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Effective prediction of organosilicon molecular structures and risks in aquatic environment with machine learning

Science of the Total environment 2025年 959卷 178320页

作者： Cao, Shengyu Tian, Youliang Zhao, Rusong Gu, Wen Tang, Song Xu, Lin Cai, Yaqi State Key Laboratory of Environmental Chemistry and Ecotoxicology Research Center for Eco-Environmental Sciences Chinese Academy of Sciences Beijing100085 China School of Environment Hangzhou Institute for Advanced Study UCAS Hangzhou330106 China Guizhou Environmental Scientific Research and Design Institute Guizhou Guiyang550081 China Shandong Analysis and Test Center Key Laboratory for Applied Technology of Sophisticated Analytical Instruments of Shandong Province Jinan250014 China China CDC Key Laboratory of Environment and Population Health National Institute of Environmental Health Chinese Center for Disease Control and Prevention Beijing100021 China Center for Global Health School of Public Health Nanjing Medical University Jiangsu Nanjing211166 China

Until now, mass spectrometry databases lack molecular information of most organosilicon oligomers, and risk models needing accurate molecular descriptors are unavailable for these emerging contaminants with thousands of monomers. To address this issue, based on molecular/fragment ions and relative abundance from GC-Orbitrap-MS, this study developed appropriate classification (accuracies = 0.750–0.804) and regression (MSE = 0.008–0.014) models through neural network and support vector framework for organosilicon main/branch chain structures, which were subsequently used for speculating their persistent, bio-accumulative and toxic (PBT) potentials with neural networks (MSE = 0.002–0.017). By these methods, 116 oligomers [with 1–7 Si atoms, Si[sbnd]O (68.6 %) or C[sbnd]C (31.4 %) backbones, cyclic (14.7 %) or linear (85.3 %) structure, and six kinds of branch groups] were identified in waters from 21 Chinese cities, where hazard indices of total organosilicons were larger than 1 in 17 cities, with 5–43 oligomers first found in rivers showing persistent, bio-accumulative or toxic potential. Characteristic oligomers indicated dyeing, textile, and petrochemical industries making major contribution (13.1–34.8 %) to local organosilicon emission, and petrochemical industry was first found as ubiquitous source of nationwide organosilicon distribution. This study provided valuable methodology for risk assessment of organosilicons and also other chemicals lacking MS database. © 2024 Elsevier B.V.

关键词： Organosilicon

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Preparation of CoO/SnO_(2)@NC/S composite as high-stability cathode material for lithium-sulfur batteries

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International Journal of Minerals,Metallurgy and Materials 2021年第10期28卷 1647-1655页

作者： Meng-ting Duan Meng-rong Wu Kai Xue Zheng-xu Bian Jing Shi Xing-mei Guo Fu Cao Jun-hao Zhang Qing-hong Kong Feng Zhang School of Environmental and Chemical Engineering Jiangsu University of Science and TechnologyZhenjiang 212003China School of the Environment and Safety Engineering Jiangsu UniversityZhenjiang 212013China Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province Yancheng Institute of TechnologyYancheng 224051China

To improve the sulfur loading capacity of lithium-sulfur batteries(Li-S batteries)cathode and avoid the inevitable“shuttle effect”,hollow N doped carbon coated CoO/SnO_(2)(CoO/SnO_(2)@NC)composite has been designed and prepared by a hydrothermal-calcination *** specific surface area of CoO/SnO_(2)@NC composite is 85.464 m2·g^(-1),and the pore volume is 0.1189 cm3·g^(-1).The hollow core-shell structure as a carrier has a sulfur loading amount of 66.10%.The initial specific capacity of the assembled Li-S batteries is 395.7 mAh·g^(-1) at 0.2 C,which maintains 302.7 mAh·g^(-1) after 400 *** the rate increases to 2.5 C,the specific capacity still has 221.2 mAh·g^(-1).The excellent lithium storage performance is attributed to the core-shell structure with high specific surface area and *** structure effectively increases the sulfur loading,enhances the chemical adsorption of lithium polysulfides,and reduces direct contact between CoO/SnO_(2) and the electrolyte.

关键词： hydrothermal-calcination method CoO/SnO_(2)@NC composite lithium-sulfur battery cycling stability

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Adsorption simulation of sulfur oxide on the surface of metal

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Journal of Chemical and Pharmaceutical Research 2014年第3期6卷 949-954页

作者： Jiang, Ruiyu Lan, Dengyang Chen, Chao Zhu, Tao Yang, Fanfan Zhang, Jinhong Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province Yancheng Institute of Technology Yancheng China Qingdao China

An appropriate adsorption model was established by using the Canonical Ensemble Monte Carlo method, and several characters of SO2, SO3 on different metal surfaces have been simulated including adsorption site, adsorption micro-configuration and the energy structure. As can be seen from the simulated results, single component of SO2adsorbed on MgO(200) crystal surface has better adsorption properties, meanwhile SO3 molecules mainly adsorbes near the crystal surface of the aluminum atoms. Sulfur dioxide on MgO(200) crystal surface has a great influence on the adsorption site of sulfur trioxide, which makes the spaces between SO3 and MgO(200) crystal surface shorter.

关键词： Adsorption

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Fabricating titanium dioxide/N-doped carbon nanofibers as advanced interlayer for improving cycling reversibility of lithium-sulfur batteries

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Chinese Journal of Chemical Engineering 2022年第12期52卷 88-94页

作者： Xingmei Guo Jinfeng Xie Jing Wang Shangqing Sun Feng Zhang Fu Cao Yuanjun Liu Xiangjun Zheng Junhao Zhang Qinghong Kong School of Environmental and Chemical Engineering Jiangsu University of Science and TechnologyZhenjiang 212003China Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province Yancheng Institute of TechnologyYancheng 224051China School of the Environment and Safety Engineering Jiangsu UniversityZhenjiang 212013China

"Shuttle effect" is detrimental for maintaining the high capacity and cycling reversibility of lithium-sulfur batteries(LSBs).To inhibit polysulfide migration,N-doped carbon nanofibers(N-CNFs) membrane comprising TiO_(2)nanoparticles(TiO_(2)/N-CNFs) is fabricated using an electrospinning-calcination method and further applied as interlayer in *** TiO_(2)/N-CNFs interlayer helps the battery to deliver a high specific capacity of 1155.2 mA·h·g^(-1)at 0.2 C with high Coulombic efficiency,good rate capability and *** cycling at 0.5 C,a capacity retention rate of 62.4% is achieved over 300 cycles,which is higher than that of CNFs and TiO_(2)/CNFs *** excellent performance should mainly be attributed to the alleviated "shuttle effect" deriving from high polysulfide trapping ability of TiO_(2)nanoparticles and N heteroatoms in interwoven CNFs.

关键词： TiO_(2)/N-CNFs interlayer Composites Microstructure Adsorption Lithium-sulfur battery Shuttle effect

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Three-Terminal Transport of Nonsymmetric T-Shaped Graphene Nanoribbons

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Journal of Donghua University(English Edition) 2013年第2期30卷 137-140页

作者：徐宁许宁 Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province Yancheng Institute of Technology Department of Physics Yancheng Institute of Technology

In order to explore the transport properties of nonsymmetric three-terminal T-shaped graphene nanoribbons (GNRs) devices,the nonequilibrium Green's function method and Landauer-Buttiker formula were adopted. It shows that the transport properties of T-shaped GNRs are highly sensitive to the details of the leads. The T-shaped GNRs show metallic characteristics when electrons transmit from the metallic GNRs lead to the metallic GNRs lead, while the T-shaped GNRs show semiconducting characteristics when electrons transmit from the metallic GNRs lead to the semiconducting GNRs lead. The conductance between the random two leads can be adjusted by varying the size of the leads.

关键词： graphene nanoribbons( GNRs ) Green's function method conductance

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Fabrication of carbon nanotube neuromorphic thin film transistor arrays and their applications for flexible olfactory-visual multisensory synergy recognition

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International Journal of Extreme Manufacturing 2025年第1期7卷 555-565页

作者： Nianzi Sui Kaixiang Kang Min Li Dan Zhang Benxiang Li Shuangshuang Shao Hua Wang Jianwen Zhao School of Nano-Tech and Nano-Bionics University of Science and Technology of ChinaNo.398 Ruoshui RoadSuzhou Industrial ParkSuzhouJiangsu Province 215123People’s Republic of China Key Laboratory of Semiconductor Display Materials and Chips Division of Nanodevices and Related NanomaterialsSuzhou Institute of Nano-Tech and Nano-BionicsChinese Academy of SciencesNo.398 Ruoshui RoadSuzhou Industrial ParkSuzhouJiangsu Province 215123People’s Republic of China School of the Environment and Safety Engineering Jiangsu UniversityZhenjiang212013 JiangsuPeople’s Republic of China Key Laboratory of Interface Science and Engineering in Advanced Materials of Ministry of Education Taiyuan University of TechnologyNO.79Yingze West Main StreetTaiyuanShanxi Province 030024People’s Republic of China

Artificial multisensory devices play a key role in human-computer interaction in the field of artificial intelligence(AI).In this work,we have designed and constructed a novel olfactory-visual bimodal neuromorphic carbon nanotube thin film transistor(TFT)arrays for artificial olfactory-visual multisensory synergy recognition with a very low power consumption of 25 aJ for a single pulse,employing semiconducting single-walled carbon nanotubes(sc-SWCNTs)as channel materials and gas sensitive materials,and poly[[4,8-bis[5-(2-ethylhexyl)-2-thienyl]benzo[1,2-b:4,5-b0]dithiophene-2,6-diyl]-2,5-thiophenediyl-[5,7-bis(2-ethylhexyl)-4,8-dioxo-4H,8H-benzo[1,2-c:4,5-c0]dithio-phene-1,3-diyl]](PBDB-T)as the photosensitive *** is noted that it is the first time to realize the simulation of olfactory and visual senses(from 280 nm to 650 nm)with the wide operating temperature range(0-150℃)in a single SWCNT TFT device and successfully simulate the recovery of olfactory senses after COVID-19 by olfactory-visual ***,our SWCNT neuromorphic TFT devices with a high IOn/IOff ratio(up to 10^(6))at a low operating voltage(−2 to 0.5 V)can mimic not only the basic biological synaptic functions of olfaction and vision(such as paired-pulse facilitation,short-term plasticity,and long-term plasticity),but also optical wireless communication by Morse *** proposed multisensory,broadband light-responsive,low-power synaptic devices provide great potential for developing AI robots to face complex external environments.

关键词： carbon nanotube photosensitive polymers neuromorphic transistors olfactory-visual multisensory synergy recognition

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Watermelon-like multicore-shell Fe(PO_(3))_(2)@carbon nanocapsule anode to construct an all iron phosphate-based sodium ion battery

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Nano Research 2022年第10期15卷 9026-9037页

作者： Lu Yue Jingyu Zhang Meng Kong Kai Li Wenhui Zhang Xiaotian Guo Mengmeng Xiao Feng Zhang Huan Pang Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province Yancheng Institute of TechnologyYancheng 224051China School of Chemistry and Chemical Engineering Yangzhou UniversityYangzhou 225009China

Rechargeable sodium ion battery(SIB)has attracted much attention ***,the deficiency of high-performance electrode materials limits its commercial *** new cost-effective,high safe electrode materials and full battery matching technology is an important direction of future *** this work,a novel watermelon-like multicore-shell Fe(PO_(3))_(2)@C nanocapsule anode material is designed via a facile and eco-friendly process for high performance ***(PO_(3))_(2)@C composite anode exhibits remarkable electrochemical performances for SIB,showing high sodium storage capacity(452 mAh·g^(-1) at 0.2 A·g^(-1)),good rate(235 mAh·g^(-1) at 10 A·g^(-1)),stable long-term cycling life(210 mAh·g^(-1) over 2,000 cycles under 5 A·g^(-1)),and superior high-low temperature ***,a new type all iron-based phosphate full battery with high specific capacity is constructed,which can output initial capacity of 309 mAh·g^(-1) and a high energy density of 254,107,and 82 Wh·kg^(-1) at the power density of 186,917,and 1,640 W·kg^(-1) at room *** exceptional performance of multicoreshell Fe(PO_(3))_(2)@C nanocapsule structure can be ascribed to the large specific surface,good structure stability,high conductivity,as well as the multiple layer protection for superior electron/ion transportation.

关键词： Fe(PO_(3))_(2)anode watermelon-like multicore-shell composite electrochemical performance sodium ion battery

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A review of existing and emerging binders for silicon anodic Li-ion batteries

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Nano Research 2023年第5期16卷 6736-6752页

作者： Yanxiu Liu Rong Shao Ruiyu Jiang Xinyu Song Zhong Jin Lin Sun Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province School of Chemistry and Chemical EngineeringYancheng Institute of TechnologyYancheng 224051China State Key Laboratory of Coordination Chemistry MOE Key Laboratory of Mesoscopic ChmistryMOE Key laboratory of High Performance Polymer Materials and TechnologyJiangsu Key laboratory of Advanced Organic MaterialsSchool of Chemistry and Chemical EngineeringNanjing UniversityNanjing 210023China

Silicon anodes have been extensively studied as a potential alternative to graphite ones for Li-ion ***,their commercial application is limited by the issues of the poor structural and interfacial *** this regard,one of the key strategies for fully exploiting the capacity potential of Si-based anodes is to design robust conductive binder *** the amount of binder in the electrode is small,it is,however,considered as a critical component of Si-based anodes for Li-ion *** this review,a brief summary is given from the structural and functional aspects of the existing binders for Si *** particular,three-dimensional and multifunctional polymeric binders with excellent electrical conductivity,flexibility,adhesion prepared by chemical bonding,electrostatic and coordination interactions have become the focus of research,are expected to accelerate the practical application of silicon ***,some suggestions for the future development of Si anodic binders are put forward.

关键词： lithium ion battery silicon anode binder design interface cycle stability

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Stabilizing porous micro-sized silicon anodes via construction of tough composite interface networks for high-energy-density lithium-ion batteries

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Nano Research 2024年第11期17卷 9737-9745页

作者： Lin Sun Yang Liu Liyan Wang Zhidong Chen Zhong Jin Key Laboratory for Advanced Technology in Envirnmental Protection of Jiangsu Province School of Chemistry and Chemical Engineering Yancheng Institute of Technology Yancheng 224051 China School of Petrochemical Engineering Changzhou University Changzhou 213164 China State Key Laboratory of Coordination Chemistry MOE Key Laboratory of Mesoscopic Chemistry MOE Key Laboratory of High Performance Polymer Materials and Technology Jiangsu Key Laboratory of Advanced Organic Materials School of Chemistry and Chemical Engineering Nanjing University Nanjing 210023 China

Compared to nanostructured Si/C materials, micro-sized Si/C anodes for lithium-ion batteries (LIBs) have gained significant attention in recent years due to their higher volumetric energy density, reduced side reactions and low costs. However, they suffer from more severe volume expansion effects, making the construction of stable micro-sized Si/C anode materials crucial. In this study, we proposed a simple wet chemistry method to obtain porous micro-sized silicon (μP-Si) from waste AlSi alloys. Then, the μP-Si@carbon nanotubes (CNT)@C composite anode with high tap density was prepared by wrapping with CNT and coated with polyvinylpyrrolidone (PVP)-derived carbon. Electrochemical tests and finite element (FEM) simulations revealed that the introduction of CNTs and PVP-derived carbon synergistically optimize the stability and overall performance of the μP-Si electrode via construction of tough composite interface networks. As an anode material for LIBs, the μP-Si@CNT@C electrode exhibits boosted reversible capacity (∼ 3500 mAh·g^(−1) at 0.2 A·g^(−1)), lifetime and rate performance compared to pure μP-Si. Further full cell assembly and testing also indicates that μP-Si@CNT@C is a highly promising anode, with potential applications in future advanced LIBs. It is expected that this work can provide valuable insights for the development of micro-sized Si-based anode materials for high-energy-density LIBs.

关键词： micro silicon anode carbon coating carbon nanotube lithium-ion battery

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Effect of Glutinous Rice Flour on Mechanical Properties and Microstructure of Cement-based Materials

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Journal of Wuhan University of technology(Materials Science) 2023年第2期38卷 394-400页

作者： FENG Qi LU Bao WANG Dan Guangxi Key Lab of Road Structure and Materials Guangxi Transportation Science and Technology Group Co.LtdNanning5300007China Key Laboratory for Advanced Technology in Environment Protection of Jiangsu Province Yancheng Institute of TechnologyYancheng224051China Special Glass Key Lab of Hainan Province&State Key Laboratory of Marine Resource Utilization in South China Sea Hainan UniversityHaikou570228China

The mechanism of glutinous rice flour,a kind of natural admixture,on the hydration process,setting time,and microstructure of the Portland cement was *** experimental results show that the glutinous rice flour has an obvious setting retarding effect on cement *** optimal dosage of the glutinous rice flour is 3wt%.In this case,the initial and final setting time of the paste are delayed by 140 and185 min,*** flexural and compressive strengths of the hardened paste are increased by 0.35%and 0.07%after 56 d of *** glutinous rice flour hinders the mineral dissolution process and decreases the concentration of calcium ion at the initial stage of hydration due to the complexation effect,thereby hindering the nucleation and growth of CH and C-S-H phases and prolonging the hydration ***,C-S-H phases combine with the glutinous rice flour to contribute the bonding effect together,which compacts the microstructure of hardened cement pastes at the later hydration stage of cement ***,in-depth investigation on the utilization of glutinous rice flour as the admixture for the Portland cement is expected to be meaningful for the control of hydration exothermic rate and setting time.

关键词： glutinous rice flour cement-based materials mechanical properties setting time

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