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Selective utilization of formaldehyde stabilizing additive and methoxy groups in lignin for the production of high-carbon-number arenes

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Chinese Journal of Catalysis 2025年第1期68卷 356-365页

作者： Lin Dong Zhiqiang Fang Qianbo Yuan Yong Fan Yong Yang Ping Wang Shixiong Sheng Yanqin Wang Zupeng Chen Jiangsu Co-Innovation Center of Efficient Processing and Utilization of Forest Resources International Innovation Center for Forest Chemicals and MaterialsCollege of Chemical EngineeringNanjing Forestry UniversityNanjing 210037JiangsuChina State Key Laboratory of Pulp and Paper Engineering South China University of TechnologyGuangzhou 510640GuangdongChina Feili Chemical Engineering(Zhejiang Suichang)Co.Ltd. Suichang 323316ZhejiangChina Dehua TB New Decoration Material Co. LtdHuzhou 313200ZhejiangChina Key Laboratory for Advanced Materials and Joint International Research Laboratory of Precision Chemistry and Molecular Engineering Feringa Nobel Prize Scientist Joint Research CenterResearch Institute of Industrial CatalysisSchool of Chemistry and Molecular EngineeringEast China University of Science and TechnologyShanghai 200237China

Many strategies have been proposed to produce arenes from lignin as liquid fuel ***,the development of these methods is limited by the low yield of products,low atom utilization,and inefficient lignin ***,we develop an energy-efficient synthetic method for the production of high-carbon-number arenes from sustainable lignin with a total yield of 23.1 wt%.Particularly,high carbon number arenes are obtained by fully utilizing the formaldehyde stabilizing additive and the methoxy group in *** process begins with the reductive depolymerization of formaldehyde-stabilized lignin,followed by transmethylation between lignin monomers over Au/Nb_(2)O_(5) catalyst,and the Ru/Nb2O5-catalyzed *** work demonstrates the potential of value-added arenes production directly from lignin.

关键词： Lignin Arene Transmethylation Hydrodeoxygenation Liquid fuel additive

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The role of machine learning in carbon neutrality:Catalyst property prediction,design,and synthesis for carbon dioxide reduction

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eScience 2023年第4期3卷 1-11页

作者： Zhuo Wang Zhehao Sun Hang Yin Honghe Wei Zicong Peng Yoong Xin Pang Guohua Jia Haitao Zhao Cheng Heng Pang Zongyou Yin Department of Chemical and Environmental Engineering The University of Nottingham Ningbo ChinaNingbo315100PR China Research School of Chemistry The Australian National UniversityACT2601Australia Curtin Institute of Functional Molecules and Interfaces School of Molecular and Life SciencesCurtin UniversityPerthWA6845Australia Materials Interfaces Center Shenzhen Institute of Advanced TechnologyChinese Academy of SciencesShenzhen518055GuangdongPR China Key Laboratory for Carbonaceous Wastes Processing and Process Intensification Research of Zhejiang Province University of Nottingham Ningbo ChinaNingbo315100PR China Municipal Key Laboratory of Clean Energy Conversion Technologies University of Nottingham Ningbo ChinaNingbo315100PR China New Materials Institute University of Nottingham Ningbo ChinaNingbo315042PR China

Achieving carbon neutrality is an essential part of responding to climate change caused by the deforestation and over-exploitation of natural resources that have accompanied the development of human *** carbon dioxide reduction reaction(CO_(2)RR)is a promising strategy to capture and convert carbon dioxide(CO_(2))into value-added chemical ***,the traditional trial-and-error method makes it expensive and time-consuming to understand the deeper mechanism behind the reaction,discover novel catalysts with superior performance and lower cost,and determine optimal support structures and electrolytes for the CO_(2)*** machine learning(ML)techniques provide an opportunity to integrate material science and artificial intelligence,which would enable chemists to extract the implicit knowledge behind data,be guided by the insights thereby gained,and be freed from performing repetitive *** this perspective article,we focus on recent ad-vancements in ML-participated CO_(2)RR *** a brief introduction to ML techniques and the CO_(2)RR,we first focus on ML-accelerated property prediction for potential CO_(2)RR *** we explore ML-aided prediction of catalytic activity and *** is followed by a discussion about ML-guided catalyst and electrode ***,the potential application of ML-assisted experimental synthesis for the CO_(2)RR is discussed.

关键词： Carbon neutrality Carbon dioxide reduction reaction Machine learning Catalyst Rational design

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A Study on the Phase Diagram of Re-Zr Refractory System

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SSRN 2023年

作者： Che, Xuezhen Qin, Shengyang Huang, Junkun Shi, Xiangbiao Huang, Dandan State Key Laboratory of Featured Metal Materials and Life-cycle Safety for Composite Structures Guangxi University Nanning530004 China MOE Key Laboratory of New Processing Technology for Nonferrous Metals and Materials School of Resources Environment and Materials Guangxi University Nanning530004 China

Rhenium-zirconium (Re-Zr), one of the refractory alloys, has extraordinary mechanical properties, making it ideal for usage in the core critical hot end components of gas turbines and aero engines. In this work, Re-Zr binary alloys are selected to measure the phase-transition temperature by using the high-speed pyrometer, and then the equilibrium alloy method is used to examine the microstructure via scanning electron microscopy (SEM) and electron probe microanalysis (EPMA). The present phase transitions (melting point, solidus, and liquidus) measurements are generally higher than the existing Re-Zr phase diagram in the Re-rich region, while the liquidus is lower in the Zr-rich region. The results of EPMA and SEM indicated the existence of the stoichiometric composition phase Re25Zr21 in the Re-Zr system. Besides, the eutectic point of the eutectic reaction Liquid → (Zr) + Re25Zr21 was determined as 14.4% Re by WDS. Based on the current experimental data, as well as available results in the previous literature, full thermodynamic optimization of the Re-Zr binary system has been assessed by the CALPHAD (CALculation of PHAse Diagram) method. A set of self-consistent thermodynamic parameters was obtained. © 2023, The Authors. All rights reserved.

关键词： Scanning electron microscopy

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Microstructure, Mechanical Property and Wear Resistance of In-Situ Tic/Ti64 Composites Via Adding Graphite in Irregular Ti64 Powder

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SSRN 2024年

作者： Zhang, Deyin Yang, Fang Wang, Chunguan Wan, Jianping Ren, Yuchuan Zhu, Fuxing Li, Kaihua Chen, Cunguang Guo, Zhimeng Ding, Zuojun State Key Laboratory for Advanced Metals and Materials Institute for Advanced Materials and Technology Shunde Innovation School University of Science and Technology Beijing Beijing100083 China Zhuhai519082 China Wuxi Paike New Materials Technology Co. Ltd Jiangsu214161 China State Key Laboratory of Vanadium Titanium Resources Comprehensive Utilization Pangang Group Research Institute Co. Ltd. Panzhihua617000 China Shanghai Aircraft Design and Research Institute China

In-situ TiC strengthened Ti6Al4V based composites are fabricated via vacuum sintering followed by extruding, with using irregular Ti6Al4V powder and graphite. After extrusion, nearly full-dense microstructure is obtained, except for the composite with 4 wt.% graphite addition. The formation of in-situ TiC particles significantly refines the grain structure. Overall, Ti64-1.0C composite exhibits excellent comprehensive mechanical properties, with tensile strength of 1273 MPa, yield strength of 1155 MPa, and elongation of 8.2%. The hardness values gradually increase with graphite content increasing, while the friction coefficient shows a decrease trend. With 4 wt.% graphite addition, the hardness increases by 20.5% and the friction coefficient decreases by 15.22%, showing the positive role of TiC strengthened phase in improving the hardness and wear resistance. The graphite addition in Ti6Al4V matrix to form TiC particles should be proper to avoid the generation of TiC agglomeration. © 2024, The Authors. All rights reserved.

关键词： Tensile strength

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An efficient route to prepare suspended monolayer for feasible optical and electronic characterizations of two-dimensional materials

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InfoMat 2022年第2期4卷 126-138页

作者： Yuan Huang Yun-Kun Wang Xin-Yu Huang Guan-Hua Zhang Xu Han Yang Yang Yunan Gao Lei Meng Yushu Wang Guang-Zhou Geng Li-Wei Liu Lin Zhao Zhi-Hai Cheng Xin-Feng Liu Ze-Feng Ren Hui-Xia Yang Yufeng Hao Hong-Jun Gao Xing-Jiang Zhou Wei Ji Ye-Liang Wang Advanced Research Institute of Multidisciplinary Science Beijing Institute of TechnologyBeijingChina Beijing National Laboratory for Condensed Matter Physics Institute of PhysicsChinese Academy of SciencesBeijingChina Songshan Lake Materials Laboratory DongguanChina State Key Laboratory for Artificial Microstructure and Mesoscopic Physics School of PhysicsPeking UniversityBeijingChina Frontiers Science Center for Nanooptoelectronics&Collaborative Innovation Center of Quantum Matter BeijingChina State Key Laboratory of Molecular Reaction Dynamics Dalian Institute of Chemical PhysicsChinese Academy of SciencesDalianChina Collaborative Innovation Center of Extreme Optics Shanxi UniversityTaiyuanChina Minzu University of China BeijingChina National Laboratory of Solid State Microstructures College of Engineering and Applied SciencesJiangsu Key Laboratory of Artificial Functional MaterialsCollaborative Innovation Center of Advanced MicrostructuresNanjing UniversityNanjingChina School of Information and Electronics MIIT Key Laboratory for Low-Dimensional Quantum Structure and DevicesBeijing Institute of TechnologyBeijingChina Department of Physics and Beijing Key Laboratory of Optoelectronic Functional Materials&Micro-Nano Devices Renmin University of ChinaBeijingChina National Center for Nanoscience and Technology(NCNST)of China BeijingChina Haian Institute of New Technology Nanjing UniversityHaianChina University of Chinese Academy of Sciences BeijingChina

Two-dimensional(2D)materials are highly sensitive to substrates,interfaces,and the surrounding *** 2D materials are free from substrate-induced effects,thus an ideal approach to study their intrinsic ***,it is very challenging to prepare large-area suspended 2D materials with high *** we report a universal method,based on pretreatments of densely patterned hole array substrates with either oxygenplasma or gold film deposition,to prepare large-area suspended mono-and few-layer 2D *** structural,optical,and electrical characterization tools were used to fully evaluate the improved performance of various suspended 2D *** of these observations reported in this study are:(1)Observation of a new Raman low frequency mode for the suspended MoS_(2);(2)Significantly stronger photoluminescence(PL)and second harmonic generation(SHG)signals of suspended WSe_(2),which enables the study of new optical transition processes;(3)The low energy electron diffraction pattern on suspended MoS_(2) also exhibits much sharper spots than that on the supported area;and(4)The mobility of suspended graphene device approaches 300000 cm^(2) V^(-1) s^(-1),which is desirable to explore the intrinsic properties of *** work provides an innovative and efficient route for fabricating suspended 2D materials,and we expect that it can be broadly used for studying intrinsic properties of 2D materials and in applications of hybrid active nanophotonic and electronic devices.

关键词： mechanical exfoliation photoluminescence Raman spectrum suspended 2D materials

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Two-dimensional materials for enhanced mid-infrared thermal management

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2D materials 2025年第3期12卷 032003-032003页

作者： Huang, Jingru Tian, Haoran Zhang, Hanyuan Zhu, Ziyuan Qin, Shutong Xu, Weilin Wan, Jun State Key Laboratory of New Textile Materials and Advanced Processing School of Chemistry and Chemical Engineering Wuhan Textile University Hubei Wuhan430200 China

Thermal management in the mid-infrared (MIR) range is gaining critical importance across diverse applications, such as in energy-efficient architecture and sophisticated electronic thermal regulation. However, traditional materials are often constrained by insufficient thermal conductivity, limited spectral flexibility, and susceptibility to degradation under extreme conditions, all of which undermine their effectiveness in the MIR domain. Although two-dimensional (2D) materials, including graphene, hexagonal boron nitride (h-BN), and transition metal carbides/nitrides (MXenes), have garnered considerable attention for addressing these limitations, a thorough understanding of their structural advantages specific to MIR thermal management remains scarce. This review seeks to bridge this gap by offering a detailed structural analysis of these 2D materials within the context of MIR applications. Initially, the inherent structural features of graphene, h-BN, and MXenes are examined, illustrating how these enable advanced MIR functionalities, such as efficient radiative heating, cooling, and dynamic modulation. Subsequently, an in-depth evaluation of their performance across various application areas is provided, including thermal radiation control and spectral regulation, with insights into their domain-specific advantages. Finally, also explores the challenges and proposes future directions, highlighting structural design strategies aimed at enhancing their applicability in MIR thermal management. This review not only underscores the unique potential of 2D materials but also provides a strategic framework to inform future research and innovation in MIR thermal management technologies. © 2025 IOP Publishing Ltd. All rights, including for text and data mining, AI training, and similar technologies, are reserved.

关键词： Infrared heating

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A Rate-Dependent Peridynamic Model for the Dynamic Behavior of Ceramic materials

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Computer Modeling in Engineering & Sciences 2020年第7期124卷 151-178页

作者： Bufan Chu Qiwen Liu Lisheng Liu Xin Lai Hai Mei Department of Engineering Structure and Mechanics Wuhan University of TechnologyWuhan430070China Hubei Key Laboratory of Theory and Application of Advanced Materials Mechanics Wuhan430070China State Key Laboratory of Materials Synthesis and Processing Wuhan430070China

In this study,a new bond-based peridynamic model is proposed to describe the dynamic properties of ceramics under impact *** materials show pseudo-plastic behavior under certain compressive loadings with high strain-rate,while the characteristic brittleness of the material dominates when it is subjected to tensile *** this model,brittle response under tension,softening plasticity under compression and strain-rate effect of ceramics are considered,which makes it possible to accurately capture the overall dynamic process of *** enables the investigation of the fracture mechanism for ceramic materials,during ballistic impact,in more ***,a bond-force updating algorithm is introduced to perform the numerical simulation and solve the derived *** proposed model is then used to analyze the dynamic response of ceramics tiles under impact loading to assess its *** results of damage development in ceramic materials are calculated and compared with the experimental *** simulation results are consistent with the experiments,which indicates that the proposed rate-dependent peridynamic model has the capability to describe damage propagation in ceramics with good ***,based on a comparison between simulation and experimental results,it can be concluded that the damage results are in better agreement with experimental results than non-ordinary state-based peridynamic method.

关键词： Penetration ceramic peridynamics rate-dependency crack

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Versatile preparation of jellyfish-inspired color transition hydrogels via polymerization induced supramolecular geletion (PISG)

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Supramolecular materials 2024年第1期3卷 100072-100072页

作者： Wang, Xiaowei Wu, Boyu He, Chen Bai, Yifan Gao, Chao Feng, Anchao Thang, San H. State Key Laboratory of Organic-Inorganic Composites Beijing University of Chemical Technology Beijing 100029 China Beijing Key Laboratory of Preparation and Processing of New Polymer Materials Beijing University of Chemical Technology Beijing 100029 China Aerospace Research Institute of Materials & Processing Technology Beijing 100076 China School of Chemistry Monash University Clayton 3800 Victoria Australia

Supramolecular hydrogels based on host–guest interactions constitute a class of intriguing soft matter and have attracted great attention due to their unique properties, etc. In this study, we successfully synthesized 4-methylene-7-diethylaminocoumarin methacrylate (DEACMMA) monomer and carried out reversible addition-fragmentation chain transfer (RAFT) polymerization using methylated β-cyclodextrin via a host-guest encapsulation mechanism. This process led to the formation of ternary copolymer hydrogel supramolecular photoresponsive hydrogels through polymerization induced supramolecular gelation (PISG). The encapsulation of coumarin monomers by methylated cyclodextrins was confirmed using 2D ROESY NMR and fluorescence spectroscopy. We have carefully analyzed the microstructure of these supramolecular hydrogels by rheological profiles and scanning electron microscopy (SEM). Stimulated by UV light, the copolymers transition from non-luminescence to a bright fluorescent blue color, which is reminiscent of the self-transforming colors observed in jellyfish. The development of photostimuli-responsive hydrogels based on methylated β-cyclodextrin-coated coumarin esters opens new avenues in the fields of smart materials and clinical medicine. © 2024 The Author(s)

关键词： Coumarin Cyclodextrin Photoluminescence Polymerization induced supramolecular geletion Supramolecular hydrogel

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Structural phase transition involving octahedron tilting and ion migration in metal-halide perovskites: A machine-learning study

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Physical Review B 2023年第2期108卷 L020103-L020103页

作者： Xinjian Ouyang Weijia Chen Yanxing Zhang Feng Zhang Yuan Zhuang Xiao Jie Laijun Liu Dawei Wang School of Microelectronics & State Key Laboratory for Mechanical Behavior of Materials Xi'an Jiaotong University Xi'an 710049 China Key Lab of Micro-Nano Electronics and System Integration of Xi'an City Xi'an Jiaotong University Xi'an 710049 China School of Physics Henan Normal University Xinxiang 453007 China Key Laboratory of Nonferrous Materials and New Processing Technology Ministry of Education College of Materials Science and Engineering Guilin University of Technology Guilin 541004 China

Metal-halide perovskites exhibit excellent optoelectronic properties, making them suitable for various applications. In this work, we propose a novel approach, employing the message-passing neural networks (MPNNs), to model the potential energy surface (PES) of metal-halide perovskites. The MPNN model can learn the PES of perovskites with an error of less than 1 meV per atom, which is comparable to ab initio calculations. With the accurate and fast prediction of the MPNN model, we perform large-scale molecular dynamics simulations for CsPbBr3 and Cs2AgBiBr6, successfully identifying their temperature-dependent octahedron tilting patterns, ion displacement, and structural phases that are crucial to obtaining their electronic structure correctly. We also observe significant Ag migration and vacancy defects in Cs2AgBiBr6, which are further investigated using ab initio calculations, offering insights into its ambient stability. This work provides a comprehensive understanding of the structural phase transition in metal-halide perovskites, as well as information regarding ion migration.

关键词： Structural phase transition Perovskites Density functional calculations Machine learning

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A Multiscale Study on the Microstructure and Hardening Models of the Irradiation Defects on Reactor Pressure Vessel Steels: Modelling and Experiment

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SSRN 2024年

作者： Lin, Pan-Dong Nie, Jun-Feng Cui, Wen-Dong He, Lei Lu, Yu-Peng Cui, Shu-Gang Key Laboratory for Liquid-Solid Structural Evolution and Processing of Materials Ministry of Education Shandong University Jinan250061 China School of Materials Science and Engineering Shandong University Jinan250061 China Institute of Nuclear and New Energy Technology Key Laboratory of Advanced Reactor Engineering and Safety Ministry of Education Tsinghua University Beijing100084 China

Irradiation defects are known to impede the dislocation motion in irradiated reactor pressure vessel (RPV) steels. However, consistent experimental studies of the respective irradiation defects and relevant theoretical studies of the interaction mechanism and hardening model are still lacking. In this study, the microstructure and irradiation-induced hardening of RPV steels are investigated using transmission electron microscopy (TEM)/energy-dispersive X-ray spectrometry (EDS) and molecular dynamics (MD) simulations. In A508-Ⅲ steel, the microstructures irradiated with 3.5-MeV Fe ions include a Cu-rich cluster, void, and dislocation loop. After the irradiation experiment, 9R, twinned fcc, and other typical Cu-rich cluster structures are observed using TEM. Based on the experimental results, MD simulations are performed to study the interactions between the dislocations and Cu clusters or voids. A phase diagram of the interaction mechanism coupling the effects of temperature and defect size is shown for both the Cu clusters and voids. A relevant hardening model is proposed based on the MD data, which is further discussed in relation to the macroscopic mechanical properties. Furthermore, the irradiation-induced hardening of the RPV steel is successfully predicted, which further demonstrates the reliability of the proposed unified hardening model. © 2024, The Authors. All rights reserved.

关键词： Molecular dynamics

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