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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 Kaof<10 prefer 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

From 0D to 3D:Hierarchical structured high-performance free-standing silicon anodes based on binder-induced topological network architecture

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Journal of Energy Chemistry 2024年第6期93卷 16-23,I0002页

作者： Yihong tong Ruicheng Cao Guanghui xu Yifeng Xia Hongyuan xu Hong Jin Hui xu Xi’an Jiaotong University Suzhou Academy Suzhou 215123JiangsuChina Nano Science and Technology Institute University of Science and Technology of ChinaSuzhou 215123JiangsuChina

Free-standing silicon anodes with high proportion of active materials have aroused great attention;however,the mechanical stability and electrochemical performance are severely suppressed.Herein,to resolve the appeal issues,a free-standing anode with a"corrugated paper"shape on micro-scale and a topological crosslinking network on the submicron and nano-scale is designed.Essentially,an integrated three-dimensional electrode structure is constructed based on robust carbon nanotubes network with firmly anchored SiNPs via forming interlocking junctions.In which,the hierarchical interlocking structure is achieved by directional induction of the binder,which ensures well integration during cycling so that significantly enhances mechanical stability as well as electronic and ionic conductivity of electrodes.Benefiting from it,this anode exhibits outsta nding performance under harsh service conditions including high Si loading,ultrahigh areal capacity(33.2 mA h cm^(-2)),and high/low temperatures(-15-60℃),which significantly extends its practical prospect.Furthermore,the optimization mechanism of this electrode is explored to verify the crack-healing and structure-integration maintaining along cycling via a unique self-stabilization process.Thus,from both the fundamental and engineering views,this strategy offers a promising path to produce high-performance free-standing electrodes for flexible device applications especially facing volume effect challenges.

关键词： Topological network Self-stabilization Flexibility Free-standing Silicon anode

Neutron irradiation influence on high-power thyristor device under fusion environment

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Nuclear Science and Techniques 2024年第4期35卷 65-81页

作者： Wei tong Hua Li Meng xu Zhi-Quan Song Bo Chen School of Electrical Engineering and Automation Hefei University of TechnologyHefei 230009China Institute of Plasma Physics Hefei Institutes of Physical ScienceChinese Academy of SciencesHefei 230031China University of Science and Technology of China Hefei 230026China

Because of their economy and applicability,high-power thyristor devices are widely used in the power supply systems for large fusion devices.When high-dose neutrons produced by deuterium–tritium(D–T)fusion reactions are irradiated on a thyristor device for a long time,the electrical characteristics of the device change,which may eventually cause irreversible damage.In this study,with the thyristor switch of the commutation circuit in the quench protection system(QPS)of a fusion device as the study object,the relationship between the internal physical structure and external electrical parameters of the irradiated thyristor is established.Subsequently,a series of targeted thyristor physical simulations and neutron irradiation experiments are conducted to verify the accuracy of the theoretical analysis.In addition,the effect of irradiated thyristor electrical characteristic changes on the entire QPS is studied by accurate simulation,providing valuable guidelines for the maintenance and renovation of the QPS.

关键词： Fusion device Neutron irradiation effects Thyristor Quench protection

Predicted Critical State Based on Invariance of the Lyapunov Exponent in Dual Spaces

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Chinese Physics Letters 2024年第1期41卷 68-76页

作者：刘通夏旭 Department of Applied Physics School of ScienceNanjing University of Posts and TelecommunicationsNanjing 210003China Academy of Mathematics and System Sciences Chinese Academy of SciencesBeijing 100190China

Critical states in disordered systems,fascinating and subtle eigenstates,have attracted a lot of research interests.However,the nature of critical states is difficult to describe quantitatively,and in general,it cannot predict a system that hosts the critical state.We propose an explicit criterion whereby the Lyapunov exponent of the critical state should be 0 simultaneously in dual spaces,namely the Lyapunov exponent remains invariant under the Fourier transform.With this criterion,we can exactly predict a one-dimensional quasiperiodic model which is not of self-duality,but hosts a large number of critical states.Then,we perform numerical verification of the theoretical prediction and display the self-similarity of the critical state.Due to computational complexity,calculations are not performed for higher dimensional models.However,since the description of extended and localized states by the Lyapunov exponent is universal and dimensionless,utilizing the Lyapunov exponent of dual spaces to describe critical states should also be universal.Finally,we conjecture that some kind of connection exists between the invariance of the Lyapunov exponent and conformal invariance,which can promote the research of critical phenomena.

关键词： state exponent critical

Polarizable Additive with Intermediate Chelation Strength for Stable Aqueous Zinc‑Ion Batteries

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Nano-Micro Letters 2024年第5期16卷 41-55页

作者： Yuting Xia Rongao tong Jingxi Zhang Mingjie xu Gang Shao Hailong Wang Yanhao Dong Chang‑An Wang State Key Lab of New Ceramics and Fine Processing School of Materials Science and EngineeringTsinghua UniversityBeijing 100084People’s Republic of China School of Materials Science and Engineering Zhengzhou UniversityZhengzhou 450001HenanPeople’s Republic of China

Aqueous zinc-ion batteries are promising due to inherent safety,low cost,low toxicity,and high volumetric capacity.However,issues of dendrites and side reactions between zinc metal anode and the electrolyte need to be solved for extended storage and cycle life.Here,we proposed that an electrolyte additive with an intermediate chelation strength of zinc ion—strong enough to exclude water molecules from the zinc metal-electrolyte interface and not too strong to cause a significant energy barrier for zinc ion dissociation—can benefit the electrochemical stability by suppressing hydrogen evolution reaction,overpotential growth,and den-drite formation.Penta-sodium diethylene-triaminepentaacetic acid salt was selected for such a purpose.It has a suitable chelating ability in aqueous solutions to adjust solvation sheath and can be readily polarized under electrical loading conditions to further improve the passivation.Zn||Zn symmetric cells can be stably operated over 3500 h at 1 mA cm^(-2).Zn||NH4V4O10 full cells with the additive show great cycling stability with 84.6%capacity retention after 500 cycles at 1 A g^(-1).Since the additive not only reduces H2 evolution and corrosion but also modifies Zn2+diffusion and deposition,highlyreversible Zn electrodes can be achieved as verified by the experimental results.Our work offers a practical approach to the logical design of reliable electrolytes for high-performance aqueous batteries.

关键词： Aqueous zinc-ion batteries Electrolyte additives DTPA-Na Chelation strength

Enhancing low-resource cross-lingual summarization from noisy data with fine-grained reinforcement learning

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Frontiers of Information Technology & Electronic Engineering 2024年第1期25卷 121-134页

作者： Yuxin HUANG Huailing GU Zhengtao YU Yumeng GAO tong PAN Jialong xu Faculty of Information Engineering and Automation Kunming University of Science and TechnologyKunming 650504China Yunnan Key Laboratory of Artificial Intelligence Kunming University of Science and TechnologyKunming 650504China

Cross-lingual summarization(CLS)is the task of generating a summary in a target language from a document in a source language.Recently,end-to-end CLS models have achieved impressive results using large-scale,high-quality datasets typically constructed by translating monolingual summary corpora into CLS corpora.However,due to the limited performance of low-resource language translation models,translation noise can seriously degrade the performance of these models.In this paper,we propose a fine-grained reinforcement learning approach to address low-resource CLS based on noisy data.We introduce the source language summary as a gold signal to alleviate the impact of the translated noisy target summary.Specifically,we design a reinforcement reward by calculating the word correlation and word missing degree between the source language summary and the generated target language summary,and combine it with cross-entropy loss to optimize the CLS model.To validate the performance of our proposed model,we construct Chinese-Vietnamese and Vietnamese-Chinese CLS datasets.Experimental results show that our proposed model outperforms the baselines in terms of both the ROUGE score and BERTScore.

关键词： Cross-lingual summarization Low-resource language Noisy data Fine-grained reinforcement learning Word correlation Word missing degree

Simulation and analysis of soil homogenization drills based on discrete element method and response surface methodology

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Particuology 2024年第5期88卷 128-148页

作者： Zhipeng Wang tong Zhu Youzhao Wang Song Yang Feng Ma xu Li Institute of Process Equipment and Environmental Engineering School of Mechanical Engineering and AutomationNortheastern UniversityShenyang110819China Liaoning Coning Testing Co. Ltd.Shenyang110170 China

Currently,rotary drilling is one of the main pieces of equipment used for in-situ remediation of contaminated soil.However,this equipment has problems such as uneven mixing and low utilization efficiency,which affect the efficiency of in-situ soil remediation.To improve the efficiency of in-situ soil remediation,this paper takes contaminated black soil as the research object,and the structural design of the new three-stage soil remediation auger is carried out based on SolidWorks.The mixing process of soil and heavy metal passivator under different motion and structural parameters was investigated by the discrete element method(DEM)and response surface methodology.The experimental design was based on rotational speed,homogenizing mixing time,crushing section pitch,and homogenizing section pitch as factors,and soil fragmentation ratio,the coefficient of dispersion,and torque as optimization indices.The kinematic and structural parameters of the three-stage auger drill bit were then optimized using the one-factor method,the orthogonal test,and the response surface methodology,respectively.The test method uses a one-way test to determine the central level value of the orthogonal test and a comprehensive balance method to determine the best combination of parameters for the orthogonal test,which is then used as the central value of the response surface test for parameter optimization.The optimal combinations of kinematic and structural parameters of the three-stage auger drill bit are determined and validated using response surface methodology.The optimum combination of parameters was found to be a speed of 129 rpm,a homogenizing mixing time of 24 s,a pitch of 165 mm in the crushing section,and a pitch of 132 mm in the homogenizing section.The error between the optimal value of the predicted model using the response surface method and the actual simulated value under the optimal parameters is 4.2%,4.9%,and 5.3%,respectively.The optimized factor parameters provide a reference for the design of the structural and kinem

关键词： Black soil Mixing homogeneity Orthogonal method Response surface methodology Discrete element method Soil remediation

Chain Rule for Extracting Resilience Procurement Costs from Locational Marginal Prices

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CSEE Journal of Power and Energy Systems 2024年第3期10卷 1342-1355页

作者： Yifei Wang tong Zhu Tiancong Chen Mohammad Shahidehpour Qingshan xu College of Electrical Engineering Southeast UniversityNanjing 210096China Henan Mechanical&Electrical Vocational College Xinzheng 451191China Illinois Institute of Technology ChicagoIllinois 60616USA IEEE CSEE

Power system resilience procurement costs in N-k contingencies have gained more prominence as number of extreme events continues to increase.A chain rule is presented in this paper for extracting resilience procurement costs from a fully decomposed locational marginal price(LMP)model.First,power transfer distribution factor(PTDF)matrices with AC power flow(i.e.,AC-PTDF)are determined.AC-PTDF and AC-LODF(line outage distribution factor)equations are derived for N-k contingencies and a fully decomposed LMP model is developed where generation and transmission security components are established for specific contingencies.Furthermore,resilience procurement costs can be measured at different buses for the proposed security components.Impact of N-k contingencies on resilience procurement costs at specific buses can be determined as proposed security components will gain more insight for resilience procurement in power systems.The modified IEEE 6-bus and 118-bus systems are adopted to verify effectiveness of the proposed resilience procurement method.

关键词： Line outage distribution factors locational marginal price power system resilience power transfer distribution factor security components

Chemoselective labeling-based spermatozoa glycan imaging reveals abnormal glycosylation in oligoasthenotspermia

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Chinese Chemical Letters 2024年第4期35卷 475-480页

作者： Lijia xu tong Zhong Wei Zhao Bing Yao Lin Ding Huangxian Ju State Key Laboratory of Analytical Chemistry for Life Science School of Chemistry and Chemical EngineeringNanjing UniversityNanjing 210023China Department of Reproductive Medical Center Jinling HospitalSchool of MedicineNanjing UniversityNanjing 210002China Chemistry and Biomedicine Innovation Center(ChemBIC) Nanjing UniversityNanjing 210023China Center of Clinical Laboratory Science The Affiliated Cancer Hospital of Nanjing Medical University&Jiangsu Cancer Hospital&Jiangsu Institute of Cancer ResearchNanjing 210009China

Spermatogenesis, maturation, capacitation and fertilization are precisely regulated by glycosylation. However, the relationship between altered glycosylation patterns and the onset and development of reproductive disorders is unclear, mainly limited by the lack of in situ imaging techniques for spermatozoa glycosylation. We developed an efficient and highly specific spermatozoa glycan imaging technique based on the robust chemoselective labeling of sialic acid(Sia) and N-acetyl-D-galactosamine(Gal/GalNAc). We further proposed a “tandem glycan chemoselective labeling” strategy to achieve simultaneous imaging of two types of glycans on spermatozoa. We applied the developed method to the spermatozoa from oligozoospermic patients and diabetic mice and found that these spermatozoa showed higher levels of Sia and Gal/Gal NAc expression than the normal groups. Moreover, spermatozoa from diabetic mice showed a severe decrease in number, viability, and forward motility, suggesting that in vivo glucose metabolism disorders may lead to an elevated level of spermatozoa glycosylation and have a correlation with the development of oligoasthenotspermia. Our work provides a research tool to reveal the relationship between glycosylation modification and spermatozoa quality, and a promising clue for the development of glycan-based reproductive markers.

关键词： Spermatozoa Glycan Chemoselective labeling Oligoasthenotspermia Fluorescence imaging