检索结果-南通市图书馆

Transport properties of warm and hot dense iron from orbital free and corrected yukawa potential molecular dynamics

在线全文

学校读者我要写书评

暂无评论

Matter and Radiation at Extremes 2017年第6期2卷 287-295页

作者： h.y.sun Dongdong Kang yong hou J.y.Dai Northwest Institute of Nuclear Technology Xi'anShaanxi 710024PR China Department of Physics College of ScienceNational University of Defense TechnologyChangshaHunan 410073PR China

The equation of states,diffusions,and viscosities of strongly coupled Fe at 80 and 240 eV with densities from 1.6 to 40 g/cm^(3) are studied by orbital-free molecular dynamics,classical molecular dynamics with a corrected yukawa potential and compared with the results from average atom model.A new local pseudopotential is generated for orbital free *** low densities,the yukawa model captures the correct ionic interaction behavior around the first peak of the radial distribution function(RDF),thus it gives correct RDFs and transport *** higher densities,the scaled transformation of the yukawa potential or adding a short range repulsion part to the yukawa potential can give correct RDFs and transport *** corrected potentials are further validated by the force matching method.

关键词： Transport properties Orbital-free molecular dynamics yukawa model Force matching

Engineering nanoparticle structure at synergistic Ru-Na interface for integrated CO2 capture and hydrogenation

在线全文

学校读者我要写书评

暂无评论

Journal of Energy Chemistry 2025年第1期100卷 779-791页

作者： hanzi Liu Ling Cen Xinlin Xie Lei Liu Zhao sun Zhiqiang sun hunan Engineering Research Center of Clean and Low-Carbon Energy Technology School of Energy Science and Engineering Central South University

The development of dual functional material for cyclic CO2capture and hydrogenation is of great significance for converting diluted CO2into valuable fuels,but suffers from kinetic limitation and deactivation of adsorbent and ***,we engineered a series of RuNa/γ-Al2O3materials,varying the size of ruthenium from single atoms to clusters/*** coordination environment and structure sensitivity of ruthenium were quantitatively investigated at atomic *** findings reveal that the reduced Ru nanoparticles,approximately 7.1 nm in diameter with a Ru-Ru coordination number of 5.9,exhibit high methane formation activity and selectivity at 340°*** Ru-Na interfacial sites facilitate CO2migration through a deoxygenation pathway,involving carbonate dissociation,carbonyl formation,and ***-situ experiments and theoretical calculations show that stable carbonyl intermediates on metallic Ru nanoparticles facilitate heterolytic C–O scission and C–h bonding,significantly lowering the energy barrier for activating stored CO2.

关键词： Carbon capture and utilization

A Mn-porphyrinic metal–organic framework immobilizing glucose oxidase for combined photodynamic/chemodynamic/starvation therapy

在线全文

同方期刊数据库

学校读者我要写书评

暂无评论

Tungsten 2025年第1期7卷 183-194页

作者： Xin-Ran sun hao-Ming yuan Guo-Da Zhang Chao Wang Shu-Juan sun Peng-Fei Shi Shandong Provincial Key Laboratory of Detection Technology for Tumor Markers School of Chemistry and Chemical Engineering Linyi University

The combination of photodynamic therapy（PDT） and chemodynamic therapy（CDT） in tumor treatment has attracted considerable ***,tumor hypoxia and glutathione（GSh） overproduction in the tumor tissue restricted the progress of their ***,a Mn-porphyrinic metal-organic framework（Mn-TCPP） was constructed by the one-pot method and further used for immobilizing glucose oxidase（GOx） to obtain GOx@*** would rapidly exhaust endogenous glucose into hydrogen peroxide（h2O2） and gluconic acid,thus shutting off the energy supply of tumor cells for starvation ***-TCPP catalyzed h2O2to produce oxygen,regulating the hypoxic tumor microenvironment and in turn improving1O2generation under laser ***,Mn-TCPP can reduce reactive oxygen species consumption owing to the redox reaction between Mn3+and GSh,thus greatly enhancing ***,benefiting from GOx-mediated starvation therapy,Mn2+produced by Mn3+reduction can react with sufficient intracellular h2O2to generate ·Oh with high cytotoxicity through a Fenton-like *** treatment by GOx@Mn-TCPP under laser irradiation in vitro,the cell viability of 4T1 and A549 tumor cells reached to 20%,reflecting GOx@Mn-TCPP could give full play to the advantages of PDT/CDT/starvation *** results in vivo demonstrated that GOx@Mn-TCPP mediated synergistic cascade therapy could significantly inhibit tumor growth and improve the therapeutic effect.

关键词： Chemodynamic therapy Immobilizing enzyme Metal–organic frameworks Photodynamic therapy Starvation therapy

Electrocatalytic nitrite reduction to ammonia on isolated bismuth alloyed ruthenium

在线全文

同方期刊数据库

学校读者我要写书评

暂无评论

Journal of Energy Chemistry 2025年第1期100卷 369-376页

作者： Shiyao Shang Fuzhou Wang Zeyi sun Chaofan Qiang Ke Chu School of Materials Science and Engineering Lanzhou Jiaotong University

Electrochemical reduction of NO2-to Nh3（NO2-RR） is recognized as an appealing approach for achieving renewable Nh3synthesis and waste ***,we report isolated Bi alloyed Ru （Bi1Ru） as an efficient NO2-RR *** calculations and in situ electrochemical measurements reveal the creation of Bi1-Ru dual sites which can remarkably promote NO2-activation and suppress proton adsorption,while accelerating the NO2-RR protonation energetics to render a high NO2--to-Nh3conversion ***,Bi1Ru assembled in a flow cell delivers an Nh3yield rate of 1901.4μmol h-1cm-2and an Nh3-Faradaic efficiency of 94.3%at an industrial-level current density of 324.3 mA *** study offers new perspectives for designing and constructing p-block single-atom alloys as robust and high-current-density NO2-RR catalysts toward the ammonia electrosynthesis.

关键词： Ammonia

Inexact proximal gradient algorithm with random reshuffling for nonsmooth optimization

在线全文

同方期刊数据库

学校读者我要写书评

暂无评论

Science China(Information Sciences) 2025年第1期68卷 219-237页

作者： Xia JIANG yanyan FANG Xianlin ZENG Jian sun Jie ChEN National Key Lab of Autonomous Intelligent Unmanned Systems School of AutomationBeijing Institute of Technology Beijing Institute of Technology Chongqing Innovation Center School of Electronic and Information Engineering Tongji University

Proximal gradient algorithms are popularly implemented to achieve convex optimization with nonsmooth regularization. Obtaining the exact solution of the proximal operator for nonsmooth regularization is challenging because errors exist in the computation of the gradient; consequently, the design and application of inexact proximal gradient algorithms have attracted considerable attention from researchers. This paper proposes computationally efficient basic and inexact proximal gradient descent algorithms with random reshuffling. The proposed stochastic algorithms take randomly reshuffled data to perform successive gradient descents and implement only one proximal operator after all data pass through. We prove the convergence results of the proposed proximal gradient algorithms under the sampling-without-replacement reshuffling *** computational errors exist in gradients and proximal operations, the proposed inexact proximal gradient algorithms can converge to an optimal solution neighborhood. Finally, we apply the proposed algorithms to compressed sensing and compare their efficiency with some popular algorithms.

关键词： proximal operator random reshuffling inexact computation compressed sensing nonsmooth optimization

Effect of Progressive Substitution of Cement and Lime by Powdered Shells Used as a Curing Agent for Dredged Soil in a Port Area

在线全文

同方期刊数据库

学校读者我要写书评

暂无评论

Journal of Wuhan University of Technology(Materials Science) 2025年第1期40卷 88-102页

作者： sun yang WANG Faxin SU yaying LI yiwei hE Feng College of harbour Coastal and Offshore EngineeringHohai UniversityNanjing 210098China huai'an Research Institute Hohai UniversityHuai'an 223025China Jiangsu Fangyang Industrial Investment Corp.Ltd. Lianyungang 210098China

This study aimed to address the challenges of solid waste utilization,cost reduction,and carbon reduction in the treatment of deep-dredged soil at Xuwei Port in Lianyungang city of *** research in this area was ***,a curing agent made from powdered shells was used to solidify the dredged soil in *** employed laboratory orthogonal tests to investigate the physical and mechanical properties of the powdered shell-based curing *** was collected by conducting experiments to assess the role of powdered shells in the curing process and to determine the optimal ratios of powdered shells to solidified soil for different *** development of strength in solidified soil was studied in both seawater and pure water *** study revealed that the strength of the solidified soil was influenced by the substitution rate of powdered shells and their interaction with *** cement content had a positive effect on *** high-strength solidified soil,the recommended ratio of wet soil:cement:lime:powdered shells were 100:16:4:4,while for low-strength solidified soil,the recommended ratio was 100:5.4:2.4:***,under appropriate conditions,improved short-term strength by promoting the formation of expansive ettringite minerals that contributed to cementation and *** findings suggest that the combination of cement and powdered shells is synergistic,positively affecting the strength of solidified *** recommended ratios provide practical guidance for achieving desired strength levels while considering factors such as cost and carbon *** role of seawater in enhancing short-term strength through crystal formation is noteworthy and can be advantageous for certain *** conclusion,this research demonstrates the potential of using a powdered shell-based curing agent for solidifying dredged soil in an environmentally friendly and cost-effective *** recommended ratios for different str

关键词： carbon reduction and solidification dredged soil abandoned shells orthogonal test chemical additives(lime and cement) unconfined compressive strength(UCS)

Dual‑Donor‑Induced Crystallinity Modulation Enables 19.23% Efficiency Organic Solar Cells

在线全文

学校读者我要写书评

暂无评论

Nano-Micro Letters 2025年第3期17卷 376-388页

作者： Anhai Liang yuqing sun Sein Chung Jiyeong Shin Kangbo sun Chaofeng Zhu Jingjing Zhao Zhenmin Zhao yufei Zhong Guangye Zhang Kilwon Cho Zhipeng Kan Center On Nanoenergy Research Institute of Science and Technology for Carbon Peak&NeutralitySchool of Physical Science&TechnologyGuangxi UniversityNanning 530004People’s Republic of China Department of Chemical Engineering Pohang University of Science and TechnologyPohang 37673South Korea College of New Materials and New Energies Shenzhen Technology UniversityShenzhen 518118People’s Republic of China Zhejiang Engineering Research Center for Fabrication and Application of Advanced Photovoltaic Materials School of Materials Science and EngineeringNingboTech UniversityNingbo 315100People’s Republic of China State Key Laboratory of Featured Metal Materials and Life-Cycle Safety for Composite Structures Nanning 530004People’s Republic of China

Trap-assisted charge recombination is one of the primary limitationsof restricting the performance of organic solar cells. however, effectivelyreducing the presence of traps in the photoactive layer remains ***, wide bandgap polymer donor PTzBI-dF is demonstrated as an effectivemodulator for enhancing the crystallinity of the bulk heterojunction active layerscomposed of D18 derivatives blended with y6, leading to dense and orderedmolecular packings, and thus, improves photoluminescence quenching *** a result, the photovoltaic devices exhibit reduced trap-assisted charge recombinationlosses, achieving an optimized power conversion efficiency of over 19%.Besides the efficiency enhancement, the devices comprised of PTzBI-dF as athird component simultaneously attain decreased current leakage, improved chargecarrier mobilities, and suppressed bimolecular charge recombination, leading toreduced energy losses. The advanced crystalline structures induced by PTzBI-dFand its characteristics, such as well-aligned energy level, and complementaryabsorption spectra, are ascribed to the promising performance *** findings suggest that donor phase engineering is a feasible approach to tuning the molecular packings in the active layer, providingguidelines for designing effective morphology modulators for high-performance organic solar cells.

关键词： Trap-assisted charge recombination Photoluminescence Miscibility Current leakage Power conversion efficiency

2D CaWO4 nanosheets derived from scheelite minerals for enhanced electrocatalysis in oxygen evolution reaction

在线全文

学校读者我要写书评

暂无评论

Science China Chemistry 2025年

作者： Qing sun yongxiang sun yan Dong hong Zhong hongbo Zeng National&Local United Engineering Laboratory for New Petrochemical Materials&Fine Utilization of Resources College of Chemistry and Chemical EngineeringHunan Normal University Department of Chemical and Materials Engineering University of Alberta College of Chemistry and Materials Engineering Hunan University of Arts and Science College of Chemistry and Chemical Engineering Central South University

Scheelite （CaWO4） mineral holds promise as a cost-effective and efficient catalyst for the oxygen evolution reaction （OER）crucial in renewable energy ***,challenges such as limited active site exposure and low electrocatalytic performance need *** this work,we have fabricated two-dimensional （2D） CaWO4nanosheets from scheelite minerals via a straightforward ultrasonic exfoliation method and evaluated their efficacy as OER *** to scheelite powders,these 2D nanosheets exhibited superior crystallinity and a 1.26-fold increase in electrochemical surface area,promoting active site *** 2D CaWO4nanosheet electrode demonstrated outstanding OER catalytic performance,achieving a current density of 20 mA/cm2at an overpotential of 290 m V in alkaline conditions,which was lower than that of bulk CaWO4electrodes （～340 mV）.Density functional theory calculations attributed this enhanced catalytic performance to moderate adsorption of oxygenated intermediates （*Oh,*O,and*OOh） on the W sites of 2D *** situ electrochemical atomic force microscopy tests also confirmed the catalytic enhancement by 2D CaWO4nanosheets during *** findings demonstrate the potential of affordable and abundant mineral resources in advancing electrochemical catalysts for oxygen evolution,highlighting their broader application in sustainable energy technologies.

关键词：

Boosting bidirectional sulfur conversion enabled by introducing boron-doped atoms and phosphorus vacancies in Ni2P for lithium-sulfur batteries

在线全文

同方期刊数据库

学校读者我要写书评

暂无评论

Journal of Energy Chemistry 2025年第1期100卷 760-769页

作者： Lin Peng yu Bai hang Li Meixiu Qu Zhenhua Wang Kening sun Advanced Research Institute of Multidisciplinary Science Beijing Institute of Technology Beijing Key Laboratory of Chemical Power Source and Green Catalysis School of Chemistry and Chemical Engineering Beijing Institute of Technology

Lithium-sulfur （Li-S） batteries have gained great attention due to the high theoretical energy density and low cost,yet their further commercialization has been obstructed by the notorious shuttle effect and sluggish redox ***,we supply a strategy to optimize the electron structure of Ni2P by concurrently introducing B-doped atoms and P vacancies in Ni2P （Vp-B-Ni2P）,thereby enhancing the bidirectional sulfur *** study indicates that the simultaneous introduction of B-doped atoms and P vacancies in Ni2P causes the redistribution of electron around Ni atoms,bringing about the upward shift of d-band center of Ni atoms and effective d-p orbital hybridization between Ni atoms and sulfur species,thus strengthening the chemical anchoring for lithium polysulfides （LiPSs） as well as expediting the bidirectional conversion kinetics of sulfur ***,theoretical calculations reveal that the incorporation of B-doped atoms and P vacancies in Ni2P selectively promotes Li2S dissolution and nucleation ***,the Li-S batteries with Vp-B-Ni2P-separators present outstanding rate ability of 777 m A h g-1at 5 C and high areal capacity of 8.03 mA h cm-2under E/S of 5μL mg-1and sulfur loading of 7.20 mg *** work elucidates that introducing heteroatom and vacancy in metal phosphide collaboratively regulates the electron structure to accelerate bidirectional sulfur conversion.

关键词： Lithium sulfur batteries