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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

High‑Entropy Electrode Materials:Synthesis,Properties and Outlook

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Nano-Micro Letters 2025年第1期17卷 472-506页

作者： Dongxiao Li Chang Liu Shusheng Tao Jieming Cai Biao Zhong Jie Li Wentao Deng Hongshuai Hou Guoqiang Zou Xiaobo Ji College of chemistry and Chemical Engineering Central South UniversityChangsha 410083People’s Republic of China School of chemistry and Chemical Engineering Hunan Institute of EngineeringXiangtan 411104People’s Republic of China

High-entropy materials represent a new category of high-performance materials,first proposed in 2004 and extensively investigated by researchers over the past two *** definition of high-entropy materials has continuously *** the last ten years,the discovery of an increasing number of high-entropy materials has led to significant advancements in their utilization in energy storage,electrocatalysis,and related domains,accompanied by a rise in techniques for fabricating high-entropy electrode ***,the research emphasis has shifted from solely improving the performance of high-entropy materials toward exploring their reaction mechanisms and adopting cleaner preparation ***,the current definition of high-entropy materials remains relatively vague,and the preparation method of high-entropy materials is based on the preparation method of single metal/low-or medium-entropy *** should be noted that not all methods applicable to single metal/low-or medium-entropy materials can be directly applied to high-entropy *** this review,the definition and development of high-entropy materials are briefly ***,the classification of high-entropy electrode materials is presented,followed by a discussion of their applications in energy storage and catalysis from the perspective of synthesis ***,an evaluation of the advantages and disadvantages of various synthesis methods in the production process of different high-entropy materials is provided,along with a proposal for potential future development directions for high-entropy materials.

关键词： High-entropy Energy storage Electrode materials

Neurocircuit regeneration by extracellular matrix reprogramming

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Neural Regeneration Research 2025年第8期20卷 2300-2301页

作者： Shengzhang Su Ian N.Levasseur Kimberly M.Alonge Department of Medicinal chemistry University of WashingtonSeattleWAUSA Department of chemistry University of WashingtonSeattleWAUSA Department of Medicine University of Washington Medicine Diabetes InstituteSeattleWAUSA

The brain's extracellular matrix(ECM),which is comprised of protein and glycosaminoglycan(GAG)scaffolds,constitutes 20%-40% of the human brain and is considered one of the largest influencers on brain cell functioning(Soles et al.,2023).Synthesized by neural and glial cells,the brain's ECM regulates a myriad of homeostatic cellular processes,including neuronal plasticity and firing(Miyata et al.,2012),cation buffering(Moraws ki et al.,2015),and glia-neuron interactions(Anderson et al.,2016).Considering the diversity of functions,dynamic remodeling of the brain's ECM indicates that this understudied medium is an active participant in both normal physiology and neurological diseases.

关键词： matrix programming

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

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

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

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

Toward molecular models of proton pumping:Challenges,methods and relevant applications

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Science China chemistry 2012年第1期55卷 3-18页

作者： RICCARDI Demian GOYAL Puja Department of chemistry and theoretical chemistry institute University of Wisconsin

Motivated by several long-lasting mechanistic questions for biomolecular proton pumps,we have engaged in developing hybrid quantum mechanical/molecular mechanical(QM/MM) methods that allow an efficient and reliable description of long-range proton transport in transmembrane *** this review,we briefly discuss several relevant issues:the need to develop a "multi-scale" generalized solvent boundary potential(GSBP) for the analysis of chemical events in large trans-membrane proteins,approaches to validate such a protocol,and the importance of improving the flexibility of QM/MM *** recent studies of model and realistic protein systems are also discussed to help put the discussions into ***,these studies suggest that the QM/MM-GSBP framework based on an approximate density functional theory(SCC-DFTB) as QM holds the promise to strike the proper balance between computational efficiency,accuracy and *** additional improvements in the methodology and recent developments by others,especially powerful sampling techniques,this "multi-scale" framework will be able to help unlock the secrets of proton pumps and other biomolecular machines.

关键词： proton pumping QM/MM simulations SCC-DFTB microscopic pKa multi-scale simulations

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