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A low redox potential and long life organic anode material for sodium-ion batteries

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Journal of Energy chemistry 2025年第1期100卷 557-564页

作者： Zhi Li Yang Wei Kang Zhou Xin Huang Xing Zhou Jie Xu Taoyi Kong Junwei Lucas Bao Xiaoli Dong Yonggang Wang Department of chemistry and Shanghai Key laboratory of Molecular Catalysis and Innovative Materials Institute of New Energy Collaborative Innovation Center of Chemistry for Energy Materials (iChEM) Fudan University Department of chemistry Boston College School of Materials Science and Engineering Anhui University of Technology

Sodium-ion batteries （SIBs） with organic electrodes are an emerging research direction due to the sustainability of organic materials based on elements like C,H,O,and sodium ***,organic electrode materials for SIBs are mainly used as cathodes because of their relatively high redox potentials（>1 V）.Organic electrodes with low redox potential that can be used as anode are ***,a novel organic anode material （tetrasodium 1,4,5,8-naphthalenetetracarboxylate,Na4TDC） has been developed with low redox potential （theoretical calculations,showing a high capacity of 208 mAh/g and an average decay rate of merely 0.022%per ***,the Na4TDC-hard carbon composite can further acquire improved capacity and cycling stability for 1200 cycles even with a high mass loading of up to 20 mg *** pairing with a thick Na3V2（PO4）3cathode (20.6 mg cm-2),the as-fabricated full cell exhibited high operating voltage （2.8 V）,excellent rate performance and cycling stability with a high capacity retention of 88.7% after 200 cycles,well highlighting the Na4TDC anode material for SIBs.

关键词： Organic anode material Low redox potential Composite anode Sodium-ion batteries

Dissipative Particle Dynamics Simulations of Domain Growth and Phase Separation in Binary Immiscible Fluids

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Chinese Journal of Chemical Physics 2008年第5期21卷 451-456页

作者： Ying Zhao Hong Liu Zhong-yuan Lu Chia-chung Sun State Key laboratory of theoretical and computational chemistry Institute of Theoretical ChemistryJilin University Changchun 130023 China

It was investigated that the domain growth processes of spinodal decomposition with different quenching depth in two and three dimensional binary immiscible fluids by using parallel dissipative particle dynamics simulations. In two dimensions, the dynamic scaling exponent 1/2 for coalescence and 2/3 for inertial regimes in the shallow quench and strong finite size effects in the cases of deep quenching were obtained. In three dimensions, it was used that the diffusive regime with exponent n=l/3 in the shallow quench and the inertial hydrodynamic regime with n=2/3 for different quenches. The viscous effects are not clearly reflected, showing n=1/2 in both shallow and deep quenches in this time period, due to the soft nature of interaction potential adopted in dissipative particle dynamics.

关键词： Dissipative particle dynamics Binary immiscible fluids Domain growth

Prussian Blue Analogue‑Templated Nanocomposites for Alkali‑Ion Batteries:Progress and Perspective

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Nano-Micro Letters 2025年第1期17卷 216-261页

作者： Jian‑En Zhou Yilin Li Xiaoming Lin Jiaye Ye Key laboratory of theoretical chemistry of Environment Ministry of EducationSchool of ChemistrySouth China Normal UniversityGuangzhou 510006People’s Republic of China School of chemistry and Physics Faculty of ScienceQueensland University of Technology2 George StreetBrisbaneQLD 4000Australia Centre for Materials Science Queensland University of Technology2 George StreetBrisbaneQLD 4000Australia

Lithium-ion batteries(LIBs)have dominated the portable electronic and electrochemical energy markets since their commercialisation,whose high cost and lithium scarcity have prompted the development of other alkali-ion batteries(AIBs)including sodium-ion batteries(SIBs)and potassium-ion batteries(PIBs).Owing to larger ion sizes of Na^(+)and K^(+)compared with Li^(+),nanocomposites with excellent crystallinity orientation and well-developed porosity show unprecedented potential for advanced lithium/sodium/potassium *** enticing open rigid framework structures,Prussian blue analogues(PBAs)remain promising self-sacrificial templates for the preparation of various nanocomposites,whose appeal originates from the well-retained porous structures and exceptional electrochemical activities after thermal *** review focuses on the recent progress of PBA-derived nanocomposites from their fabrication,lithium/sodium/potassium storage mechanism,and applications in AIBs(LIBs,SIBs,and PIBs).To distinguish various PBA derivatives,the working mechanism and applications of PBA-templated metal oxides,metal chalcogenides,metal phosphides,and other nanocomposites are systematically evaluated,facilitating the establishment of a structure–activity correlation for these *** on the fruitful achievements of PBA-derived nanocomposites,perspectives for their future development are envisioned,aiming to narrow down the gap between laboratory study and industrial reality.

关键词： Prussian blue analogues Self-sacrificial template Lithium-ion batteries Sodium-ion batteries Potassium-ion batteries

theoretical studies on the one-and two-photon absorption properties of azulenylporphyrins and azulene-fused porphyrins

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Chinese Physics B 2009年第6期18卷 2271-2281页

作者：李文超封继康任爱民张祥标孙家钟 State Key laboratory of theoretical and computational chemistry Institute of Theoretical ChemistryJilin University College of chemistry Jilin University

The electronic structures, one-photon absorption （OPA） and two-photon absorption （TPA） properties of the azulenylporphyrins and azulene-fused porphyrins have been comparatively studied by using DFT/B3LYP/6-31G（d） and the ZINDO/SDCI method. With the number of azulenyl groups increasing, the OPA wavelengths of all molecules are red-shifted in 400-600 nm and the two-photon absorption cross section is gradually enlarged. The azulene-fused structures facilitate an expanding conjugated area and increasing TPA cross section. The origin of TPA properties of studied compounds is studied with a two-level model. In summary, the azulene-fused porphyrins exhibit strong two-photon absorption.

关键词： porphyrin azulene two-photon absorption

PHASE SEPARATION IN BIMODAL MOLECULAR WEIGHT HIGH DENSITY POLYETHYLENE WITH DIFFERING BRANCH CONTENTS BY MOLECULAR DYNAMICS AND MESODYN SIMULATION

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Chinese Journal of Polymer Science 2009年第4期27卷 493-500页

作者：吕中元 Institute of theoretical chemistry State Key Laboratory of Theoretical and Computational ChemistryJilin University

The phase behavior of bimodal molecular weight high density polyethylene(BHDPE) in solid state was *** solubility parameters(δ) were calculated for the models of blends of higher molecular weight branch polyethylene(HBPE) with different branch contents and lower molecular weight linear polyethylene(LLPE),by using molecular dynamics(MD) *** 3 values were then used to calculate the corresponding Flory-Huggins interaction parameter(x) between HBPE and LLPE *** order to b...

关键词： Polyethylene Phase behavior Molecular dynamics Mesodyn simulation

A molecular dynamics and computational study of human KAT3 involved in KYN pathway

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Science China chemistry 2013年第4期56卷 514-523页

作者： XU Yu ZHENG QingChuan YU LiYing ZHANG HongXing SUN ChiaChung State Key laboratory of theoretical and computational chemistry Institute of Theoretical Chemistry Jilin University

Kynurenine aminotransferases （KATs） catalyze the transamination of kynurenine （KYN） pathway and endogenous KYNs have been suggested to highly correlate to abnormal brain diseases. HKAT3 is a key member of KAT family, while the binding mechanism of KYN and cofactor with HKAT3 has not been determined yet. In this study, we focus on the structure-function relationship among KYN, cofactor and HKAT3. The binding models of KYN complex and KYN＆cofactor complex were ob- tained and were studied by molecular dynamics （MD） simulations. We identified several critical residues and influence of conformational changes in human kynurenine aminotransferase 3 （HKAT3） complexes. The cofactor may contribute largely not only to the catalysis, but also to the binding. In addition, a hypothesis is proposed that a strong hydrophobic interaction between Tyr159 and Lys280 may influence the binding mode and the binding region of the substrate and the cofactor. Our re- suits will be a good starting point for further determination of the biological role.

关键词： kynurenine (KYN) kynurenine aminotransferases (KATs) ^-~ interaction molecular dynamic (MD) simulation interaction energy

Investigation of inter-molecular hydrogen bonding in the binary mixture (acetone+water) by concentration dependent Raman study and ab initio calculations

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Chinese Physics B 2010年第9期19卷 313-318页

作者：欧阳顺利吴楠楠孙成林刘靖尧里佐威高淑琴 College of Physics Jilin University Institute of theoretical chemistry State Key Laboratory of Theoretical and Computational ChemistryJilin University

This paper reports that vibrational spectroscopic analysis on hYdrogen-bonding between acetone and water comprises both experimental Raman spectra and ab initio calculations on structures of various acetone/water complexes with changing water concentrations. The optimised geometries and wavenumbers of the neat acetone molecule and its complexes are calculated by using ab initio method at the MP2 level with 6-311＋G（d,p） basis set. Changes in wavenumber position and linewidth （fullwidth at half maximum） have been explained for neat as well as binary mixtures with different mole fractions of the reference system, acetone, in terms of intermolecular hydrogen bonding. The combination of experimental Raman data with ab initio calculation leads to a better knowledge of the concentration dependent changes in the spectral features in terms of hydrogen bonding.

关键词： Raman spectra intermolecular hydrogen bond ab initio caluculations

Investigation of hydrogen bonding in neat dimethyl sulfoxide and binary mixture(dimethyl sulfoxide + water) by concentration-dependent Raman study and ab initio calculation

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Chinese Physics B 2010年第12期19卷 154-160页

作者：欧阳顺利吴楠楠刘靖尧孙成林里佐威高淑琴 College of Physics Jilin University Institute of theoretical chemistry State Key Laboratory of Theoretical and Computational ChemistryJilin University

In this study, our vibrational spectroscopic analysis is made on hydrogen-bonding between dimethyl sulfoxide and water comprises both experimental Raman spectra and ab initio calculations on structures of various dimethyl sulfoxide/water clusters with increasing water content. The Raman peak position of the v（S=O） stretching mode of dimethyl sulfoxide serves as a probe for monitoring the degree of hydrogen-bonding between dimethyl sulfoxide and water. In addition, the two vibrational modes, namely, the CH3 symmetric stretching mode and the CH3 asymmetric stretching mode have been analysed under different concentrations. We relate the computational results to the experimental vibrational wavenumber trends that are observed in our concentration-dependent Raman study. The combination of experimental Raman data with ab initio calculation leads to a better knowledge of the nature of the hydrogen bonding and the structures of the hydrogen-bonded complexes studied.

关键词： hydrogen-bonding Raman spectroscopy ab initio calculations dimethl sulphoxide

Interaction Between 1,2,3-Trichloropropane and Haloalkane Dehalogenase LinB

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Chemical Research in Chinese Universities 2009年第4期25卷 556-559页

作者： SUN Chia-chung State Key laboratory of theoretical and computational chemistry Institute of Theoretical ChemistryJilin University

The haloalkane dehalogenase LinB from Sphingomonas paucimobills UT26 was found to transform the 1,2,3-trichloropropane（TCP） into inorganic halide ions and 2,3-dichloro-1-propanol although the catalytic activity is very low（Kcat=0.005 s^-1）.In this study,molecular dynamics simulation and docking studies were performed to investigate the binding of TCP to *** docking results indicate that LinB does not restrict TCP to be bound productively in the active site and the water-mediated inhibition occurs in the process of TCP interacting with *** residues Ile134,Leu150,Phe154,Pro208,and Ile211 located on the cap domain are potential targets for mutagenesis researches.

关键词： Haloalkane dehalogenase 1,2,3-Trichloropropane Docking Molecular dynamics simulation