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Radiation Spectral Analysis of 3D Dust Molecular Clusters(PAHs)and Peptoids under Ionization and Electric Field in ISM

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Research in Astronomy and Astrophysics 2024年第1期24卷 70-77页

作者： Ruiqing Wu Chunhua Zhu Guoliang Lü Xiaojiao Zhang Xizhen Lu Jinlong yu Wujin Chen mengqiu Long School of Physics and Electronics Central South UniversityChangsha 410083China School of Physical Science and Technology Xinjiang UniversityUrumqi 830046China School of Microelectronics and Physics Hunan University of Technology and BusinessChangsha 410205China College of Mechanical and Electronic Engineering Tarim UniversityAlar 843300China School of Medicine Xinjiang Medical UniversityUrumqi 830011China

Polycyclic aromatic hydrocarbons(PAHs),PANHs,and peptoids dust spectral calculations from the interstellar medium(ISM)are important for dust observations and theory.Our goal is to calculate the radiation spectrum of spherical PAHs dust clusters in a vacuum containing ionized and applied in the presence of an electric field.We propose a new simple computational model to calculate the size of three-dimensional spherical dust clusters formed by different initial dust structures.By the Vienna Ab-initio Simulation Package code,the density functional theory with the generalized approximation was used to calculate the electron density gradient and obtain the radiation spectrum of dust.When the radius of spherical dust clusters is~[0.009-0.042]μm,the dust radiation spectrum agrees well with the Z=0.02 mMMP stellar spectra,and the PAHs radiation spectrum of NGC 4676 at wavelengths of(0-5]μm and(5-10]μm,respectively.In the ionized state,the N-PAH,C_(10)H_(9)N,2(C_(4)H_(4))^(1+),and peptoids 4(CHON),(C_(8)H_(10)N_(2)O_(5))^(1+)dust clusters at 3.3μm,while the 2(C_(22)H_(21)N_(3)O_(2))^(1+),4(CHON)dust clusters at 5.2μm have obvious peaks.There is a characteristic of part of PAHs and peptoids clusters radiation at the nearinfrared wavelength of 2μm.However,especially after applying an electric field to the dust,the emission spectrum of the dust increases significantly in the radiation wavelength range[3-10]μm.Consequently,the dust clusters of PAHs,PANHs,and peptoids of the radius size~[0.009-0.042]μm are likely to exist in the ISM.

关键词： ISM:structure ISM:molecules radiation mechanisms:general (ISM:)dust extinction

Dust Condensation of SiC, SiO in Asymptotic Giant Branch Stellar Winds-SiC Spectrum

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Research in Astronomy and Astrophysics 2024年第5期24卷 13-20页

作者： Ruiqing Wu Chunhua Zhu Guoliang Lu Shuming Yang Zhisen Meng Xiaojiao Zhang Xizhen Lu Jinlong yu Wujin Chen mengqiu Long School of Physics and Electronics Central South UniversityChangsha 410083China School of Physical Science and Technology Xinjiang UniversityUrumqi 830046China School of Chemistry and Chemical Engineering Guangxi UniversityNanning 530004China School of Microelectronics and Physics Hunan University of Technology and BusinessChangsha 410205China College of Mechanical and Electronic Engineering Tarim UniversityAlar 843300China School of Medicine Xinjiang Medical UniversityUrumqi 830011China

We have chosen the Large Scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code to calculate the coalescence of silicon carbide (SiC),silicon oxide dust (SiO) in the AGB stellar wind.LAMMPS is a classica molecular dynamics simulation code.At the same time,we consider the effect of temperature on the evolution of molecular dynamics.We also calculated the temperature change of non-spherical SiC,SiO dust coalescence.The condensation temperature range of SiC dust in the AGB stellar wind is[300–500]k and[900–1100]k for SiO Finally,the infrared spectrum of SiC was calculated using Gaussian 16 software.The 77SiC,70Si_3C_3,and121Si_3C_3models have clear characteristic peaks of infrared spectra responding at 5,8.6,11.3,15,19,and 37μm.

关键词： stars AGB and post-AGB infrared:ISM-(ISM:)dust-extinction

A machine-learning-enabled approach for bridging multiscale simulations of CNTs/PDMS composites

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National Science Open 2024年第2期3卷 21-35页

作者： Lingjie yu Chao Zhi Zhiyuan Sun Hao Guo Jianglong Chen Hanrui Dong mengqiu Zhu Xiaonan Wang Department of Chemical Engineering Tsinghua UniversityBeijing 100084China School of Textile Science and Engineering Xi’an Polytechnic UniversityXi’an 710048China State Key Laboratory of Intelligent Textile Material and Products Xi’an Polytechnic UniversityXi’an 710048China Materials Genome Institute of Shanghai University Shanghai UniversityShanghai 201900China

Benefitting from the interlaced networking structure of carbon nanotubes(CNTs),the composites of CNTs/polydimethylsiloxane(PDMS)have found extensive applications in wearable electronics.While hierarchical multiscale simulation frameworks exist to optimize the structure parameters,their wide applications were hindered by the high computational cost.In this study,a machine learning model based on the artificial neural networks(ANN)embedded graph attention network,termed as AGAT,was proposed.The datasets collected from the micro-scale and the macro-scale simulations are utilized to train the model.The ANN layer within the model framework is trained to pass the information from micro-scale to macro-scale,while the whole model is aimed to predict the electro-mechanical behavior of the CNTs/PDMS composites.By comparing the AGAT model with the original multiscale simulation results,the data-driven strategy is shown to be promising with high accuracy,demonstrating the potential of the machine-learning-enabled approach for the structure optimization of CNT-based composites.

关键词： multiscale simulation machine learning material property prediction CNTs/PDMS composites

Quantum Spin Exchange Interactions to Accelerate the Redox Kinetics in Li–S Batteries

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Nano-Micro Letters 2024年第5期16卷 370-383页

作者： yu Du Weijie Chen yu Wang yue yu Kai Guo Gan Qu Jianan Zhang Key Laboratory of Advanced Energy Catalytic and Functional Materials Preparation of Zhengzhou City College of Materials Science and EngineeringZhengzhou UniversityZhengzhou 450001People’s Republic of China

Spin-engineering with electrocatalysts have been exploited to suppress the“shuttle effect”in Li–S batteries.Spin selec-tion,spin-dependent electron mobility and spin potentials in activation barriers can be optimized as quantum spin exchange interactions lead-ing to a significant reduction of the electronic repulsions in the orbitals of catalysts.Herein,we anchor the MgPc molecules on fluorinated carbon nanotubes(MgPc@FCNT),which exhibits the single active Mg sites with axial displacement.According to the density functional theory calculations,the electronic spin polarization in MgPc@FCNT not only increases the adsorption energy toward LiPSs intermediates but also facilitates the tunneling process of electron in Li–S batter-ies.As a result,the MgPc@FCNT provides an initial capacity of 6.1 mAh cm^(-2) even when the high sulfur loading is 4.5 mg cm^(-2),and still maintains 5.1 mAh cm^(-2) after 100 cycles.This work provides a new perspective to extend the main group single-atom catalysts enabling high-performance Li–S batteries.

关键词： Metal phthalocyanines Spin polarization Electrocatalysis Li–S batteries

Light People:Professor Laura Na Liu

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Light(Science & Applications) 2024年第2期13卷 184-189页

作者： Hui Wang Cun yu Changchun Institute of Optics Fine Mechanics and PhysicsChinese Academy of Sciences130033ChangchunChina

Editorial The DNA nanotechnology outlines a new chapter in biological sciences,opening a new era of scientific and technological advancements.A pioneer of DNA nanotechnology,Professor Liu from the University of Stuttgart in Germany,our latest Light People,has been working at the interface,where nanophotonics meets biology and chemistry.On the path of scientific explorations.

关键词： chemistry. advancement pioneer

Macroporous Directed and Interconnected Carbon Architectures Endow Amorphous Silicon Nanodots as Low‑Strain and Fast‑Charging Anode for Lithium‑Ion Batteries

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Nano-Micro Letters 2024年第5期16卷 333-351页

作者： Zhenwei Li Meisheng Han Peilun yu Junsheng Lin Jie yu Guangdong Provincial Key Laboratory of Semiconductor Optoelectronic Materials and Intelligent Photonic Systems Shenzhen Engineering Lab for Supercapacitor MaterialsSchool of Material Science and EngineeringHarbin Institute of TechnologyShenzhenUniversity TownShenzhen 518055People’s Republic of China Songshan Lake Materials Laboratory Dongguan Dongguan 523808GuangdongPeople’s Republic of China Department of Mechanical and Energy Engineering Southern University of Science and TechnologyShenzhen 518055People’s Republic of China

Fabricating low-strain and fast-charging silicon-carbon composite anodes is highly desired but remains a huge challenge for lithium-ion batteries.Herein,we report a unique silicon-carbon composite fabricated by uniformly dis-persing amorphous Si nanodots(SiNDs)in carbon nanospheres(SiNDs/C)that are welded on the wall of the macroporous carbon framework(MPCF)by vertical graphene(VG),labeled as MPCF@VG@SiNDs/C.The high dispersity and amor-phous features of ultrasmall SiNDs(~0.7 nm),the flexible and directed electron/Li+transport channels of VG,and the MPCF impart the MPCF@VG@SiNDs/C more lithium storage sites,rapid Li+transport path,and unique low-strain property during Li+storage.Consequently,the MPCF@VG@SiNDs/C exhibits high cycle stability(1301.4 mAh g^(-1) at 1 A g^(-1) after 1000 cycles without apparent decay)and high rate capacity(910.3 mAh g^(-1),20 A g^(-1))in half cells based on industrial electrode standards.The assembled pouch full cell delivers a high energy density(1694.0 Wh L^(-1);602.8 Wh kg^(-1))and an excellent fast-charging capability(498.5 Wh kg^(-1),charging for 16.8 min at 3 C).This study opens new possibilities for preparing advanced silicon-carbon com-posite anodes for practical applications.

关键词： Amorphous Si nanodots Low-strain Fast-charging Lithium-ion batteries

Linear-Quadratic Pareto Cooperative Game for Mean-Field Backward Stochastic System

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Journal of Systems Science & Complexity 2024年第3期37卷 947-964页

作者： WANG yu School of Control Science and Engineering Shandong UniversityJinan 250061China

This paper focuses on a Pareto cooperative differential game with a linear mean-field backward stochastic system and a quadratic form cost functional. Based on a weighted sum optimality method, the Pareto game is equivalently converted to an optimal control problem. In the first place,the feedback form of Pareto optimal strategy is derived by virtue of decoupling technology, which is represented by four Riccati equations, a mean-field forward stochastic differential equation(MF-FSDE),and a mean-field backward stochastic differential equation(MF-BSDE). In addition, the corresponding Pareto optimal solution is further obtained. Finally, the author solves a problem in mathematical finance to illustrate the application of the theoretical results.

关键词： Backward stochastic differential equation linear-quadratic control mean-field Pareto optimality

Effect of relative humidity on the desulfurization performance of calcium-based desulfurizer

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Journal of Environmental Sciences 2024年第4期138卷 179-188页

作者： Juan Lǖ yu Fu Haiyan yu HuanWang Zhe Wang Haiyan Chen School of Environment and Resource Southwest University of Science and TechnologyMianyang 621010China Guangyuan Emergency Management bureau Guangyuan 628000China

Low desulfurization efficiency impedes the wide application of dry desulfurization technology,which is a low-cost and simple process,and one significant solution is the development and manufacture of high-performance desulfurizers.In this study,firstly,a steam jet mill was used to digest quicklime;then,we utilized numerical simulation to study the flow field distribution and analyze the driving factors of quicklime digestion;and lastly,the desulfurization performance of the desulfurizer was evaluated under different relative humidities.The results show that the desulfurizer prepared via the steam jet mill had better apparent activity than traditional desulfurizers.Also,the entire jet flow field of the steam jet mill is in a supersonic and highly turbulent flow state,with high crushing intensity and good particle acceleration performance.Sufficient contact with the nascent surface maximizes the formation of slaked lime.The experiments demonstrated that the operating time with 100%desulfurization efficiency and the“break-through”time for the desulfurizer prepared via the steam jet mill is longer than that of traditional desulfurizers,and has significant advantages,especially at low flue gas relative humidity.Compared with traditional desulfurizers,the desulfurizer prepared via steam jet mill expands the range of acceptable flue gas temperature,and the failure temperature is 1.625 times that of traditional desulfurizers.This work breaks through the technical bottleneck of low dry desulfurization efficiency,which is an important step in pushing forward the application of dry desulfurization.

关键词： Dry desulfurization Relative humidity Desulfurization efficiency High-efficiency desulfurizer Quicklime digestion

Visible Light-Induced[3+2]Annulation Reaction of Alkenes with Vinyl Azides:Direct Synthesis of Functionalized Pyrroles

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Chinese Journal of Chemistry 2024年第2期42卷 151-156页

作者： Ming Yang Xin-yu Wang Jie Wang yu-Long Zhao Jilin Province Key Laboratory of Organic Functional Molecular Design&Synthesis Faculty of ChemistryNortheast Normal UniversityChangchunJilin 130024China

A photocatalytic[3+2]annulation of alkenes with vinyl azides was developed under irradiation by visible light in the presence of organic dye photocatalysts.Broad substrate scope and high functional group tolerance were demonstrated by more than 50 examples.The reaction provides a novel and efficient method for the synthesis of polyfunctionalized pyrroles under very mild metal-free conditions without other additives.

关键词： Photocatalysis Vinyl azides Alkenes Pyrroles Annulation Radical reactions