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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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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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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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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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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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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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Non-destructive detection strategy of maize seed vigor based on seed phenotyping and the potential for accelerating breeding

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Journal of advanced Research 2025年

作者： Tu, Keling Wen, Shaozhe Xu, Yanan He, Hongju Li, He Xu, Rugen Guo, Baojian Sun, Chengming Gu, Riliang Sun, Qun College of Agronomy and Biotechnology China Agricultural University/ The Innovation Center (Beijing) of Crop Seeds Whole-Process Technology Research of Ministry of Agriculture and Rural Affairs/ Beijing Key Laboratory of Crop Genetic Improvement Beijing 100193 China Jiangsu Key Laboratory of Crop Genetics and Physiology/ Key Laboratory of Plant Functional Genomics of the Ministry of Education/ Jiangsu Key Laboratory of Crop Genomics and Molecular Breeding (Agricultural College of Yangzhou University) Jiangsu Co-Innovation Center for Modern Production Technology of Grain Crops Yangzhou University Yangzhou 225009 China Agricultural Production Safety and Environmental Protection Engineering Technology Research Center of Jiangsu Province/ School of Landscape Architecture and Horticulture Yangzhou Polytechnic College Yangzhou 225009 China Institute of Agri-Food Processing and Nutrition Beijing Academy of Agriculture and Forestry Sciences Beijing 100097 China Joint Research Institute of China Agricultural University in Aksu Aksu China

Introduction: Seeds are fundamental to agricultural production, and their vigor affects seedling quality, quantity, and crop yield. Accurate vigor assessment methods are crucial for agricultural productivity. Objectives: Traditional seed vigor testing and phenotypic trait acquisition methods are complex, time-consuming, or destructive. Thus, this study aims to develop a non-destructive method for assessing maize seed vigor based on seed phenotyping and to delve into the underlying mechanism of this method. Methods: Utilizing 368 maize inbred lines with diverse genetic backgrounds as research material, the cold-soaking germination percentage, closely related to the field emergence percentage, was selected to evaluate seed vigor. High and low-vigor groups were ultimately obtained through mixed grouping based on the consistent performance of seeds harvested across years. Subsequently, non-destructive techniques such as hyperspectral imaging, machine vision, and gas chromatography with ion mobility spectrometry, along with machine learning, were employed to establish models for distinguishing high and low-vigor maize seeds in their natural state. After determining the optimal strategy, key phenotypic features were identified for relevant genetic and metabolic analyses to elucidate the effectiveness of the seed vigor testing model. Results: Among the evaluated methods, the machine vision-based emerged as the optimal seed vigor detection method (accuracy ≈ 90%). Subsequently, four key features (B_mean, b_mean, S_mean, and b_std) were selected for genome-wide association analysis, revealing two confident candidate genes involved in hormone regulation affecting seed germination. Further investigations confirmed significant differences in several endogenous hormones’ levels and flavonoid, chlorophyll, and anthocyanidin content between high and low-vigor maize seeds. Conclusion: This study validates a reliable, non-destructive seed vigor detection model supported by genetic a

关键词： Genetic analysis Machine learning Maize seed vigor Metabolic profiling Non-destructive testing Phenotypic traits

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Exfoliated multi-layered graphene anode with the broadened delithiation voltage plateau below 0.5 V

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Journal of Energy Chemistry 2020年第10期29卷 233-242页

作者： Xinlong Ma Xinyu Song Yushu Tang Enzuo Liu Chenggen Xu Chuanlei Qi Yun Li Jinsen Gao Yongfeng Li State Key Laboratory of Heavy Oil Processing China University of PetroleumBeijing 102249China Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province Yancheng Institute of TechnologyYancheng 224051JiangsuChina School of Materials Science and Engineering and Tianjin Key Laboratory of Composites and Functional Materials Tianjin UniversityTianjin 300072China

The commercial graphite(CG)is the conventional anode material for lithium ion batteries(LIBs)due to its low delithiation voltage plateau(below 0.5 V)and extraordinary ***,the further promotion of energy density of LIBs is restricted by the limited capacity below 0.5 V of ***,based on the supercritical CO2 exfoliation technique,the production of multi-layered graphene(MLG)is achieved from the pilot scale production *** great merit of the exfoliated MLG anode is that the voltage plateau below 0.5 V is broadened obviously as compared to those of natural graphite and ***,no obvious lithium dendrites are observed for MLG during the lithiation *** large delithiation capacity under the low voltage plateau of MLG is mainly benefited from the combination of Li intercalation and boundary storage mechanism,which is further confirmed by the density functional theory *** LiFePO4/MLG full cell can afford the satisfactory electrochemical property with respect to the capacity,energy density and ultralong cycling stability(90%capacity retention after 500 cycles at 2 C),significantly better than that of LiFePO4/***,this developed technique not only dedicates to producing the high-performance anode for LIBs but also opens a door for the mass production of MLG in the industrial scale.

关键词： Multi-layered graphene Supercritical CO2 exfoliation Anode Broadened delithiation voltage plateau Intercalation and boundary storage

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Hierarchically porous carbon foams for electric double layer capacitors

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Nano Research 2016年第10期9卷 2875-2888页

作者： Feng Zhan Tianyu Liu Guihua Hou Tianyi Kou Lu Yue Rongfeng Guan Yat Li Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province Yancheng Institute of Technology Yancheng 224051 China Department of Chemistry and Biochemistry University of California Santa Cruz 1156 High Street Santa Cruz CA 95064 USA

The growing demand for portable electronic devices means that lightweight power sources are increasingly sought after. Electric double layer capacitors （EDLCs） are promising candidates for use in lightweight power sources due to their high power densities and outstanding charge/discharge cycling stabilities. Three-dimensional （3D） self-supporting carbon-based materials have been extensively studied for use in lightweight EDLCs. Yet, a major challenge for 3D carbon electrodes is the limited ion diffusion rate in their internal spaces. To address this limitation, hierarchically porous 3D structures that provide additional channels for internal ion diffusion have been proposed. Herein, we report a new chemical method for the synthesis of an ultralight （9.92 mg/cm3） 3D porous carbon foam （PCF） involving carbonization of a glutaraldehyde- cross-linked chitosan aerogel in the presence of potassium carbonate. Electron microscopy images reveal that the carbon foam is an interconnected network of carbon sheets containing uniformly dispersed macropores. In addition, Brunauer-Emmett-Teller measurements confirm the hierarchically porous structure. Electrochemical data show that the PCF electrode can achieve an outstanding gravimetric capacitance of 246.5 F/g at a current density of 0.5 A/g, and a remarkable capacity retention of 67.5% was observed when the current density was increased from 0.5 to 100A/g. A quasi-solid-state symmetric supercapacitor was fabricated via assembly of two pieces of the new PCF and was found to deliver an ultra-high power density of 25 kW/kg at an energy density of 2.8 Wh/kg. This study demonstrates the synthesis of an ultralight and hierarchically porous carbon foam with high capacitive performance.

关键词： hierarchically porouss tructure glutaraldehyde-crosslinked chitosan light weight carbon foam electrical double layer capacitors

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An Allochroic Molecular Cage Switch for Sensing and Capturing Organic Pollutants

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Chemical Research in Chinese Universities 2023年第2期39卷 310-317页

作者： JIA Yin FENG Fanda SONG Xinyu SHI Zhiqiang SUN Lin JIANG Ruiyu TANG Lanqin ZHANG Lei Key Laboratory for Advanced Technology in Environmental Protection of Jiangsu Province Yancheng Institute of TechnologyYancheng224051China State Key Laboratory of Coordination Chemistry Nanjing National Laboratory of MicrostructuresSchool of Chemistry and Chemical EngineeringNanjing UniversityNanjing210093China

The adsorption method is considered to be one of the most promising organic pollutants emission reduction *** design and synthesis of high-performance porous adsorbents are one of the most important but challenging *** this work,we constructed a new class of porous molecular cage switches by a simple reaction using phenolphthalein as the raw *** molecular cage switches displayed interesting on-off behavior towards organic guests,which is highly responding to organic pollutants with rapid color change and is also able to adsorb these organic pollutants through an open-to-close *** molecular cage switch also has excellent regenerative cycling properties and water resistance,which is expected to be employed in the handling of organic pollutants in the future.

关键词： Porous organic cage Molecular switch Phenolphthalein Organic pollutant Sensor

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