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第二届制造技术，材料和化学工程国际学术会议（MTMCE 2019）

作者： Q KONG S S Zheng T Q Liu Y Nie K D Song State Key Laboratory of Fine Chemicals Dalian R&D Center for Stem Cell and Tissue Engineering Dalian University of Technology Zhengzhou Institute of Emerging Industrial Technology Key Laboratory of Green Process and Engineering Institute of Process Engineering Chinese Academy of Sciences

Ionic liquids have become a hot spot in research and application due to their own superiority. At the same time, the "risk" of ionic liquids has attracted more and more attention. The toxicity of ionic liquids varies according to the target. We have to obtain the toxicity data of ionic liquids on various organisms and cell lines, fill in the blanks of ionic liquid toxicity data and clarify the toxicity mechanism. Only in this way, can we lay the foundation for the design and synthesis of new ionic liquids that are truly non-toxic, environmentally friendly and meet functional requirements. In this experiment, 1-ethyl-3-imidazole diethyl phosphate([Emim]DEP) was prepared by using 1-methylimidazole and triethyl phosphate as raw materials. The rat cranial anterior osteoblast cell line(MC3T3-E1) was used as the research object, using MTT method, fluorescent death-sense staining observation and flow cytometry to study the cytotoxicity of 1-allyl-3-methylimidazolium chloride([Emim]DEP) type ionic liquid. This article aims to determine the median lethal concentration by the inhibition rateconcentration curve of [Emim]DEP type ionic liquid and measure cell survival index at this concentration.

关键词： Evaluation of ionic liquid cytotoxicity of ionic liquids greenness

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Structure characteristics and association behavior of coal and petroleum C7-asphaltenes

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Journal of Fuel Chemistry and Technology 2020年第6期48卷 674-682页

作者： Jun-tao DU Da-kui ZHANG Min-xin ZHANG Hui-na JIA Yi NIE Yi-kai SUN Wen-an DENG Chuan LI Department of Green Technology Research Zhengzhou Institute of Emerging Industrial Technology (Institute of Process Engineering Chinese Academy of Sciences Zhengzhou) Zhengzhou 450000 China Ansteel Chemical Technology Co. Ltd. Anshan 114000 China State Key Laboratory of Heavy Oil China University of Petroleum (East China) Qingdao 266580 China

The structural characteristics and differences of coal tar and petroleum C7-asphaltenes were studied, such as chemical composition, functional groups and molecular structure, using nuclear magnetic resonance (NMR), small angle X-ray scattering (SAXS), X-ray photoelectron spectroscopy (XPS), improved B-L method and other methods. Furthermore, the association behavior and aggregation size of two different types of asphaltenes as well as the hydrogen bonds and acidic-basic interaction were analyzed by asphaltenes solubility parameters in polar solvents. The experiment results showed that the coal tar asphaltenes (CT-asp) was mainly composed of less aromatic rings with short alkyl branched chains and possessed a high aromaticity degree. The higher content oxygen heteroatoms of CT-asp were mostly presented as aromatic ether bonds and phenolic hydroxyl groups. The aromatic nucleus size and the average relative molecular weight of petroleum asphaltenes (M-asp) were larger than that of CT-asp. The M-asp consisted primarily of more aromatic rings with long alkyl branched chains and possessed a low aromaticity degree. The association and aggregation degree between CT-asp and M-asp was associated with the amount of substance ratio ( n CT-asp /n M-asp ) and their molecular structure characteristics. The association force of two types mainly was the hydrogen bonds and the acidic-basic interaction from heteroatomic functional groups.

关键词： coal tar petroleum C7-asphaltenes molecular structure association behavior

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MIXed plastics biodegradation and UPcycling using microbial communities: EU Horizon 2020 project MIX-UP started January 2020

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ENVIRONMENTAL SCIENCES EUROPE 2021年第1期33卷 1-9页

作者： Ballerstedt, Hendrik Tiso, Till Wierckx, Nick Wei, Ren Averous, Luc Bornscheuer, Uwe O'Connor, Kevin Floehr, Tilman Jupke, Andreas Klankermayer, Jurgen Liu, Luo de Lorenzo, Victor Narancic, Tanja Nogales, Juan Perrin, Remi Pollet, Eric Prieto, Auxiliadora Casey, William Haarmann, Thomas Sarbu, Alexandru Schwaneberg, Ulrich Xin, Fengxue Dong, Weiliang Xing, Jiamin Chen, Guo-Qiang Tan, Tianwei Jiang, Min Blank, Lars M. Institute of Applied Microbiology (iAMB) Aachen Biology and Biotechnology (ABBt) RWTH Aachen University Worringerweg 1 52074 Aachen Germany Institute of Biotechnology (BIOTEC) Aachen Biology and Biotechnology (ABBt) RWTH Aachen University Worringerweg 3 52074 Aachen Germany Institute of Technical and Macromolecular Chemistry (ITMC) RWTH Aachen University Worringerweg 2 52074 Aachen Germany Fluid Process Engineering Aachen Process Technology (AVT) RWTH Aachen University Forckenbeckstraße 51 52074 Aachen Germany Institute of Bio- and Geosciences IBG-1: Biotechnology Research Center Jülich Wilhelm Johnen Straße 52428 Jülich Germany Institute of Biochemistry University of Greifswald Felix-Hausdorff-Str. 4 17487 Greifswald Germany BiOrbic Bioeconomy SFI Research Centre UCD Earth Institute and School of Biomolecular and Biomedical Science University College Dublin Belfield Dublin 4 Ireland Interdisciplinary Platform for Sustainable Plastics Towards a Circular Economy-Spanish National Research Council (SusPlast-CSIC) Biological Research Center (CIB-CSIC) 28040 Madrid Spain BioTeam/ICPEES-ECPM UMR CNRS 7515 Université de Strasbourg 25 rue Becquerel 67087 Strasbourg Cedex 2 France SOPREMA Direction R&D 14 Rue Saint Nazaire 67100 Strasbourg France Bioplastech Ltd. Nova UCD Belfield Innovation Park University College Dublin Belfield Dublin 4 Ireland AB Enzymes GmbH Feldbergstraße 78 64293 Darmstadt Germany everwave GmbH Strüverweg 116 52070 Aachen Germany College of Biotechnology and Pharmaceutical Engineering Nanjing Tech University No. 30 Puzhu Road Nanjing 211816 PR China School of Life Sciences (SLS) Tsinghua University Beijing 100084 PR China State Key Laboratory of Biochemical Engineering Institute of Process Engineering (IPE) Chinese Academy of Sciences 1 North 2nd Street Zhongguancun Beijing 100190 PR China College of Life Science and Technology (CLST) Beijing University of Chemical Technology Beisanhuan EastRoad 15 Chaoyang Distri

This article introduces the EU Horizon 2020 research project MIX-UP, "Mixed plastics biodegradation and upcycling using microbial communities". The project focuses on changing the traditional linear value chain of plastics to a sustainable, biodegradable based one. Plastic mixtures contain five of the top six fossil-based recalcitrant plastics [polyethylene (PE), polyurethane (PUR), polypropylene (PP), polyethylene terephthalate (PET), polystyrene (PS)], along with upcoming bioplastics polyhydroxyalkanoate (PHA) and polylactate (PLA) will be used as feedstock for microbial transformations. Consecutive controlled enzymatic and microbial degradation of mechanically pre-treated plastics wastes combined with subsequent microbial conversion to polymers and value-added chemicals by mixed cultures. Known plastic-degrading enzymes will be optimised by integrated protein engineering to achieve high specific binding capacities, stability, and catalytic efficacy towards a broad spectrum of plastic polymers under high salt and temperature conditions. Another focus lies in the search and isolation of novel enzymes active on recalcitrant polymers. MIX-UP will formulate enzyme cocktails tailored to specific waste streams and strives to enhance enzyme production significantly. In vivo and in vitro application of these cocktails enable stable, self-sustaining microbiomes to convert the released plastic monomers selectively into value-added products, key building blocks, and biomass. Any remaining material recalcitrant to the enzymatic activities will be recirculated into the process by physicochemical treatment. The Chinese-European MIX-UP consortium is multidisciplinary and industry-participating to address the market need for novel sustainable routes to valorise plastic waste streams. The project's new workflow realises a circular (bio)plastic economy and adds value to present poorly recycled plastic wastes where mechanical and chemical plastic recycling show limits.

关键词： PHA Polyhydroxyalkanoate Synthetic biology Plastic recycling Plastic crisis Metabolic engineering Microbial consortia Mixed plastics valorisation Biobased plastic Depolymerisation

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Effect of surface property on mass flux in a variable-section microchannel

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Chinese Journal of Chemical engineering 2017年第4期25卷 401-407页

作者： Weicheng Xu Yumei Yong Junbo Xu Chao Yang Key Laboratory of Green Process and Engineering State Key Laboratory of Biochemical EngineeringInstitute of Process Engineering Chinese Academy of SciencesBeijing 100190China University of Chinese Academy of Sciences Beijing 100049China

For microfluidic systems, interfacial phenomena in micro-reactors are of great importance because they control the transfer and reaction characteristics. This paper dwells on how the surface property and geometry influence the mass flux in a complex microchannel. The lattice Boltzmann method(LBM) with a pseudo potential model and the Shan–Chen model for the interaction between fluid and hydrophobic surface were built up, so a boundary slip effect was added and verified. On this basis, a microchannel with variable-section geometry was simulated. The results indicate that the optimal design and the flow pattern are quite different under hydrophilic and hydrophobic conditions. A microchannel with sequential hydrophilic and hydrophobic surface was also simulated. The numerical results indicate that the hydrophobic wall can improve the mass flux, irrespective of microchannel geometry. Particularly, an empirical correlation with a linearly relationship between length of hydrophobic segment and mass flux was obtained for the straight microchannel.

关键词： hydrophilic hydrophobic straight sequential verified interfacial empirical permeation Boltzmann explained

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An exploratory study of three-dimensional MP-PIC-based simulation of bubbling fluidized beds with and without baffles

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Particuology 2018年第4期16卷 68-77页

作者： Shuai Yang Hao Wu Weigang Lin Hongzhong Li Qingshan Zhua State Key Laboratory of Multi-phase Complex Systems Institute of Process Engineering Chinese Academy of Sdences P.O. Box 353 Beijing 100190 China State Key Laboratory of Safety and Control for Chemicals SINOPEC Research Institute of Safety Engineering Qingdao 266071 China Department of Chemical and Biochemical Engineering Technical University of Denmark DK-2800 Kongens Lyngby Denmark Sino-Danish College University of Chinese Academy of Sciences Beijing 100049 China

In this study, the flow characteristics of Geldart A particles in a bobbling fluidized bed with and without perforated plates were simulated by the multiphase particle-in-cell （MP-PlC）-based Eolerian-Lagrangian method. A modified structure-based drag model was developed based on our previous work. Other drag models including the Parker and Wen-Yo-Ergon drag models were also employed to investigate the effects of drag models on the simulation results. Although the modified structure-based drag model better predicts the gas-solid flow dynamics of a baffle-free bubbling fluidized bed in comparison with the experimental data, none of these drag models predict the gas-solid flow in a baffled bobbling floidized bed sufficiently well because of the treatment of baffles in the Barracuda software. To improve the simulation accuracy, future versions of Barracuda should address the challenges of incorporating the bed height and the baffles.

关键词： BaffleGeldart A particles Bubbling fluidized beds Simulation Multi-phase particle-in-cell Computational particle fluid dynamics

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Stability,acidity and interaction properties of [Bmim][SbF_6] coupled with concentrated sulfuric acid

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Science China Chemistry 2017年第9期60卷 1243-1249页

作者： Honghua Zhang Ruixia Liu Ruirui Zhang Feng Huo Zhiqiang Yang Bin He Suojiang Zhang Yanji Wang School of Chemical Engineering Hebei University of Technology Key Laboratory of Green Process and Engineering Beijing Key Laboratory of Ionic Liquids Clean ProcessState Key Laboratory of Multiphase Complex SystemsInstitute of Process EngineeringChinese Academy of Sciences

Ionic liquid coupled with strong acid systems presents considerable promise in some catalytic fields. In the present work, the multiple complex systems composed by 98 wt% concentrated sulfuric acid and [Bmim][SbF6] were investigated in the terms of stability, acidity and interaction properties. It was found that acidolysis of [Bmim][SbF6] occurred in the 98 wt% concentrated sulfuric acid accompanied by HF releasing and SbF6−degrading to [SbF6−y(HSO4)y]−. The species after acidolysis in the multiple complex systems were checked and confirmed by electrospray ionization mass spectrometry (ESI-MS), Fourier transform infrared spectroscopy (FT-IR),1H NMR and19F NMR. Acidity increased slightly with less than 1 wt% [Bmim][SbF6] addition, while decreased with more proportion, which was determined based on the Hammett acidity functions H0, using13C NMR. The strong hydrogen bond S–O–HF of interaction among the multiple complex systems was confirmed by molecular dynamic simulation. © 2017, Science China Press and Springer-Verlag Berlin Heidelberg.

关键词： Electrodeposition Electrospray ionization Fourier transform infrared spectroscopy Hydrogen bonds Ionic liquids Mass spectrometry Molecular dynamics Sulfuric acid

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DeePMD-kit v2: A software package for Deep Potential models

arXiv

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arXiv 2023年

作者： Zeng, Jinzhe Zhang, Duo Lu, Denghui Mo, Pinghui Li, Zeyu Chen, Yixiao Rynik, Marián Huang, Li'ang Li, Ziyao Shi, Shaochen Wang, Yingze Ye, Haotian Tuo, Ping Yang, Jiabin Ding, Ye Li, Yifan Tisi, Davide Zeng, Qiyu Bao, Han Xia, Yu Huang, Jiameng Muraoka, Koki Wang, Yibo Chang, Junhan Yuan, Fengbo Bore, Sigbjørn Løland Cai, Chun Lin, Yinnian Wang, Bo Xu, Jiayan Zhu, Jia-Xin Luo, Chenxing Zhang, Yuzhi Goodall, Rhys E.A. Liang, Wenshuo Singh, Anurag Kumar Yao, Sikai Zhang, Jingchao Wentzcovitch, Renata Han, Jiequn Liu, Jie Jia, Weile York, Darrin M. Weinan, E. Car, Roberto Zhang, Linfeng Wang, Han Laboratory for Biomolecular Simulation Research Institute for Quantitative Biomedicine Department of Chemistry and Chemical Biology Rutgers University PiscatawayNJ08854 United States AI for Science Institute Beijing100080 China DP Technology Beijing100080 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China HEDPS CAPT College of Engineering Peking University Beijing100871 China College of Electrical and Information Engineering Hunan University Changsha China Yuanpei College Peking University Beijing100871 China Program in Applied and Computational Mathematics Princeton University PrincetonNJ08540 United States Department of Experimental Physics Comenius University Mlynská Dolina F2 Bratislava842 48 Slovakia Center for Quantum Information Institute for Interdisciplinary Information Sciences Tsinghua University Beijing100084 China Center for Data Science Peking University Beijing100871 China ByteDance Research Zhonghang Plaza No. 43 North 3rd Ring West Road Haidian District Beijing China College of Chemistry and Molecular Engineering Peking University Beijing100871 China Baidu Inc. Beijing China Key Laboratory of Structural Biology of Zhejiang Province School of Life Sciences Westlake University Zhejiang Hangzhou China Westlake AI Therapeutics Lab Westlake Laboratory of Life Sciences and Biomedicine Zhejiang Hangzhou China Department of Chemistry Princeton University PrincetonNJ08544 United States SISSA Scuola Internazionale Superiore di Studi Avanzati Trieste34136 Italy Laboratory of Computational Science and Modeling Institute of Materials École Polytechnique Fédérale de Lausanne Lausanne1015 Switzerland Department of Physics National University of Defense Technology Hunan Changsha410073 China State Key Lab of Processors Institute of Computing Technology Chinese Academy of Sciences Beijing China University of Chinese Academy of Sciences Beijing China School of Electronics Engineerin

DeePMD-kit is a powerful open-source software package that facilitates molecular dynamics simulations using machine learning potentials (MLP) known as Deep Potential (DP) models. This package, which was released in 2017, has been widely used in the fields of physics, chemistry, biology, and material science for studying atomistic systems. The current version of DeePMD-kit offers numerous advanced features such as DeepPot-SE, attention-based and hybrid descriptors, the ability to fit tensile properties, type embedding, model deviation, Deep Potential - Range Correction (DPRc), Deep Potential Long Range (DPLR), GPU support for customized operators, model compression, non-von Neumann molecular dynamics (NVNMD), and improved usability, including documentation, compiled binary packages, graphical user interfaces (GUI), and application programming interfaces (API). This article presents an overview of the current major version of the DeePMD-kit package, highlighting its features and technical details. Additionally, the article benchmarks the accuracy and efficiency of different models and discusses ongoing developments. © 2023, CC BY-NC-ND.

关键词： Molecular dynamics

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Selective and Efficient CO2Electroreduction to Formate on Copper Electrodes Modified by Cationic Gemini Surfactants

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Angewandte Chemie 2023年第9期136卷

作者： Dr. Xiudong Zhang Dr. Xupeng Yan Dr. Peng Chen Dr. Pei Zhang Prof. Dr. Xinchen Kang Dr. Jun Ma Prof. Dr. Chunjun Chen Prof. Dr. Buxing Han Beijing National Laboratory for Molecular Sciences CAS Key Laboratory of Colloid and Interface and Thermodynamics CAS Research/Education Center for Excellence in Molecular Sciences Center for Carbon Neutral Chemistry Institute of Chemistry Chinese Academy of Sciences Zhongguancun North First Street 2 Beijing 100190 P. R. China School of Chemistry and Chemical Engineering University of Chinese Academy of Sciences Yuquan Road Shijingshan District Beijing 100049 P. R. China China Huaneng Clean Energy Research Institute Beijing 102209 P. R. China Shanghai Key Laboratory of Green Chemistry and Chemical Processes School of Chemistry and Molecular Engineering East China Normal University Shanghai 200062 P.R. China State Key Laboratory of Petroleum Molecular and Process engineering SKLPMPE Sinopec research institute of petroleum processing Co. LTD. Beijing 100083 China East China Normal University Shanghai 200062 China

Electroreduction of CO 2 into valuable chemicals and fuels is a promising strategy to mitigate energy and environmental problems. However, it usually suffers from unsatisfactory selectivity for a single product and inadequate electrochemical stability. Herein, we report the first work to use cationic Gemini surfactants as modifiers to boost CO 2 electroreduction to formate. The selectivity, activity and stability of the catalysts can be all significantly enhanced by Gemini surfactant modification. The Faradaic efficiency (FE) of formate could reach up to 96 %, and the energy efficiency (EE) could achieve 71 % over the Gemini surfactants modified Cu electrode. In addition, the Gemini surfactants modified commercial Bi 2 O 3 nanosheets also showed an excellent catalytic performance, and the FE of formate reached 91 % with a current density of 510 mA cm −2 using the flow cell. Detailed studies demonstrated that the double quaternary ammonium cations and alkyl chains of the Gemini surfactants played a crucial role in boosting electroreduction CO 2 , which can not only stabilize the key intermediate HCOO* but also provide an easy access for CO 2 . These observations could shine light on the rational design of organic modifiers for promoted CO 2 electroreduction.

关键词： CO2 Electroreduction Cu Electrode Gemini Surfactant green Chemistry Surface Modification

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A new thermal vibration mechanical shot peening residual stress strengthening equipment and its verification

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Measurement 2025年

作者： Nian-Pu Xue Qiong Wu Han-Jun Gao Zi-Han Gao Zhao-Jun Liu Yi-Du Zhang Jian Guo Yu Zhu Yin-Long Zhou State Key Laboratory of Virtual Reality Technology and Systems Beijing Engineering Technological Research Center of High-efficient & Green CNC Machining Process and Equipment School of Mechanical Engineering and Automation Beihang University Beijing City 100191 PR China Jingdezhen Research Institute of Beihang University Jingdezhen City 333000 PR China Beijing Aerospace Technology Research Institute Beijing City 100074 PR China AVIC Manufacturing Technology Institute Beijing City 100024 PR China Chongqing Fanghe Environmental Protection Technology Co. Ltd Chongqing City 401120 PR China

Compared to factors such as surface roughness, residual stress, particularly the compressive residual stress (CRS) amplitude and depth of CRS (D-CRS), is key factors influencing fatigue life. However, traditional mechanical shot peening (MSP) has limitations in enhancing the CRS effect. In this study, a novnel thermal vibration MSP (TVMSP) integrated equipment is developed to address this challenge. The equipment combines temperature, vibration, MSP, and electric control systems, enabling the regulation of residual stress through multi-energy coupling. The vibration frequency and dynamic stress response of the equipment are analyzed using both simulations and experiments. The results demonstrated that with the optimized excitation parameters, the validation TVMSP treatment increases the D-CRS by 27.27 % and the maximum CRS (MCRS) amplitude by 16.02 %, compared to traditional MSP. The TVMSP treated surface exhibits dimples and increases surface roughness caused by thermal softening rather than vibration deformation. The developed TVMSP equipment offers a new approach for residual stress regulation and provides a technical and equipment reference for enhancing the fatigue life of key aerospace components.

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Bridged Pt−OH−Mn Mediator in N-coordinated Mn Single Atoms and Pt Nanoparticles for Electrochemical Biomolecule Oxidation and Discrimination

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Angewandte Chemie 2024年第31期136卷

作者： Xiaoqian Wei Yanjuan Lin Zhenwei Wu Yiwei Qiu Yinjun Tang Miharu Eguchi Toru Asahi Yusuke Yamauchi Chengzhou Zhu State Key Laboratory of Green Pesticide International Joint Research Center for Intelligent Biosensing Technology and Health College of Chemistry Central China Normal University Wuhan 430079 P. R. China Faculty of Science and Engineering Waseda University 3-4-1 Okubo Shinjuku Tokyo 169-8555 Japan Department of Materials Process Engineering Graduate School of Engineering Nagoya University Nagoya 464-8603 Japan Key Laboratory of Bio-based Material Science and Technology of the Ministry of Education Northeast Forestry University Harbin 150040 P. R. China Australian Institute for Bioengineering and Nanotechnology (AIBN) The University of Queensland Brisbane QLD 4072 Australia Department of Plant & Environmental New Resources College of Life Sciences Kyung Hee University 1732 Deogyeong-daero Giheung-gu Yongin-si Gyeonggi-do 17104 South Korea

The rational design of efficient catalysts for uric acid (UA) electrooxidation, as well as the establishment of structure-activity relationships, remains a critical bottleneck in the field of electrochemical sensing. To address these challenges, herein, a hybrid catalyst that integrates carbon-supported Pt nanoparticles and nitrogen-coordinated Mn single atoms (Pt NPs /MnNC) is developed. The metal-metal interaction during annealing affords the construction of metallic-bonded Pt−Mn pairs between Pt NPs and Mn single atoms, facilitating the electron transfer from Pt NPs to the support and thereby optimizing the electronic structure of catalysts. More importantly, experiments and theoretical calculations provide visual proof for the ‘incipient hydrous oxide adatom mediator’ mechanism for UA oxidation. The Pt−Mn pairs first adsorb OH* to construct the bridged Pt−OH−Mn mediators to serve as a highly active intermediate for N−H bond dissociation and proton transfer. Benefiting from the unique electronic and geometric structure of the catalytic center and reactive intermediates, Pt NPs /MnNC exhibits superior electrooxidation performance. The electrochemical sensor based on Pt NPs /MnNC enables sensitive detection and discrimination of UA and dopamine in serum samples. This work offers new insights into the construction of novel electrocatalysts for sensitive sensing platforms.

关键词： electrochemical sensors electrocatalysis uric acid single-atom catalysts nanoparticles

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