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Universal design of three-dimensional porous graphene-iron based promotors for kinetically rationalized lithium-sulfur chemistry

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Journal of Energy Chemistry 2025年第01期 192-200页

作者： Hua Gao Yunfeng Zhang Menglei Wang Ruoxuan Yang Shuai Feng Xuan Cao Yaping Zhang zhongyuan lu Yingze Song State Key Laboratory of Environment-Friendly Energy Materials School of Materials and Chemistry Southwest University of Science and Technology School of Material Science and Engineering Henan University of Technology College of Chemistry and Chemical Engineering Taishan University

Lithium-sulfur （Li-S） batteries are widely deemed to be one of the most potential candidates for future secondary batteries because of their remarkable energy ***,notorious polysulfide shuttling and retarded sulfur reaction kinetics pose significant obstacles to the further application of Li-S *** rationally designed highly active electrocatalysts can facilitate polysulfide conversion,the universal and scalable synthesis strategies need to be ***,a universal synthetic strategy to construct a series of three-dimensional （3D） porous graphene-iron （3DGr-Fe） based electrocatalysts involving 3DGr-FeP,3DGr-Fe3C,and 3DGr-Fe3Se4is exploited for manipulating the Li-S redox *** has been observed that the implementation of a 3D porous Gr architecture leads to the well-designed conductive networks,while the uniformly dispersed iron nanoparticles introduce an abundance of active sites,fostering the lithium polysulfide conversion,thereby bolstering the overall electrochemical *** Li-S battery with the 3DGr-Fe based electrocatalyst exhibits remarkable capacity retention of 94.8%upon 100 times at 0.2 ***,the soft-packaged Li-S pouch cell based on such a 3DGr-Fe electrocatalyst delivers superior capacity of 1060.71 mA h g-1and guarantees for the continuous 30 min work of fan *** investigation gives comprehensive insights into the design,synthesis,and mechanism of 3DGr-Fe based electrocatalysts with high activity toward efficient and durable Li-S batteries.

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Molecular Dynamics Simulation of Antipolyelectrolyte Effect and Solubility of Polyzwitterions

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Chemical Research in Chinese Universities 2017年第2期33卷 261-267页

作者： YANG Shengchun ZHU Youliang QIAN Hujun lu zhongyuan State Key Laboratory of Supramoleeular Structure and Materials Institute of Theoretical Chemistry Jilin University Changehun 130021 P R. China School of Information Engineering Northeast Electric Power University Jilin 132012 R R. China State Key Laboratory of Polymer Physics and Chemistry Changchun Institute of Applied Chemistry Chinese Academy of Sciences Changchun 130022 P. R. China

In this work, by using coarse-grained molecular dynamics simulations, we found that poly（2-metha-cryloyloxyethyl phosphorylcholine）（PMPC） showed a strong solubility and a so-called antipolyelectrolyte effect（APE）in water. In contrast, obvious aggregations but no APE were found in n-butyl-substituted choline phosphatepolymers（PMBP） solutions. The underlying mechanisms for different solution behaviors of PMPC and PMBP wereinvestigated in detail. Our results indicate that the presence of butyl groups in PMBP enhances both the electrostaticinteractions and the hydrophobicity of PMBP molecules in the system. Both factors were found to contribute to theformations of aggregates in the PMBP system. Further researches revealed that hydrophobicity arising from the butylgroup plays a more important role than electrostatic interactions in inducing the PMBP aggregation. In addition, thestrong hydrophobicity in PMBP was found to be responsible for the absence of APE. These results are expected tocontribute to a better understanding and a better design of the solution properties of polyzwitterions.

关键词： Polyzwitterion Antipolyelectrolyte Solubility Dissipative particle dynamics(DPD)

A single-site anisotropic soft-core model for the study of phase behavior of soft rodlike particles

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Science China Chemistry 2011年第9期54卷 1474-1483页

作者： LI ZhanWei LIU YuHua LIU YingTao lu zhongyuan State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical Chemistry Jilin University Changchunl 30021 China State Key Laboratory of Polymer Chemistry and Physics Changchun Institute of Applied Chemistry Chinese Academy of Sciences Changchun 130022 China

A novel mesoscopic simulation model is proposed to study the liquid crystal phase behavior of the anisotropic rodlike particles with a soft repulsive interaction,which possesses a modified anisotropic conservative force type used in dissipative particle *** influences of the repulsion strength and the particle shape on the phase behavior of soft rodlike particles are *** the simulations,we observe the formation of the nematic phase and smectic-A phase from the initially isotropic ***,we find that shorter soft rodlike particles with anisotropic repulsive interactions can form a stable smectic-B *** results demonstrate that the soft anisotropic purely-repulsive potential between the rodlike particles can reflect the interaction nature between soft rodlike particles in a simple way and is sufficient to produce a range of ordered LC-like mesophases.

关键词： computer simulation soft rodlike particle phase behavior LC-like mesophase

A study of chemical reactions in coarse-grained simulations

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Frontiers of Chemistry in China 2011年第4期6卷 300-309页

作者： Hong LIU zhongyuan lu State Key Laboratory of Theoretical and Computational Chemistry Institute of Theoretical ChemistryJilin UniversityChangchun 130023China

We introduce a reaction model for use in coarse-grained simulations to study the chemical reactions in polymer systems at mesoscopic *** this model,we employ an idea of reaction probability in control of the whole process of chemical *** model has been successfully applied to the studies of surface initiated polymerization process and the network structure formation of typical epoxy resin *** can be further modified to study different kinds of chemical reactions at mesoscopic scale.

关键词： coarse-grained simulation reaction probabili-ty surface initiated polymerization curing reaction

Coarse-grained Dynamics Simulation in Polymer Systems:from Structures to Material Properties

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Chemical Research in Chinese Universities 2022年第3期38卷 653-670页

作者： GAO Huimin SHI Rui ZHU Youliang QIAN Hujun lu zhongyuan State Key Laboratory of Supramolecular Structure and Materials College of ChemistryJilin UniversityChangchun130012P.R.China

Polymers are widely used in our daily life and industry because of their intrinsic characteristics,such as multi-functionality,low cost,light mass,ease of processability,and excellent chemical *** have multiscale space-time properties,which are mainly reflected in the fact that the properties of polymer systems depend not only on chemical structure and molecular properties,but also to a large extent on the aggregation state of molecules,that is,phase structure and condensed state *** to the continuous development of simulation methods and the rapid improvement of scientific computation,computer simulation has played an increasingly important role in investigating the structure and properties of polymer *** them,coarse-grained dynamics simulations provide a powerful tool for studying the self-assembly structure and dynamic behavior of polymers,such as glass transition and entanglement *** review summarizes the coarse-grained models and methods in the dynamic simulations for polymers and their composite systems based on graphics processing unit(GPU)algorithms,and discusses the characteristics,applications,and advantages of different simulation *** on recent studies in our group,the main progress of coarse-grained simulation methods in studying the structure,properties and physical mechanism of polymer materials is *** is anticipated to provide a reference for further development of coarse-grained simulation methods and software suitable for polymer research.

关键词： Polymer Self-assembly Glass transition Polymer nanocomposites Coarse-grained dynamics simulation

Intramolecular hydrogen bonds in a single macromolecule:Strength in high vacuum versus liquid environments

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Nano Research 2022年第2期15卷 1517-1523页

作者： Wanhao Cai Duo Xu Fa Zhang Junhao Wei Song lu Linmao Qian zhongyuan lu Shuxun Cui Key Laboratory of Advanced Technologies of Materials(Ministry of Education) Southwest Jiaotong UniversityChengdu 610031China State Key Laboratory of Supramolecular Structure and Materials Institute of Theoretical ChemistryJilin UniversityChangchun 130023China

As a weak non-covalent interaction,hydrogen bond(H-bond)is highly susceptible to the environmental ***,the direct quantification of a single H-bond under an interference-free condition is still a ***,the intramolecular H-bond in a model system,poly(N-isopropylacrylamide),is studied in high vacuum by single-molecule atomic force microscopy and steered molecular dynamics simulations,which allows the precise quantification of H-bond strength in an interference-free *** experiments show that the H-bond is significantly weakened in nonpolar solvent,even if the dielectric constant is very close to *** a polar solvent is used as the environment,the H-bond will be further weaker or even *** results imply that for experiments in any liquid environment,the H-bond strength(△G)will be only -50% or even less of that measured in *** analysis shows that in liquid environments,AG decays in a quasi-linear way with the increase of the dielectric constant(ε).For H-bond studies in future,the result measured in vacuum can be set as the standard value,namely,the inherent *** approach will provide fundamental insights into the H-bond participated nano-structures and materials in different environments.

关键词： hydrogen bond single-molecule studies atomic force microscopy vacuum polymer elasticity simulations

Special Issue for the 70^(th) Anniversary of the Discipline of Chemistry at Jilin University

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Chemical Research in Chinese Universities 2022年第3期38卷 I0001-I0006页

作者： YU Jihong LI Yi lu zhongyuan LIU Kun Jilin University

This year the Discipline of Chemistry at Jilin University will celebrate its 70^(th)anniversary in *** 1952,the Discipline of Chemistry at Jilin University was founded by *** Liusheng(academician),*** Auchin(academician),*** Shizhi,and *** Weisun and many other prestigious *** in the spirit of collaboration and innovation,the Discipline of Chemistry is now internationally renowned for its excellence and innovation in both fundamental research and student education.

关键词： Jilin anniversary

Expecting a Soft Landing

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Beijing Review 2011年第42期54卷 34-35页

作者： lu zhongyuan

Amid the uncertainties of the global economy, China’s e conomic slowdown this year has triggered worries that the country’s growth engine is losing steam. Some even anticipate a hard landing. lu zhongyuan, Vice President of the Development Research Center of the State Council, dismissed the worries at a recent briefing in Beijing,saying the slowdown is the result of the government’s macro-control and is still within the normal fluctuation range. Edited excerpts of his views follow:

关键词： Expecting a Soft Landing

Visualization of Macrophase Separation and Transformation in Immiscible Polymer Blends

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CCS Chemistry 2023年第3期5卷 718-728页

作者： Zhiyuan Wu Chunyu Zhang Youliang Zhu zhongyuan lu Heng Liu Bin Xu Xuequan Zhang Wenjing Tian State Key Laboratory of Supramolecular Structure and Materials College of ChemistryJilin UniversityChangchunJilin 130012 Key Laboratory of Rubber-Plastics Ministry of EducationShandong Provincial Key Laboratory of Rubber-PlasticsSchool of Polymer Science and EngineeringQingdao University of Science and TechnologyQingdaoShandong 266042

Identification and visualization of phase structures inside polymer blends are of critical importance in the understanding of their intrinsic structure and ***,the direct optical observation of the individual component phase in a dense bulk material poses a significant ***,three-dimensional fluorescence imaging of phase separation and realtime visualization of phase transformation in immiscible polymer blends of polypropylene and polystyrene is realized through multiphoton laser scanning *** to the specific fluorescence behavior of the cyanostyrene derivative 2-(4-bromophenyl)-3-(4-(4-(diphenylamino)styryl)phenyl)fumaronitrile,the high-contrast imaging of the macrophase of the component polymer in two and three dimensions with a maximum depth of 140μm and a high signal-to-noise ratio of 300 can be *** spectroscopic and structural studies reveal that the distinctive fluorescence features of each phase domain should originate from the formation of a completely different aggregate between probes and component ***,visualizations of the internal morphology deformation and macrophase transformation were realized by employing a stretched dumbbell sample under constant tension.

关键词： fluorescent probes fluorescent selectivity phase separation multiphoton laser scanning microscopy visualization