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VOC emitted by biopharmaceutical industries:Source profiles,health risks,and secondary pollution

Journal of Environmental Sciences 2024年第1期135卷 570-584页

作者： Jiawei Ma Lin Li State key laboratory of Environmental aquatic Chemistry Research Center for Eco-Environmental SciencesChinese Academy of SciencesBeijing 100085China University of Chinese Academy of Sciences Beijing 100049China National Engineering laboratory for VOCs Pollution Control Material&Technology University of Chinese Academy of SciencesBeijing 101408China

The biopharmaceutical industry contributes substantially to volatile organic compounds(VOCs)emissions,causing growing concerns and social developmental *** study conducted an on-site investigation of the process-based emission of VOCs from three biopharmaceutical *** the workshops of the three enterprises,26 VOCs were detected,which could be sorted into 4 classes:hydrocarbons,aromatic hydrocarbons,oxygen-containing compounds,and nitrogen-containing *** were the main components of waste gases,accounting for 44.13%-77.85%of the overall ***-based source profiles were compiled for each process unit,with the fermentation and extraction units of tiamulin fumarate being the main source of VOC *** heptanone,vinyl acetate,diethylamine,propylene glycol methyl ether(PGME),and benzene were screened as priority pollutants through a fuzzy comprehensive evaluation *** level concentration simulation results of the Gauss plume diffusion model demonstrated that the diffusivity of VOCs in the atmosphere was relatively high,indicating potential non-carcinogenic and carcinogenic risks 1.5-2 km ***,the process-based formation potentials of ozone and secondary organic aerosols(SOAs)were determined and indicated that N-methyl-2-pyrrolidone,dimethyl heptanone,and PGME should be preferentially controlled to reduce the ozone formation potential,whereas the control of benzene and chlorobenzene should be prioritized to reduce the generation of *** results provide a basis for understanding the characteristics of VOC emission by biopharmaceutical industries and their diffusion,potentially allowing the development of measures to reduce health risks and secondary pollution.

关键词： Biopharmaceutical Volatile organic compound Priority pollutant Exposure risk Secondary pollution

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Response of phytoplankton functional group to spring drought in a large subtropical reservoir

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Journal of Oceanology and Limnology 2024年第5期42卷 1586-1596页

作者： Yue WU Qi YE Siwen CHEN Kaining CHEN Shuzhan MA Yiheng CHANG Xiaoli SHI State key laboratory of Lake Science and Environment Nanjing Institute of Geography and LimnologyChinese Academy of SciencesNanjing 210008China University of Chinese Academy of Sciences Beijing 100049China State Environmental Protection key laboratory of aquatic Ecosystem Health in the Middle and Lower Reaches of Yangtze River Jiangsu Provincial Academy of Environmental ScienceNanjing 210036China

Global warming has caused an increase in the frequency and duration of droughts *** could trigger large changes in physico-chemical conditions and phytoplankton community in waterbodies,resulting in a shift in the phytoplankton *** diatom blooms in reservoirs have been increasingly observed in the past decade in the Taihu Lake *** aim of the present study is to elucidate the impacts of droughts on aquatic environment and to determine the driving factors for the succession of the phytoplankton functional groups based on the analysis of data collected during spring from 2009 to 2020 in the Daxi *** unimodal relationship between 1-month aggregated precipitation index and phytoplankton species richness indicated the competitive exclusion occurred in extremely drought *** structural equation modeling indicated that drought-related low water level conditions intensified sediment resuspension,and increased the phosphorus-enriched nonalgal turbidity in the Daxi ***,a steady shift in the Reynolds phytoplankton functional groups from L 0,TD,J,X 2,and A(phytoplankton taxa preferring low turbidity and nutrient conditions)to TB(pennate diatoms being adapt to turbid and nutrient-rich conditions)was *** increased TP and non-algal turbidity in addition to the lowered disturbance contribute to the prevalence of Group *** the difficulties in nutrient control,timely water replenishment is often a feasible method of controlling the dominance of harmful algae for reservoir ***,alternative water sources are in high demand for ensuring ecological safety and water availability when dealing with drought.

关键词： drought reservoir sediments resuspension phytoplankton functional group diatom

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Recent advances in protein conformation sampling by combining machine learning with molecular simulation

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Chinese Physics B 2024年第3期33卷 80-87页

作者：唐一鸣杨中元姚逸飞周运谈圆王子超潘瞳熊瑞孙俊力韦广红 Department of Physics State Key Laboratory of Surface Physicsand Key Laboratory for Computational Physical Sciences (Ministry of Education)Shanghai 200438China

The rapid advancement and broad application of machine learning(ML)have driven a groundbreaking revolution in computational *** of the most cutting-edge and important applications of ML is its integration with molecular simulations to improve the sampling efficiency of the vast conformational space of large *** review focuses on recent studies that utilize ML-based techniques in the exploration of protein conformational *** first highlight the recent development of ML-aided enhanced sampling methods,including heuristic algorithms and neural networks that are designed to refine the selection of reaction coordinates for the construction of bias potential,or facilitate the exploration of the unsampled region of the energy ***,we review the development of autoencoder based methods that combine molecular simulations and deep learning to expand the search for protein ***,we discuss the cutting-edge methodologies for the one-shot generation of protein conformations with precise Boltzmann ***,this review demonstrates the promising potential of machine learning in revolutionizing our insight into the complex conformational ensembles of proteins.

关键词： machine learning molecular simulation protein conformational space enhanced sampling

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Micelle-directed self-assembly of single-crystal-like mesoporous stoichiometric oxides for high-performance lithium storage

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National Science Review 2024年第4期11卷 195-205页

作者： Yanhua Wan Changyao Wang Xingmiao Zhang Yang Yin Mengmeng Liu Bing Ma Linlin Duan Yuzhu Ma Wei Zhang Changlin Zheng Dongliang Chao Fei Wang Yongyao Xia Wei Li Department of Chemistry Laboratory of Advanced Materials Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials State Key Laboratory of Molecular Engineering of Polymers College of Chemistry and Materials ScienceFudan University State key laboratory of Surface Physics and Department of Physics Fudan University

Due to their uncontrollable assembly and crystallization process,the synthesis of mesoporous metal oxide single crystals remains a formidable ***,we report the synthesis of single-crystal-like mesoporous Li2TiSiO5by using soft micelles as *** key lies in the atomic-scale self-assembly and step-crystallization processes,which ensure the formation of single-crystal-like mesoporous Li2TiSiO5microparticles via an oriented attachment growth mechanism under the confinement of an in-situ formed carbon *** mesoporous Li2TiSiO5anode achieves a superior rate capability(148 mAh g-1at5.0 A g-1) and outstanding long-term cycling stability(138 mAh g-1after 3000 cycles at 2.0 A g-1) for lithium storage as a result of the ultrafast Li+diffusion caused by penetrating mesochannels and nanosized crystal frameworks（5-10 nm）.In comparison,bulk Li2TiSiO5exhibits poor rate capability and cycle performance due to micron-scale diffusion *** method is very simple and reproducible,heralding a new way of designing and synthesizing mesoporous single crystals with controllable frameworks and chemical functionalities.

关键词： mesoporous materials micelles single-crystal-like Li2TiSiO5 lithium-ion batteries

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IP2vec: an IP node representation model for IP geolocation

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Frontiers of Computer Science 2024年第6期18卷 186506-186506页

作者： ZHANG Fan YIN Meijuan LIU Fenlin LUO Xiangyang ZU Shuodi State key laboratory of Mathematical Engineering and Advanced Computing key laboratory of Cyberspace Situation Awareness of Henan Province

IP geolocation is essential for the territorial analysis of sensitive network entities, location-based services (LBS) and network fraud detection. It has important theoretical significance and application value. Measurement-based IP geolocation is a hot research topic. However, the existing IP geolocation algorithms cannot effectively utilize the distance characteristics of the delay, and the nodes’ connection relation, resulting in high geolocation error. It is challenging to obtain the mapping between delay, nodes’ connection relation, and geographical location. Based on the idea of network representation learning, we propose a representation learning model for IP nodes (IP2vec for short) and apply it to street-level IP geolocation. IP2vec model vectorizes nodes according to the connection relation and delay between nodes so that the IP vectors can reflect the distance and topological proximity between IP nodes. The steps of the street-level IP geolocation algorithm based on IP2vec model are as follows: Firstly, we measure landmarks and target IP to obtain delay and path information to construct the network topology. Secondly, we use the IP2vec model to obtain the IP vectors from the network topology. Thirdly, we train a neural network to fit the mapping relation between vectors and locations of landmarks. Finally, the vector of target IP is fed into the neural network to obtain the geographical location of target IP. The algorithm can accurately infer geographical locations of target IPs based on delay and topological proximity embedded in the IP vectors. The cross-validation experimental results on 10023 target IPs in New York, Beijing, Hong Kong, and Zhengzhou demonstrate that the proposed algorithm can achieve street-level geolocation. Compared with the existing algorithms such as Hop-Hot, IP-geolocater and SLG, the mean geolocation error of the proposed algorithm is reduced by 33%, 39%, and 51%, respectively.

关键词： IP geolocation network measurement node embedding

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Bimetallic CoNi single atoms supported on three-dimensionally ordered mesoporous chromia: highly active catalysts for n-hexane combustion

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Green Energy & Environment 2024年第7期9卷 1122-1137页

作者： Xiuqing Hao Yuxi Liu Jiguang Deng Lin Jing Jia Wang Wenbo Pei Hongxing Dai Beijing key laboratory for Green Catalysis and Separation Key Laboratory of Beijing on Regional Air Pollution Control Key Laboratory of Advanced Functional Materials Education Ministry of China Laboratory of Catalysis Chemistry and Nanoscience Department of Chemical Engineering Faculty of Environment and Life Beijing University of Technology

Developing the alternative supported noble metal catalysts with low cost,high catalytic efficiency,and good resistance toward carbon dioxide and water vapor is critically demanded for the oxidative removal of volatile organic compounds （VOCs）.In this work,we prepared the mesoporous chromia-supported bimetallic Co and Ni single-atom （Co1Ni1/meso-Cr2O3） and bimetallic Co and Ni nanoparticle (CoNPNiNP/mesoCr2O3) catalysts adopting the one-pot polyvinyl pyrrolidone （PVP）-and polyvinyl alcohol （PVA）-protecting approaches,*** results indicate that the Co1Ni1/meso-Cr2O3catalyst exhibited the best catalytic activity for n-hexane (C6H14) combustion (T50%and T90%were 239 and 263℃ at a space velocity of 40,000 mL g-1h-1;apparent activation energy and specific reaction rate at 260℃ were 54.7 kJ mol-1and 4.3×10-7mol g-1cats-1,respectively),which was associated with its higher (Cr5++Cr6+) amount,large n-hexane adsorption capacity,and good lattice oxygen mobility that could enhance the deep oxidation of n-hexane,in which Ni1was beneficial for the enhancements in surface lattice oxygen mobility and low-temperature reducibility,while Co1preferred to generate higher contents of the high-valence states of chromium and surface oxygen species as well as adsorption and activation of n-hexane.n-Hexane combustion takes place via the Mars van Krevelen（MvK） mechanism,and its reaction pathways are as follows:n-hexane→olefins or 3-hexyl hydroperoxide→3-hexanone,2-hexanone or 2,5-dimethyltetrahydrofuran→2-methyloxirane or 2-ethyl-oxetane→acrylic acid→COx→CO2and H2O.

关键词： Three-dimensional ordered mesoporous chromium oxide Supported bimetallic single-atom catalyst Cobalt−nickel single atoms n -Hexane combustion Catalytic reaction mechanism

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Investigating the Genetic Bases of Growth Regulation by E2F3 in Dwarf Surf Clams Mulinia lateralis

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Journal of Ocean University of China 2024年第5期23卷 1347-1358页

作者： YAO Ruixing WANG Chen KONG Lingling WANG Yujue BAO Zhenmin HU Xiaoli MOE key laboratory of Marine Genetics and Breeding College of Marine Life SciencesOcean University of ChinaQingdao 266003China laboratory for Marine Fisheries Science and Food Production Processes Qingdao Marine Science and TechnologyCenterQingdao 266237China key laboratory of Tropical aquatic Germplasm of Hainan Province Sanya Oceanographic InstitutionOcean University of ChinaSanya 572000China

Bivalve aquaculture plays a crucial role in the aquaculture industry due to the economic value of many bivalve *** the underlying genetic basis of bivalve growth regulation is essential for enhancing germplasm innovation and ensuring sustainable development of the *** numerous candidate genes have been identified,their functional validation remains ***,the dwarf surf clam(Mulinia lateralis)serves as a promising model organism for investigating genetic mechanisms underlying growth regulation in *** GWAS study in the Yesso scallop(Patinopecten yessoensis)has pinpointed the E2F3 gene as a key regulator of growth-related ***,the specific role of E2F3 in bivalve growth remains *** study aimed to further confirm the regulatory function of the E2F3 gene in the dwarf surf clam through RNA interference *** results revealed several genes are associated with individual growth and development,including CTS7,HSP70B2,and PGLYRP3,as well as genes involved in lipid metabolism such as FABP2 and *** enrichment analysis indicated that E2F3 primarily modulates critical processes like amino acid and lipid *** findings suggest that E2F3 likely regulates growth in the dwarf surf clam by influencing amino acid and lipid ***,this study advances our understanding on the function of E2F3 gene in growth regulation in bivalves,providing valuable insights for future research in this field.

关键词： growth regulation E2F3 RNA interference experiment transcriptomic analysis dwarf surf clam Mulinia lateralis bivalve

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Microwave-Assisted Confining Growth and Liquid Exfoliation of sp^(3)-Hybrid Carbon Nitride Nano/Micro-Crystals

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Energy & Environmental Materials 2024年第6期7卷 399-408页

作者： Chenglong Shen Qing Lou Kaikai Liu Guangsong Zheng Runwei Song Jinhao Zang Xigui Yang Xing Li Lin Dong Chongxin Shan Henan key laboratory of Diamond Optoelectronic Materials and Devices Key Laboratory of Material PhysicsMinistry of EducationSchool of Physics and Laboratory of Zhongyuan LightZhengzhou UniversityZhengzhou 450052China

As one promising carbon-based material,sp^(3)-hybrid carbon nitride has been predicted with various novel physicochemical ***,the synthesis of sp^(3)-hybrid carbon nitride is still limited by the nanaoscale,low crystallinity,complex source,and expensive ***,we have presented a facile approach to the sp^(3)-hybrid carbon nitride nano/micro-crystals with microwave-assisted confining growth and liquid ***,the carbon nitride nano/micro-crystals can spontaneously emerge and grow in the microwave-assisted polymerization of citric acid and urea,and the liquid exfoliation can break the bulk disorder polymer to retrieve the highly crystalline carbon nitride nano/*** obtained carbon nitride nano/micro-crystals present superior blue light absorption strength and surprising photoluminescence quantum yields of 57.96%in ethanol and 18.05%in solid *** experimental characterizations and density functional theory calculations reveal that the interface-trapped localized exciton may contribute to the excellent intrinsic light emission capability of carbon nitride nano/micro-crystals and the interparticle staggered stacking will prevent the aggregation-caused-quenching ***,the carbon nitride nano/micro-crystals are demonstrated to be potentially useful as the phosphor medium in light-emitting-diode for interrupting blue light-induced eye *** work paves new light on the synthesis strategy of sp^(3)-hybrid carbon nitride materials and thus may push forward the development of multiple carbon nitride research.

关键词： confining growth density functional theory liquid exfoliation luminescence sp^(3)-hybrid carbon nitride

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Role of self-assembled molecules’anchoring groups for surface defect passivation and dipole modulation in inverted perovskite solar cells

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Chinese Physics B 2024年第10期33卷 108-115页

作者： Xiaoyu Wang Muhammad Faizan Kun Zhou Xinjiang Wang Yuhao Fu Lijun Zhang key laboratory of Superhard Materials College of PhysicsJilin UniversityChangchun 130012China State key laboratory of Integrated Optoelectronics Key Laboratory of Automobile Materials of MOECollege of Materials Science and EngineeringJilin UniversityChangchun 130012China

Inverted perovskite solar cells have gained prominence in industrial advancement due to their easy fabrication,low hysteresis effects,and high *** these advantages,their efficiency is currently limited by excessive defects and poor carrier transport at the perovskite-electrode interface,particularly at the buried interface between the perovskite and transparent conductive oxide(TCO).Recent efforts in the perovskite community have focused on designing novel self-assembled molecules(SAMs)to improve the quality of the buried ***,a notable gap remains in understanding the regulation of atomic-scale interfacial properties of SAMs between the perovskite and TCO *** understanding is crucial,particularly in terms of identifying chemically active anchoring *** this study,we used the star SAM([2-(9H-carbazol-9-yl)ethyl]phosphonic acid)as the base structure to investigate the defect passivation effects of eight common anchoring groups at the perovskite-TCO *** findings indicate that the phosphonic and boric acid groups exhibit notable *** groups fulfill three key criteria:they provide the greatest potential for defect passivation,exhibit stable adsorption with defects,and exert significant regulatory effects on interface *** anchoring groups exhibit enhanced passivation capabilities for defect energy levels due to their superior Lewis base properties,which effectively neutralize local charges near *** various defect types,iodine vacancies are the easiest to passivate,whereas iodine-substituted lead defects are the most challenging to *** study provides comprehensive theoretical insights and inspiration for the design of anchoring groups in SAMs,contributing to the ongoing development of more efficient inverted perovskite solar cells.

关键词： inverted perovskite solar cell defect passivation self-assembled molecule interface engineering first-principles calculation

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Wall temperature effects on the stability of leeward vortices of a blunt inclined cone

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Acta Mechanica Sinica 2024年第7期40卷 29-42页

作者： Ligeng Zhang Bingbing Wan Siwei Dong Jianqiang Chen Xi Chen State key laboratory of Aerodynamics Mianyang 621000China

Streamwise vortex instability is one of the most potent mechanisms for the transition of the three-dimensional boundary *** using the global stability analysis methods,stability characteristics of the leeward vortex over a blunt cone with an angle of attack under a typical wind tunnel condition are studied and are compared to the case with a smaller wall temperature ratio(corresponding to a flight condition).The vortical structure features inward and outward vortices,similar to that in the flight *** the flight condition,the outward vortices appear stronger than the inward vortices,resulting in stronger outer-mode *** the inner mode is heavily stabilized compared to the flight condition,it can still radiate apparent *** acoustic sources are computed based on Lighthill's acoustic analogy,showing that the entropy term measuring the deviation from the isentropic relation is *** Mack second mode is shown to most likely trigger the transition in the flight condition,it is absent in the wind tunnel condition,and a shear-layer mode turns out to be the most dangerous ***,the instability frequencies and growth rates of the wind tunnel case are much smaller than those of the flight case,indicating that wall heating may stabilize the leeward vortices.

关键词： Instability of streamwise vortices Hypersonic boundary layer flow Spatial BiGlobal method PSE3D method

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