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Micro-mechanism Study on the Different Antioxidants Protective Effect of Vegetable Oil by ReaxFF Molecular Dynamics

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CSEE Journal of Power and Energy Systems 2024年第3期10卷 1269-1279页

作者： Haoxi Cong xuefeng Hu Hao Pan Qingmin Li State Key Laboratory of Alternate Electrical Power System with Renewable Energy Sources North China Electric Power UniversityBeijing 102206China

The aging problem of vegetable oil has severely restricted the popularization and application of vegetable oil *** antioxidants is the most recommended *** present,there is insufficient research on the micromechanism application of the protective effect of antioxidants on vegetable *** this paper,multiple vegetable oil models with different types and concentrations of antioxidants are *** the molecular dynamics simulation based on ReaxFF is carried out at different temperatures and oxygen *** show that the protective mechanism of antioxidants is to release H and combine this with free radicals generated by the decomposition of unsaturated fatty acids(UFA)in the *** addition,the protective effects of four antioxidants show different *** stronger ones are tert-butyl hydroquinone(TBHQ)and butylated hydroxytoluene(BHT),while the weaker ones are butylated hydroxyanisole(BHA)and propyl gallate(PG).TBHQ has a better protective effect at lower concentrations,but the decomposition of UFA is promoted at higher *** the temperature rises,the decomposition of UFA is *** the addition of oxygen,smaller molecular compounds are easily oxidized,and the decomposition of UFA is *** above research could reveal the microscopic mechanism of antioxidant protection on vegetable oil,providing theoretical references for further exploration of effective vegetable oil aging protection technology.

关键词： Antioxidant molecular dynamics transformer vegetable oil

Palladium Complexes with N,O-Bidentate Ligands Based on N-Oxide Units from Cyclic Secondary Amines:Synthesis and Catalytic Application in Mizoroki-Heck Reaction

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Chinese Journal of Chemistry 2024年第3期42卷 294-300页

作者： xuefeng Jia Yanyan wen Changhui He Xianqiang Huang Key Laboratory of Magnetic Molecules and Magnetic Information Materials of Ministry of Education School of Chemistry and Materials ScienceShanxi Normal UniversityTaiyuanShanxi030032 China Shandong Provincial Key Laboratory of Chemical Energy Storage and Novel Cell Technology School of Chemistry & Chemical EngineeringLiaocheng UniversityLiaochengShandong252059 China

Palladium-catalyzed Mizoroki-Heck reaction is a powerful and efficient method for construction of Csp2–Csp2 ***,four palladium complexes(I—IV)with N,O-bidentate ligands(L1—L4)based on N-oxide units from cyclic secondary amines were easily synthesized and successfully applied in Mizoroki-Heck reaction of aryl bromides with electron-deficient olefins.X-ray diffraction analyses indicated the palladium(II)atom of II took the distorted square planar geometry and was four-coordinated by nitrogen and oxygen atoms from two ligands(L2).Two free chloride ions were presented as counter anions in complex *** the palladium(II)center of IV was coordinated by nitrogen and oxygen atoms from one ligand(L4)as well as two chlorine atoms,which exhibited the nearly square-planar *** study on catalytic properties of palladium complexes revealed that complex II exhibited high activity superior to the other *** coupling reactions of a series of aryl bromides and olefin derivatives proceeded in the presence of 2—5 mol%palladium complex II,giving the desired products in good to excellent *** advantages of this method such as good compatibility of functional groups,high yields,and short reaction times made it more attractive for constructing Csp2–Csp2 bonds in the synthesis of functional molecules and materials.

关键词： Palladium complexes N,O-Bidentate ligands N-Oxide units Mizoroki-Heck reaction Aryl bromide Electron-deficient olefins C—C coupling Homogeneous catalysis Substituent effects

Nitrogen isotope stratigraphy of the Early Cambrian successions in the Tarim Basin:Spatial variability of nitrogen cycling and its implication for paleo-oceanic redox conditions

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Acta Geochimica 2024年第4期43卷 785-801页

作者： Bi Zhu xuefeng Li Lu Ge Yongquan Chen Institute of Earth’s Critical Zone School of Earth Sciences and EngineeringHohai UniversityNanjing 210098China Research Institute of Exploration and Development Tarim Oil Field CompanyPetroChinaKorlaChina

The Early Cambrian represents a critical time period characterized by extraordinary biological innovations and dynamic redox conditions in *** isotopic signatures of ancient sediments have the potential to elucidate the evolutionary path of marine redox states and the biogeochemical nitrogen cycle within the water column of the Early Cambrian *** existing research on this topic has predominantly focused on South China,the exploration of other continental margins has been limited,leaving contradictory hypotheses *** this study,pairedδ^(15)N andδ^(13)C org analyses were performed on the Lower Cambrian successions from the Shiairike section(inner ramp)and well Tadong 2(deep shelf/basin)in the northwestern and eastern Tarim Basin,*** data from the Shiairike section reveal a discernible shift in the operation of different nitrogen cycles for the black chert-shale unit,also referred to as the black rock series in Chinese literature,of the Yurtus Formation(Fortunian stage to lower Stage 3).Oscillatingδ^(15)N values for its lower part are suggestive of alternating anaerobic assimilation of NH 4+and denitrification/*** is likely attributed to a shallow,unstable chemocline consistent with the upwelling and incursion of deep,anoxic waters during a major *** contrast,aerobic nitrogen cycling,indicated by positiveδ^(15)N values of>2‰,dominated the upper part alongside a reduction in upwelling *** the other hand,theδ^(15)N signatures of Xishanbulake and Xidashan Formations of well Tadong 2,which encompass a time interval from the Cambrian Fortunian Age to Age 4,are indicative of N_(2)fixation by diazotrophs as the major nitrogen *** two studied intervals,although not time-equivalent,exhibit separated states of nitrogen cycling at least during the deposition of the Yurtus black rock *** spatially different nitrogen cycling of the studied sections is compatible with a redox-stratified ocean dur

关键词： Nitrogen isotopes Early Cambrian Tarim Black rock series

Iron-Catalyzed Reductive C(aryl)—Si Cross-Coupling of Diaryl Ethers with Chlorosilanes

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Chinese Journal of Chemistry 2024年第6期42卷 578-584页

作者： Pei Liu Baowei wu xuefeng Cong Jie Kong School of Chemistry and Chemical Engineering Northwestern Polytechnical UniversityXi'anShaanxi710072 China Institute of Molecular Plus Department of Chemistry and Haihe Laboratory of Sustainable Chemical TransformationsTianjin University92 Weijin RoadTianjin300072 China

The reductive cross-coupling between C(aryl)—O and Si—Cl bonds is of much importance as a valuable strategy for the construction of C(aryl)—Si bonds but has remained a great ***,we report a reductive cross-coupling of diaryl ethers and chlorosilanes via strong electrophilic C(aryl)—O and Si—Cl bonds cleavage by iron catalysis,which constitutes an efficient protocol for the synthesis of a range of functionalized *** combination of low cost FeCl2 as the precatalyst and iPrMgCl as the reductant shows high activity in the successive cleavage of unactivated C(aryl)—O bonds of diaryl ethers and strong electrophilic Si—Cl bonds of chlorosilanes,allowing their cross-coupling in a reductive *** low-valent iron species generated in situ by reduction of FeCl2 with iPrMgCl was proposed,which prefers to initially cleavage the C(aryl)—O bond of diaryl ethers with the chelation help of an o-amide auxiliary.

关键词： Cross-coupling Diaryl ethers Chlorosilanes C—O bond cleavage Iron catalyst 3d transition metals Selectivity Regioselectivity

An inverse method for characterization of dynamic response of 2D structures under stochastic conditions

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Chinese Journal of Aeronautics 2024年第3期37卷 440-455页

作者： xuefeng LI Abdelmalek ZINE Mohamed ICHCHOU Noureddine BOUHADDI Pascal FOSSAT Laboratory of Tribology and Systems Dynamic Central School of LyonEcully 69134France Institut Camille Jordan Central School of LyonEcully 69134France Department of Applied Mechanics University of Burgundy Franche-ComtéBesancon 25000France

The reliable estimation of the wavenumber space(k-space)of the plates remains a longterm concern for acoustic modeling and structural dynamic behavior *** current analyses of wavenumber identification methods are based on the deterministic *** this end,an inverse method is proposed for identifying wave propagation characteristics of twodimensional structures under stochastic conditions,such as wavenumber space,dispersion curves,and band *** proposed method is developed based on an algebraic identification scheme in the polar coordinate system framework,thus named Algebraic K-Space Identification(AKSI)***,a model order estimation strategy and a wavenumber filter are proposed to ensure that AKSI is successfully *** main benefit of AKSI is that it is a reliable and fast method under four stochastic conditions:(A)High level of signal noise;(B)Small perturbation caused by uncertainties in measurement points’coordinates;(C)Non-periodic sampling;(D)Unknown structural *** validate the proposed method,we numerically benchmark AKSI and three other inverse methods to extract dispersion curves on three plates under stochastic *** experiment is then performed on an isotropic steel *** investigations demonstrate that AKSI is a good in-situ k-space estimator under stochastic conditions.

关键词： Inverse method Dispersion relation wavenumber space Periodic plates Stochastic conditions wave propagation characterization

Physics-informed deep Koopman operator for Lagrangian dynamic systems

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Science China(Information Sciences) 2024年第9期67卷 146-163页

作者： xuefeng wANG Yang CAO Shaofeng CHEN Yu KANG Department of Automation University of Science and Technology of China State Key Laboratory of Fire Science University of Science and Technology of China Institute of Advanced Technology University of Science and Technology of China

Accurate mechanical system models are crucial for safe and stable control. Unlike linear systems,Lagrangian systems are highly nonlinear and difficult to optimize because of their unknown system *** research thus used deep neural networks to generate linear models of original systems by mapping nonlinear dynamic systems into a linear space with a Koopman observable function encoder. The controller then relies on the Koopman linear model. However, without physical information constraints, ensuring control consistency between the original nonlinear system and the Koopman system is tough, as the learning process of the Koopman observation function is unsupervised. This paper thus proposes a two-stage learning algorithm that uses structural subnetworks to build a physics-informed network topology to simultaneously learn the Koopman observable functions and the system energy representation. In the Koopman matrix learning session, a quadratic-constrained optimization problem is solved to ensure that the Koopman representation satisfies the energy difference matching hard constraint. The proposed energy-preserving deep Lagrangian Koopman(EPDLK) framework effectively represents the dynamics of the Lagrangian system while ensuring control consistency. The effectiveness of EPDLK is compared with those of various Koopman observable function construction methods in multistep prediction and trajectory tracking tasks. EPDLK achieves better control consistency by guaranteeing energy difference matching, which facilitates the application of the control law generated on the Koopman system directly to the original nonlinear Lagrangian system.

关键词： Koopman operator Lagrangian physics-informed nonlinear model predictive control (MPC)

Surrounding rock classification from onsite images with deep transfer learning based on EfficientNet

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Frontiers of Structural and Civil Engineering 2024年第9期18卷 1311-1320页

作者： Xiaoying ZHUANG wenjie FAN Hongwei GUO xuefeng CHEN Qimin wANG Department of Geotechnical Engineering College of Civil EngineeringTongji UniversityShanghai 200092China Chair of Computational Science and Simulation Technology Institute of PhotonicsLeibniz University HannoverHannover 30167Germany Key Laboratory of Geotechnical and Underground Engineering of Ministry of Education Tongji UniversityShanghai 200092China Guizhou Xingyi Huancheng Expressway Co. Ltd.Xingyi 562400China

This paper proposes an accurate,efficient and explainable method for the classification of the surrounding rock based on a convolutional neural network(CNN).The state-of-the-art robust CNN model(EfficientNet)is applied to tunnel wall image *** filtering,data augmentation and other data pre-processing techniques are used to improve the data quality and *** with transfer learning,the generality,accuracy and efficiency of the deep learning(DL)model are further improved,and finally we achieve 89.96%*** with other state-of-the-art CNN architectures,such as ResNet and Inception-ResNet-V2(IRV2),the presented deep transfer learning model is more stable,accurate and *** reveal the rock classification mechanism of the proposed model,Gradient-weight Class Activation Map(Grad-CAM)visualizations are integrated into the model to enable its explainability and *** developed deep transfer learning model has been applied to support the tunneling of the Xingyi City Bypass in the high mountain area of Guizhou,China,with great results.

关键词： surrounding rock classification convolutional neural network EfficientNet Gradient-weight Class Activation Map

A TRUST-REGION METHOD FOR SOLVING TRUNCATED COMPLEX SINGULAR VALUE DECOMPOSITION

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Journal of Computational Mathematics 2024年第4期42卷 999-1031页

作者： Jiaofen Li Lingchang Kong xuefeng Duan Xuelin Zhou Qilun Luo School of Mathematics and Computing Science Guangxi Colleges and Universities Key Laboratory of Data Analysis and ComputationGuangxi Key Laboratory of Automatic Detecting Technology and InstrumentsGuilin University of Electronic TechnologyCenter for Applied Mathematics of Guangxi(GUET)Guilin 541004China School of Mathematical Sciences South China Normal UniversityGuangzhou 510000China School of Mathematics and Computing Science Guilin University of Electronic TechnologyGuilin 541004China School of Mathematics and Computing Science Guangxi Colleges and Universities Key Laboratory of Data Analysis and ComputationGuilin University of Electronic TechnologyCenter for Applied Mathematics of Guangxi(GUET)Guilin 541004China School of Mathematics and Statistics Yunan UniversityKunming 650000China

The truncated singular value decomposition has been widely used in many areas of science including engineering,and statistics,*** this paper,the original truncated complex singular value decomposition problem is formulated as a Riemannian optimiza-tion problem on a product of two complex Stiefel manifolds,a practical algorithm based on the generic Riemannian trust-region method of Absil et *** presented to solve the underlying problem,which enjoys the global convergence and local superlinear conver-gence *** experiments are provided to illustrate the efficiency of the proposed *** with some classical Riemannian gradient-type methods,the existing Riemannian version of limited-memory BFGS algorithms in the MATLAB toolbox Manopt and the Riemannian manifold optimization library ROPTLIB,and some latest infeasible methods for solving manifold optimization problems,are also provided to show the merits of the proposed approach.

关键词： Truncated singular value decomposition Riemannian optimization Trust-region method

Application of the finite analytic numerical method to a flowdependent variational data assimilation

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Acta Oceanologica Sinica 2024年第3期43卷 30-39页

作者： Yan Hu wei Li xuefeng Zhang Guimei Liu Liang Zhang Tianjin Key Laboratory for Marine Environmental Research and Service School of Marine Science and TechnologyTianjin UniversityTianjin 300072China School of Marine Science and Technology Tianjin UniversityTianjin 300072China National Marine Environmental Forecasting Center Ministry of Natural ResourcesBeijing 100081China

An anisotropic diffusion filter can be used to model a flow-dependent background error covariance matrix,which can be achieved by solving the advection-diffusion *** of the directionality of the advection term,the discrete method needs to be chosen very *** finite analytic method is an alternative scheme to solve the advection-diffusion *** a combination of analytical and numerical methods,it not only has high calculation accuracy but also holds the characteristic of the auto *** demonstrate its ability,the one-dimensional steady and unsteady advection-diffusion equation numerical examples are respectively solved by the finite analytic *** more widely used upwind difference method is used as a control *** result indicates that the finite analytic method has higher accuracy than the upwind difference *** the two-dimensional case,the finite analytic method still has a better *** the three-dimensional variational assimilation experiment,the finite analytic method can effectively improve analysis field accuracy,and its effect is significantly better than the upwind difference and the central difference ***,it is still a more effective solution method in the strong flow region where the advective-diffusion filter performs most prominently.

关键词： finite analytic method advection-diffusion equation data assimilation flow-dependent