynamics(DEM-MFBD)*** analyse the meso-mechanical dynamics of the ballast bed with USPs under dynamic load on a train and verify the correctness of the model in laboratory *** is shown that the deformation of the USPs increases the contact area between the sleeper and the ballast particles,and subsequently the number of contacts between *** the depth of the granular ballast bed increases,the contact area becomes larger,and the contact force between the ballast particles gradually *** the action of the elastic USPs,the contact forces between ballast particles are reduced and the overall vibration level of the ballast bed can be *** settlement of the granular ballast bed occurs mainly at the shallow position of the sleeper bottom,and the installation of the elastic USPs can be effective in reducing the stress on the ballast particles and the settlement of the ballast bed.

关键词： Under sleeper pads Ballast bed Discrete element method Mesoscopic mechanical dynamic characteristics

Luminescence properties and optical sensing behaviors of Sr_(2)GdSbO_(6):Eu^(3+) phosphors

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Journal of Rare Earths 2024年第8期42卷 1458-1469,I0002页

作者： Youfa Tai Ruirui Cui jun Zhang Chunkai Wang Tingyu Zhao Beiqiao Zhang Chaoyong deng Key Laboratory of Functional Composite Materials of Guizhou Province College of Big Data and Information EngineeringGuizhou UniversityGuiyang550025China College of Computer and Information Engineering Guizhou University of CommerceGuiyang550014China School of Electronics and Information Engineering Guiyang UniversityGuiyang550005China

Novel orange-red Sr_(2)GdSbO_(6):xEu^(3+)(x=0,0.05,0.1,0.2,0.3,0.4,0.5 and 0.6) phospho rs were successfully prepared by the traditional high-temperature solid-state *** results of Rietveld refinement,energy dispersive spectroscopy(EDS) spectrum and elemental mapping demonstrate that Eu^(3+) successfully replaces the Gd^(3+) sites and distributes uniformly in the particles of *** luminescence properties of Sr_(2)GdSbO_(6):Eu_(3+)phosphors were investigated in *** emission spectra of the strongest emission peak is the ^(5)D_(0)→^(7)F_(1)(593 nm) transition,which can emit orange-red light under393 nm *** the doping concentration of Eu3+ions is x=0.2,the luminescence intensity of the phosphors reaches the *** detailed mechanism of concentration quenching is attributed to dipole-dipole *** thermal stability values of Sr_(2)GdSbO_(6):0.2Eu^(3+) phosphors are 87%,82% and114% under 393,467 and 527 nm excitations,*** causes of the abnormal thermal quenching under 527 nm excitation were *** on the abnormal thermal quenching under527 nm excitation,the optical thermometry properties of Sr_(2)GdSbO_(6):0.2Eu^(3+)phosphors were investigated by fluorescence intensity ratio(FIR) technique,and appreciable relative sensitivity was *** results suggest that Sr_(2)GdSbO_(6):0.2Eu^(3+)phosphors can be potentially applied to w-LEDs and optical thermometers.

关键词： Sr_(2)GdSbO_(6):Eu^(3+) Phosphors Luminescence properties Abnormal thermal quenching Rare earths

Review on current development of polybenzimidazole membrane for lithium battery

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Journal of Energy Chemistry 2024年第4期91卷 579-608页

作者： Yonggui deng Arshad Hussain Waseem Raza Xingke Cai Dongqing Liu jun Shen College of Mechatronics and Control Engineering Shenzhen UniversityShenzhen 518060GuangdongChina Interdisciplinary Research Center for Hydrogen Technologies and Carbon Management(IRC-HTCM) King Fahd University of Petroleum&MineralsKFUPM Box 504031261 DhahranSaudi Arabia Institute for Advanced Study Shenzhen UniversityShenzhen 518060GuangdongChina

With the rapid development of portable technology,lithium batteries have emerged as potential candidates for high-performance energy storage systems owing to their high energy density and cycling *** the key components of a lithium battery system,the separator plays a critical role as it directly influences the battery performance benchmark(cycling performance and safety).However,traditional polyolefin separators(polypropylene/polyethylene)are unable to meet the demands of highperformance and safer battery systems due to their poor electrolyte compatibility,thermal runaways,and ultimate growth of *** contrast,membranes fabricated using polybenzimidazole(PBI)exhibit excellent electrolyte wettability and outstanding thermal dimensional stability,thus holding great potential as separators for high-performance and high-safety *** this paper,we present a comprehensive review of the general requirements for separators,synthesis technology for separators,and research trends focusing PBI membranes in lithium batteries to alleviate the current commercial challenges faced by conventional polyolefin *** addition,we discuss the future development direction for PBI battery separators by considering various factors such as production cost,ecological footprint,preparation technology,and battery component *** exploring these perspectives,we aim to promote the continued application and exploration of PBI-based materials to advance lithium battery technology.

关键词： Lithium batteries Separators Porous separators Polybenzimidazole Membrane

Grating-free autofocus for single-pixel microscopic imaging

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Photonics Research 2024年第6期12卷 1313-1321页

作者： GUAN WANG HUAXIA deng yu CAI MENGCHAO MA XIANG ZHONG XINGLONG GONG CAS Key Laboratory of Mechanical Behavior and Design of Materials Department of Modern MechanicsUniversity of Science and Technology of ChinaHefei 230027China School of Instrument Science and Opto-electronics Engineering Hefei University of TechnologyHefei 230009China

As a computational technology,single-pixel microscopic imaging(SPMI)transfers the target’s spatial information into a temporal *** traditional focusing method of imaging before evaluation is not applicable to the SPMI *** propose a grating-free autofocus strategy derived from the physical mechanism of optical *** the amplitude information of just one high-frequency point in the spectrum is all that is needed to achieve fast autofocus with the SPMI ***,only four patterns need to be cyclically projected,enabling efficient localization of the focal plane based on the measurement *** demonstrate SPMI autofocus experiments at micrometer and even nanometer depths of *** proposed method can be extended to achieve SMPI autofocus with invisible optical pattern illumination.

关键词： optical system illumination

Factors hindering the degradation of pharmaceuticals from human urine in an iron-activated persulfate system

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Journal of Environmental Sciences 2024年第1期135卷 130-148页

作者： Yiruiwen Xie Dao Guan Yangfan deng yugo Sato yu Luo Guanghao Chen Department of Civil and Environmental Engineering Water Technology LabHong Kong Branch of Chinese National Engineering Research Center for Control&Treatment of Heavy Metal PollutionThe Hong Kong University of Science&TechnologyHong Kong 999077China

This study investigated the degradation of clofibric acid(CFA),bezafibrate(BZF),and sulfamethoxazole(SMX)in synthetic human urine using a novel mesoporous iron powderactivated persulfate system(mFe-PS system),and identified the factors limiting their degradation in synthetic human urine.A kinetic model was established to expose the radical production in various reaction conditions,and experiments were conducted to verify the modeling *** the phosphate-containing mFe-PS system,the 120 min removal efficiency of CFA decreased from 95.1%to 76.6%as the phosphate concentration increased from 0.32 to 6.45 mmol/L,but recovered to 90.5%when phosphate concentration increased to 16.10 mmol/***,the increased concentration of phosphate from 0.32 to 16.10mmol/L reduced the BZF degradation efficacy from 91.5%to 79.0%,whereas SMX removal improved from 37.3%to 62.9%.The m Fe-PS system containing(bi)carbonate,from 4.20 to166.70 mmol/L,reduced CFA and BZF removal efficiencies from 100%to 76.8%and 80.4%,respectively,and SMX from 83.5%to 56.7%within a 120-min reaction *** addition,alkaline conditions(pH≥8.0)inhibited CFA and BZF degradations,while nonacidic pH(pH≥7.0)remarkably inhibited SMX *** of the kinetic model indicated the formation of phosphate(H_(2)PO_(4)^(·)/HPO_(4)^(·-))and/or carbonate radicals(CO_(3)^(·-))could limit pharmaceutical *** transformation products(TPs)of the pharmaceuticals revealed more incompletely oxidized TPs occurred in the phosphate-and(bi)carbonate-containing m Fe-PS systems,and indicated that H_(2)PO_(4)^(·)/HPO_(4)^(·-)mainly degraded pharmaceuticals via a benzene ring-opening reaction while CO_(3)^(·-)preferentially oxidized pharmaceuticals via a hydroxylation reaction.

关键词： Pharmaceutical degradation Human urine Iron-activated persulfate system Phosphate radicals Carbonate radicals Transformation products

Enhancing the activity and succinyl-CoA specificity of 3-ketoacyl-CoA thiolase Tfu_0875 through rational binding pocket engineering

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Synthetic and Systems Biotechnology 2024年第3期9卷 558-568页

作者： Lixia Liu Shuang Liu Xiangyang Hu Shenghu Zhou yu deng National Engineering Research Center of Cereal Fermentation and Food Biomanufacturing Jiangnan University1800 Lihu RoadWuxiJiangsu214122China Jiangsu Provincial Research Center for Bioactive Product Processing Technology Jiangnan University1800 Lihu RoadWuxiJiangsu214122China

The 3-ketoacyl-CoA thiolase is the rate-limiting enzyme for linear dicarboxylic acids ***,the promiscuous substrate specificity and suboptimal catalytic performance have restricted its *** we present both biochemical and structural analyses of a high-efficiency 3-ketoacyl-CoA thiolase Tfu_***,Tfu_0875 displayed heightened activity and substrate specificity for succinyl-CoA,a key precursor in adipic acid *** enhance its performance,a deep learning approach(DLKcat)was employed to identify effective mutants,and a computational strategy,known as the greedy accumulated strategy for protein engineering(GRAPE),was used to accumulate these effective *** the mutants,Tfu_0875N249W/L163H/E217L exhibited the highest specific activity(320%of wild-type Tfu_0875),the greatest catalytic efficiency(kcat/KM=1.00 min-1mM-1),the highest succinyl-CoA specificity(KM=0.59 mM,28.1%of Tfu_0875)and dramatically reduced substrate binding energy(-30.25 kcal mol^(-1)v.s.-15.94 kcal mol^(-1)).A structural comparison between Tfu_0875N249W/L163H/E217L and the wild type Tfu_0875 revealed that the increased interaction between the enzyme and succinyl-CoA was the primary reason for the enhanced enzyme *** interaction facilitated rapid substrate anchoring and ***,a reduced binding pocket volume improved substrate specificity by enhancing the complementarity between the binding pocket and the substrate in stereo ***,our rationally designed mutant,Tfu_0875N249W/L163H/E217L,increased the adipic acid titer by 1.35-fold compared to the wild type Tfu_0875 in shake *** demonstrated enzymatic methods provide a promising enzyme variant for the adipic acid *** above effective substrate binding pocket engineering strategy can be beneficial for the production of other industrially competitive biobased chemicals when be applied to other thiolases.

关键词： Adipic acid 3-Ketoacyl-CoA thiolase Claisen condensation Deep learning GRAPE strategy

Cellulose-MXene composites: New platforms with outstanding multifunctional characteristics

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Journal of Bioresources and Bioproducts 2024年第3期9卷 243-245页

作者： Farzad Seidi Wensi Jiang Zhaochuan yu Chao deng Jiangsu Co-Innovation Center for Efficient Processing and Utilization of Forest Resources and International Innovation Center for Forest Chemicals and Materials Nanjing Forestry UniversityNanjing 210037China Macromolecular Chemistry and Bavarian Polymer Institute University of BayreuthBayreuth 95440Germany

The progress of society has caused a quick rise in the requirement for materials with superior *** composite materials demonstrate exceptional performance due to the synergistic effects resulting from the combination of unique properties exhibited by their constituent *** advantageous characteristic enables these materials to leverage the collective strengths of each component,leading to their outstanding *** leveraging the strengths of each individual component,the shortcomings can be overcome and the strong points can be shared effectively.

关键词： composites MXene composite

Quantitative characterizations of anisotropic dynamic properties in organic-rich shale with different kerogen content

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Petroleum Science 2024年第2期21卷 855-865页

作者： Jian-Yong Xie Yan-Ping Fang Xing-Hua Wu Jian'er Zhao jun-Cheng Dai jun-Xing Cao Ji-Xin deng State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation Chengdu University of TechnologyChengdu610059SichuanChina Key Lab of Earth Exploration&Information Techniques of Ministry of Education Geophysical InstituteChengdu University of TechnologyChengdu610059SichuanChina PetroChina Southwest Oil&Gasfield Company Chengdu610017SichuanChina

Understanding the quantitative responses of anisotropic dynamic properties in organic-rich shale with different kerogen content(KC)is of great significance in hydrocarbon exploration and *** controlled experiments with a single variable is challenging for natural shales due to their high variations in components,diagenesis conditions,or pore *** employed the hot-pressing technique to construct 11 well-controlled artificial shale with varying *** artificial shale samples were successive machined into prismatic shape for ultrasonic measurements along different *** revealed bedding perpendicular P-wave velocities are more sensitive to the increasing KC than bedding paralleling velocities due to the preferential alignments of *** elastic stiffnesses except C_(13)are generally decreasing with the increasing KC,the variation of C_(1) and C_(33)on kerogen content are more sensitive than those of C_(44)and C_(66).Apparent dynamic mechanical parameters(v and E)were found to have linear correlation with the true ones from complete anisotropic equations independent of KC,which hold value towards the interpretation of well logs consistently across formations,Anisotropic mechanical parameters(ΔE and brittlenessΔB)tend to decrease with the reducing KC,withΔB showing great sensitivity to KC *** the range of low KC(10%)shale,compilation of data from natural organic rich-shales globally verified the similar systematic relationships that can be empirically used to predict the fraction of KC in shales.

关键词： Elastic properties Organic shale Anisotropy Kerogen content Physical modeling