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Prediction model on hydrolysis kinetics of phthalate monoester:A density functional theory study

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Journal of Environmental Sciences 2024年第1期135卷 51-58页

作者： Tong Xu Jingwen Chen deming Xia Weihao Tang Jiansheng Cui Chun Liu Shuangjiang Li College of Environmental Science and Engineering Hebei University of Science and TechnologyShijiazhuang 050000China key Laboratory of Industrial Ecology and Environmental Engineering(Ministry of Education) School of Environmental Science and TechnologyDalian University of TechnologyDalian 116024China national-regional Joint Engineering research Center for Soil Pollution Control and remediation in South China Guangdong Key Laboratory of Integrated Agro-environmental Pollution Control and ManagementInstitute of Eco-environmental and Soil SciencesGuangdong Academy of SciencesGuangzhou 510650China

As primary degradation products of phthalate esters,phthalate monoesters(MPEs)have been widely detected in various aquatic environments and drawn growing toxicological concerns.Hydrolysis kinetics that is of importance for assessing environmental persistence of chemicals remain elusive for MPEs.Herein,kinetics of base-catalyzed and neutral hydrolysis for 18 MPEs with different leaving groups was investigated by density functional theory calculation.results indicate that MPEs with leaving groups having p Kaofrefer dissociative transition states.MPEs are more persistent than their parents,and their hydrolysis half-lives were calculated to vary from 3.4 min to 79.2 years(p H=7–9).A quantitative structure-activity relationship model was developed for predicting the hydrolysis kinetics parameters.It was found that p Kaof the leaving groups and electronegativity of the MPEs are key factors determining the hydrolysis kinetics.This work may lay a theoretical foundation for better understanding the chemical process that governs MPE persistence in aquatic environments.

关键词： Phthalate monoesters Phthalate esters Hydrolysis density functional theory Quantitative structure-activity relationship

Chromosome-level genome assembly of the Asian citrus psyllid,diaphorina citri

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Insect Science 2024年第1期31卷 13-27页

作者： Shuang Lei Shi-Jiang Yu Qi Pan Li-Li ding Si-Chen Li Lu-Yan Cheng Shu-Qi Wang Bing-Hai Lou Jun He Cui-Yun Lei Lin Cong Hao-Qiang Liu Xue-Feng Wang Chun ran Citrus research Institute Southwest University/Chinese Academy of Agricultural SciencesNational Engineering Research Center for CitrusChongqingChina

diaphorina citri is a global citrus pest.As a vector insect,it can transmit the causative agents of citrus huanglongbing,causing irreversible losses to the citrus industry.The acquisition of genomic information can provide a molecular genetic basis for effective control of d.citri.Here,the dNBSEQ™,Oxford Nanopore Technologies,and Hi-C technologies are applied to generate a high-quality chromosome-level genome of d.citri.The genome size of d.citri was 523.78 Mb with a scaffold N50 of 47.05 Mb distributed on 13 chromosomes.A total of 250.64 Mb(47.85%)repeat sequences and 24048 protein-coding genes were predicted.Genome resequencing of female and male individuals indicated that the sex chromosome system of d.citri is XO.Phylogenetic analysis demonstrated that d.citri and Pachypsylla venusta,which separated from their most recent common ancestor about 336.62 million years ago,were the most closely related.Additionally,we identified genes potentially involved in detoxification metabolism,pathogen transmission,and honeydew secretion for further investigation.The high-quality genome provides an important reference for developing effective management strategies of d.citri.

关键词： Asian citrus psyllid chromosome-level genome comparative genomics cytochrome P450 detoxification Huanglongbing

Soil inorganic amendments produce safe rice by reducing the transfer of Cd and increasing key amino acids in brown rice

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Journal of Environmental Sciences 2024年第2期136卷 121-132页

作者： Fanyi Kong Shenggao Lu Zhejiang Provincial key Laboratory of Agricultural resources and Environment Key Laboratory of Environmental Remediation and Ecosystem HealthMinistry of EducationCollege of Environmental and Resource SciencesZhejiang UniversityHangzhou 310058China

The digestibility of cadmium(Cd)in brown rice is directly related to amino acid metabolism in rice and human health.In our field study,three kinds of alkaline calcium-rich soil inorganic amendments(SIAs)at three dosages were applied to produce safe rice and improve the quality of rice in Cd-contaminated paddy.With the increased application of SIA,Cd content in iron plaque on rice root significantly increased,the transfer of Cd from rice root to grain significantly decreased,and then Cd content in brown rice decreased synchronously.The vitro digestibility of Cd in brown rice was estimated by a physiologically based extraction test.results showed that more than 70%of Cd in brown rice could be digested by simulated gastrointestinal juice.Based on the total and digestible Cd contents in brown rice to evaluate the health risk,the application of 2.25 ton SIA/ha could produce safe rice in acidic slightly Cd-contaminated paddy soils.The amino acids(AAs)in brown rice were determined by high-performance liquid chromatography.The contents of 5 key AAs(KAAs)that actively respond to environmental changes increased significantly with the increased application of SIA.The structural equation model indicated that KAAs could be affected by the Cd translocation capacity from rice root to grain,and consequently altered the ratio of indigestible Cd in brown rice.The formation of indigestible KAAs-Cd complexes by combining KAAs(phenylalanine,leucine,histidine,glutamine,and asparagine)with Cd in brown rice could be considered a potential mechanism for reducing the digestibility of Cd.

关键词： Cadmium digestibility Soil inorganic amendments Safe rice Amino acid Priming effect Health risk

Full sexual maturity-cycle exposure to environmentally relevant concentrations of 17β-estradiol decreases reproductive capacity of zebrafish

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Journal of Environmental Sciences 2024年第3期137卷 580-592页

作者： Yongkang Zhang Yuanjun Jiang Qian Sun Meng Li Sheng Chen Jingyu Liang Chunsheng Liu College of Fisheries Huazhong Agricultural UniversityWuhan 430070China School of Environmental Studies China University of GeosciencesWuhan 430074China

17β-Estradiol(E2)has been widely detected in natural water and treatment with E2 induces potential endocrine disrupting effects in fish.However,effects on fish fecundity and steroid system after treatment with environmentally relevant concentrations of E2 for the full sexual maturation cycle remain unclear.In this study,zebrafish were treatment with 0,10 or100 ng/L E2 from embryo to adult stage,and effects on gonadal development and differentiation,steroid hormone levels,transcription of genes associated with the hypothalamic-pituitary-gonadal-liver(HPG)axis in adults and fertilization rate of offspring were assessed.The results showed that treatment with E2 lead to increased number of feminization in zebrafish.In females,E2 decreased cumulative amount of spawning and inhibited the maturation of oocyte.In males,E2 inhibited the maturation and motility of sperm,as well as decreased the movement speed of sperm.These adverse effects on sperm might be responsible for the reduced fertilization observed in offspring.In addition,treatment with E2 changed the levels of steroid hormones in zebrafish gonad and altered the transcriptional levels of genes associated with HPG axis,which is responsible for the regulation of germ cells maturation and gonadal development in zebrafish.Overall,these results suggested that treatment with environmentally relevant concentrations of E2 for the full sexual maturity cycle resulted in adverse effects on reproduction in zebrafish.

关键词： Environmental estrogen Zebrafish Fecundity Gonadal development Endocrine disruption

deciphering and integrating invariants for neural operator learning with various physical mechanisms

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national Science review 2024年第4期11卷 111-122页

作者： rui Zhang Qi Meng Zhi-Ming Ma Academy of Mathematics and Systems Science Chinese Academy of Sciences(CAS) Microsoft research

Neural operators have been explored as surrogate models for simulating physical systems to overcome the limitations of traditional partial differential equation(PdE) solvers. However, most existing operator learning methods assume that the data originate from a single physical mechanism, limiting their applicability and performance in more realistic scenarios. To this end, we propose the physical invariant attention neural operator(PIANO) to decipher and integrate the physical invariants for operator learning from the PdE series with various physical mechanisms. PIANO employs self-supervised learning to extract physical knowledge and attention mechanisms to integrate them into dynamic convolutional layers.Compared to existing techniques, PIANO can reduce the relative error by 13.6%–82.2% on PdE forecasting tasks across varying coefficients, forces or boundary conditions. Additionally, varied downstream tasks reveal that the PI embeddings deciphered by PIANO align well with the underlying invariants in the PdE systems, verifying the physical significance of PIANO.

关键词： neural operator PdE solver contrastive learning physical invariants

Understanding the initial use stage of cement mortar lining in drinking water distribution systems:Silicon and aluminum as stability indicators

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Journal of Environmental Sciences 2024年第1期135卷 495-505页

作者： Qiaozhi Liu Yuan Zhuang Guiwei Li Yao Zhang Marc A.Edwards Baoyou Shi key Laboratory of drinking Water Science and technology Research Center for Eco-Environmental SciencesChinese Academy of SciencesBeijing 100085China University of Chinese Academy of Sciences Beijing 100049China Civil and Environmental Engineering Virginia TechBlacksburgVA 24061USA

The cement mortar lining(CML)of commonly used ductile iron pipes can severely deteriorate the drinking water quality at the initial stage of use,but the behavioral characteristics of different elements release from the CML in this stage is still unclear.In this study,dynamic immersion experiments with new cement mortar lined ductile iron pipe reactors were conducted under different feed water hardness and alkalinity conditions.The results showed that the release of alkaline substances from the CML at the initial stage of use could strongly influence the pH of water,which consequently greatly impacted the release/precipitation behaviors of calcium,aluminum and silicon.The pH and aluminum concentration of the effluent water could reach 11.5 and 700μg/L within 24 hr of hydraulic retention time,respectively,under conditions of relatively lower hardness and alkalinity.due to the pH elevation,calcium carbonate precipitation could occur even at much lower feed water alkalinity.Whereas the aluminum and silicon could keep release from the CML in soluble form at different hardness and alkalinity levels,and their release rate depended on the amount of calcium carbonate precipitation.Thus,aluminum and silicon were more suitable as indicators of the corrosion intensity at the initial stage of CML use rather than the traditional calcium carbonate precipitation potential.Appropriate feed water hardness and alkalinity levels for mitigating the initial intense corrosion of CML were proposed:hardness>40 mg/L(CaCO_(3)),alkalinity>100 mg/L(CaCO_(3)).

关键词： Cement mortar lining Hardness Alkalinity Elemental release drinking water supply

Flexible pressure sensors with ultrahigh stress tolerance enabled by periodic microslits

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Microsystems & Nanoengineering 2024年第1期10卷 301-311页

作者： Song Wang Chenying Wang Yifan Zhao Yujing Zhang Yaxin Zhang Xiangyue Xu Qijing Lin Kai Yao Yuheng Wang Feng Han Yu Sun Zhuangde Jiang State key Laboratory for Manufacturing Systems Engineering International Joint Laboratory for Micro/Nano Manufacturing and Measurement TechnologiesSchool of Mechanical EngineeringXi’an Jiaotong UniversityXi’anChina State key Laboratory for Manufacturing Systems Engineering International Joint Laboratory for Micro/Nano Manufacturing and Measurement TechnologiesSchool of Instrument Science and TechnologyXi’an Jiaotong UniversityXi’anChina The Faculty of Electrical Engineering and Computer Science Ningbo UniversityNingboChina department of Mechanical and Industrial Engineering University of TorontoTorontoCanada

Stress tolerance plays a vital role in ensuring the effectiveness of piezoresistive sensing films used in flexible pressure sensors.However,existing methods for enhancing stress tolerance employ dome-shaped,wrinkle-shaped,and pyramidal-shaped microstructures in intricate molding and demolding processes,which introduce significant fabrication challenges and limit the sensing performance.To address these shortcomings,this paper presents periodic microslits in a sensing film made of multiwalled carbon nanotubes and polydimethylsiloxane to realize ultrahigh stress tolerance with a theoretical maximum of 2.477 MPa and a sensitivity of 18.092 kPa−1.The periodic microslits permit extensive deformation under high pressure(e.g.,400 kPa)to widen the detection range.Moreover,the periodic microslits also enhance the sensitivity based on simultaneously exhibiting multiple synapses within the sensing interface and between the periodic sensing cells.The proposed solution is verified by experiments using sensors based on the microslit strategy for wind direction detection,robot movement sensing,and human health monitoring.In these experiments,vehicle load detection is achieved for ultrahigh pressure sensing under an ultrahigh pressure of over 400 kPa and a ratio of the contact area to the total area of 32.74%.The results indicate that the proposed microslit strategy can achieve ultrahigh stress tolerance while simplifying the fabrication complexity of preparing microstructure sensing films.

关键词： robot shaped stress

Multimodal Nature of the Single-cell Primate Brain Atlas:Morphology,Transcriptome,Electrophysiology,and Connectivity

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Neuroscience Bulletin 2024年第4期40卷 517-532页

作者： Yuhui Shen Mingting Shao Zhao-Zhe Hao Mengyao Huang Nana Xu Sheng Liu State key Laboratory of Ophthalmology Zhongshan Ophthalmic CenterSun Yat-sen UniversityGuangdong Provincial Key Laboratory of Ophthalmology and Visual ScienceGuangzhou510060China Guangdong Province key Laboratory of Brain Function and disease Guangzhou510080China

Primates exhibit complex brain structures that augment cognitive function.The neocortex fulfills high-cognitive functions through billions of connected neurons.These neurons have distinct transcriptomic,morphological,and electrophysiological properties,and their connectivity principles vary.These features endow the primate brain atlas with a multimodal nature.The recent integration of next-generation sequencing with modified patch-clamp techniques is revolutionizing the way to census the primate neocortex,enabling a multimodal neuronal atlas to be established in great detail:(1)single-cell/single-nucleus rNA-seq technology establishes high-throughput transcriptomic references,covering all major transcriptomic cell types;(2)patch-seq links the morphological and electrophysiological features to the transcriptomic reference;(3)multicell patch-clamp delineates the principles of local connectivity.Here,we review the applications of these technologies in the primate neocortex and discuss the current advances and tentative gaps for a comprehensive understanding of the primate neocortex.

关键词： Neuron Brain atlas Patch-seq Connectivity Primate

High-efficiency crystalline white organic lightemitting diodes

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Light(Science & Applications) 2024年第4期13卷 747-759页

作者： Yijun Liu Feng Zhu Yue Wang donghang Yan State key Laboratory of Polymer Physics and Chemistry Changchun Institute of Applied ChemistryChinese Academy of SciencesChangchun 130022China. School of Applied Chemistry and Engineering University of Science and Technology of ChinaHefei 230026China. State key Laboratory of Supramolecular Structure and Materials Jilin UniversityChangchun 130012China

Crystalline white organic light-emitting diodes(C-WOLEds)are promising candidates for lighting and display applications.It is urgently necessary,however,to develop energy-saving and high-efficiency C-WOLEds that have stable and powerful emission to meet commercial demands.Here,we report a crystalline host matrix(CHM)with embedded nanoaggregates(NA)structure for developing high-performance C-WOLEds by employing a thermally activated delayed fluorescence(TAdF)material and orange phosphorescent dopants(Phos.-d).The CHM-TAdFNA-d WOLEd exhibit a remarkable EQE of 12.8%,which is the highest performance WOLEds based on crystalline materials.The device has a quick formation of excitons and a well-designed energy transfer process,and possesses a fast ramping of luminance and current density.Compared to recently reported high-performance WOLEds based on amorphous material route,the C-WOLEd achieves a low series-resistance Joule-heat loss ratio and an enhanced photon output,demonstrating its significant potential in developing the next-generation WOLEds.

关键词： diodes dopant crystalline