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arXiv 2025年

作者： Zhou, Weiqing Zheng, Daye Liu, Qianrui Lu, Denghui Liu, Yu Lin, Peize Huang, Yike Peng, Xingliang Bao, Jie J. Cai, Chun Jin, Zuxin Wu, Jing Zhang, Haochong Jin, Gan Ji, Yuyang Shen, Zhenxiong Liu, Xiaohui Sun, Liang Cao, Yu Sun, Menglin Liu, Jianchuan Chen, Tao Liu, Renxi Li, Yuanbo Han, Haozhi Liang, Xinyuan Bao, Taoni Chen, Nuo Ren, Hongxu Zhang, Xiaoyang Liu, Zhaoqing Fu, Yiwei Liu, Maochang Li, Zhuoyuan Wen, Tongqi Tang, Zechen Xu, Yong Duan, Wenhui Wang, Xiaoyang Gu, Qiangqiang Dai, Fu-Zhi Zheng, Qijing Zhao, Jin Zhang, Yuzhi Ou, Qi Jiang, Hong Liu, Shi Xu, Ben Xu, Shenzhen Ren, Xinguo He, Lixin Zhang, Linfeng Chen, Mohan AI for Science Institute Beijing100080 China HEDPS CAPT School of Physics College of Engineering Peking University Beijing100871 China College of Engineering Peking University Beijing100871 China Institute of Artificial Intelligence Hefei Comprehensive National Science Center Hefei230026 China Key Laboratory of Quantum Information University of Science and Technology of China Hefei230026 China Supercomputing Center University of Science and Technology of China Anhui Hefei230026 China Institute of Physics Chinese Academy of Sciences Beijing100190 China School of Materials Science and Engineering Peking University Beijing100871 China School of Electrical Engineering and Electronic Information Xihua University Chengdu610039 China Academy for Advanced Interdisciplinary Studies Peking University Beijing100871 China College of Chemistry and Molecular Engineering Peking University Beijing100871 China International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow Xi’an Jiaotong University Shaanxi Xi’an710049 China Suzhou Academy of Xi’an Jiaotong University Jiangsu Suzhou215123 China Center for Structural Materials Department of Mechanical Engineering The University of Hong Kong Hong Kong The University of Hong Kong Shenzhen China State Key Laboratory of Low Dimensional Quantum Physics Department of Physics Tsinghua University Beijing100084 China Frontier Science Center for Quantum Information Beijing China Saitama Wako351-0198 Japan Institute for Advanced Study Tsinghua University Beijing100084 China Laboratory of Computational Physics Institute of Applied Physics and Computational Mathematics Fenghao East Road 2 Beijing100094 China School of Artificial Intelligence and Data Science University of Science and Technology of China Hefei230026 China School of Materials Science and Engineering University of Science and Technology Beijing Beijing100083 China Department of Physics University of Science and

ABACUS (Atomic-orbital Based Ab-initio Computation at USTC) is an open-source software for first-principles electronic structure calculations and molecular dynamics simulations. It mainly features density functional theory (DFT) and is compatible with both plane-wave basis sets and numerical atomic orbital basis sets. ABACUS serves as a platform that facilitates the integration of various electronic structure methods, such as Kohn-Sham DFT, stochastic DFT, orbital-free DFT, and real-time time-dependent DFT, etc. In addition, with the aid of high-performance computing, ABACUS is designed to perform efficiently and provide massive amounts of first-principles data for generating general-purpose machine learning potentials, such as DPA models. Furthermore, ABACUS serves as an electronic structure platform that interfaces with several AI-assisted algorithms and packages, such as DeePKS-kit, DeePMD, DP-GEN, DeepH, DeePTB, etc. Copyright © 2025, The Authors. All rights reserved.

关键词： Stochastic systems

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Microalgae bio-oil production by pyrolysis and hydrothermal liquefaction: Mechanism and characteristics

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Bioresource Technology 2023年 376卷 128860页

作者： Ağbulut, Ümit Sirohi, Ranjna Lichtfouse, Eric Chen, Wei-Hsin Len, Christophe Show, Pau Loke Le, Anh Tuan Nguyen, Xuan Phuong Hoang, Anh Tuan Department of Mechanical Engineering Duzce University Düzce81620 Turkey School of Health Sciences and Technology University of Petroleum and Energy Studies Uttarakhand Dehradun248 007 India State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Shaanxi Xi'an710049 China Department of Aeronautics and Astronautics National Cheng Kung University Tainan701 Taiwan Research Center for Smart Sustainable Circular Economy Tunghai University Taichung407 Taiwan Department of Mechanical Engineering National Chin-Yi University of Technology Taichung411 Taiwan Institute of Chemistry for Life and Health Sciences PSL University France Department of Chemical Engineering Khalifa University P.O. Box 127788 Abu Dhabi United Arab Emirates Zhejiang Provincial Key Laboratory for Subtropical Water Environment and Marine Biological Resources Protection Wenzhou University Wenzhou325035 China Department of Chemical and Environmental Engineering Faculty of Science and Engineering University of Nottingham Malaysia Jalan Broga Selangor Darul Ehsan Semenyih43500 Malaysia Department of Sustainable Engineering Saveetha School of Engineering SIMATS Chennai602105 India School of Mechanical Engineering Hanoi University of Science and Technology Hanoi Viet Nam PATET Research Group Ho Chi Minh City University of Transport Ho Chi Minh City Viet Nam Institute of Engineering HUTECH University Ho Chi Minh City Viet Nam

Microalgae have great potential in producing energy-dense and valuable products via thermochemical processes. Therefore, producing alternative bio-oil to fossil fuel from microalgae has rapidly gained popularity due to its environmentally friendly process and elevated productivity. This current work aims to review comprehensively the microalgae bio-oil production using pyrolysis and hydrothermal liquefaction. In addition, core mechanisms of pyrolysis and hydrothermal liquefaction process for microalgae were scrutinized, showing that the presence of lipids and proteins could contribute to forming a large amount of compounds containing O and N elements in bio-oil. However, applying proper catalysts and advanced technologies for the two aforementioned approaches could improve the quality, heating value, and yield of microalgae bio-oil. In general, microalgae bio-oil produced under optimal conditions could have 46 MJ/kg heating value and 60% yield, indicating that microalgae bio-oil could become a promising alternative fuel for transportation and power generation. © 2023 Elsevier Ltd

关键词： Microalgae

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Revealing the unexpected promotion effect of EuO_x on Pt/CeO_2 catalysts for catalytic combustion of toluene

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Chinese Journal of Catalysis 2019年第4期40卷 543-552,M0003页

作者： Baoming Zhao Yanfei Jian Zeyu Jiang Chi He Xi’an Modern Chemistry Research Institute Xi’an 710065ShaanxiChina State Key Laboratory of Multiphase Flow in Power Engineering School of Energy and Power EngineeringXi'an Jiaotong UniversityXi'an 710049ShaanxiChina Department of Chemistry College of ScienceImam Abdulrahman Bin Faisal UniversityP.O.Box 1982Dammam 31441Saudi Arabia National Engineering Laboratory for VOCs Pollution Control Material & Technology University of Chinese Academy of SciencesBeijing 101408China

Pt/Eu2O3-CeO2 materials with different Eu concentrations were prepared and applied to toluene destruction,and the remarkable promotion impact of EuOx on Pt/CeO2 can be *** characterization results reveal that the presence of EuOx significantly enhances the redox property,lattice O concentration,and Ce3+ ratio of the Pt/CeO2 material,which facilitates the dispersion and activity of Pt active sites and thus accelerates the decomposition process of *** all catalysts,a sample with an Eu content of 2.5 at.%(Pt/EC-2.5)possesses the best catalytic activity with 0.09 vol% of toluene completely destructed at 200 ℃ under a relatively high GHSV of 50000 h^-*** possible reaction pathway and mechanism of toluene combustion over Pt/Eu2O3-CeO2 samples are presented according to in-situ DRIFTS,which confirms that the toluene oxidation process obeys the Mars-van Krevelen mechanism with aldehydes and ketones as primary organic intermediates.

关键词： Pt/Eu2O3-CeO2 material Promotion effect Toluene Catalytic oxidation In-situ DRIFTS Reaction mechanism

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Preparation and Properties of Rice Hull Ash as the catalysis supporter in the fluidized-bed reactor

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IOP Conference Series: Earth and Environmental Science 2021年第1期766卷

作者： Zhaohui Teng Shan Huang Heng Xu Na Li Qulan Zhou College of energy Chengdu University of Tecnoogy Chengdu 610059 China National Key Laboratory of Nuclear Reactor System Design Technology Nuclear Power Institute of China Chengdu 610200 China shenzhen ILNG energy technology CO. LTD Shenzhen 518061 China State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an 710049 China

This research focuses on the preparation and properties of rice hull ash(RHA). We prepared RHA from combustion of rice husk in the fluidized-bed reactor. The temperature field of the furnace was steady and bellow 850°C to keep SiO2 amorphous. XRD, BET and SEM were applied in the characterization tests to investigate the effect of flow rate(u), the higher primary-secondary wind ratio(i) and relative height of bed material. The optimal combustion condition for preparing RHA was discussed. RHA obtained from rice hull contains abundant amorphous SiO2 (>90%) and the characterization results of RHA show its potential to be a good catalyst supporter.

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A simple green approach to synthesis of sub-100 nm carbon spheres as template for TiO_2 hollow nanospheres with enhanced photocatalytic activities

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Science China Materials 2018年第6期61卷 869-877页

作者： Yubo Tan1 Maochang Liu1 Daixing Wei1 Heming Tang2 Xinjian Feng2 Shaohua Shen1 International Research Center for Renewable Energy State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University College of Chemistry Chemical Engineering and Materials Science Soochow University

Carbon spheres（CSs） have attracted great attention given their wide applications in bio-diagnostics, photonic band-gap crystals and drug delivery, etc. The morphology and size of CSs greatly affect their performances and applications. Herein, we report a green and catalyst-free hydrothermal carbonization（HTC） method to synthesize CSs with glucose as carbon precursor. The diameter of CSs can be tuned within a wide range from 450 to 40 nm by controlling the glucose concentration, reaction time and *** the obtained CSs as template, hollow TiO2 nanospheres（HTNSs） with controllable diameters are prepared via a sol-gel method. As photocatalysts for hydrogen generation, the photoactivity of the HTNSs shows strong dependence upon size,and is much higher than that of solid TiO2. With particle size decreasing, the photoactivity of the obtained HTNSs gradually increases. Without any co-catalyst, the highest photocatalytic hydrogen generation activity is obtained with HTNSs of 40 nm in diameter, which exceeds that of solid TiO2 and commercial P25 by 64 times and 3 times, respectively.

关键词： carbon nanospheres hydrothermal carbonization hollow titanium dioxide nanospheres photocatalytic hydrogen production

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Performance of CO_2 absorption in a diameter-varying spray tower

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Chinese Journal of Chemical Engineering 2017年第8期25卷 1109-1114页

作者： Xiaomei Wu Yunsong Yu Zhen Qin Zaoxiao Zhang School of Chemical Engineering and Technology Xi'an Jiaotong University State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University

The application of spray towers for CO2 capture is a development trend in recent years. However, most of the previous jobs were conducted in a cylindrical tower by using a single spray nozzle, whose configuration and performance is not good enough for industrial application. To solve this problem, the present work proposed a diameter-varying spray tower and a new spray mode of dual-nozzle opposed impinging spray to enhance the heat and mass transfer of CO2 absorption process. Experiments were performed to investigate the mass transfer performance （in terms of the CO2 removal rate （η） and the overall mass transfer coefficient （KGae）） of the improved spray tower under various operating conditions. Experimental results showed that the liquid to gas ratio and mole ratio of MEA to C02 are major factors, which affect the absorption performance and the maximums of η and KGae that are 94.0% and 0.574 kmol. m^-3·h^-1·kPa^-1, respectively, under the experimental conditions. Furthermore, new correlations to predict the mass transfer coefficient of the proposed spray tower are developed in various CO2 concentrations with a Pearson Correlation Coefficient over 90%.

关键词： Carbon dioxide Absorption Diameter-varying spray tower Mass transfer

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Numerical Study on flow Field in a Diameter-Varying Spray Tower for Amine-Based CO2 Absorption

SSRN

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SSRN 2019年

作者： Wu, Xiaomei Yu, Yunsong Zhang, Zaoxiao Wang, Geoff Rudolph, Victor School of Chemical Engineering and Technology Xi’an Jiaotong University No.28 Xianning West Road Xi’an710049 China State Key Laboratory of Multiphase Flow in Power Engineering Xi’an Jiaotong University Xi’an710049 China

关键词： Greenhouse gases

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Fully resolved simulations of a stationary finite-sized particle in wall turbulence over a rough bed

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Physical Review Fluids 2019年第9期4卷 094302-094302页

作者： Xing Li S. Balachandar Hyungoo Lee Bofeng Bai State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an 710049 China Mechanical & Aerospace Engineering University of Florida Gainesville Florida 32608 USA Power Reactor Development Division Korea Atomic Energy Research Institute Daedeok-daero 989 Yuseong-gu Daejeon 305–353 Republic of Korea

Understanding the force on a finite-sized particle immersed in a turbulent boundary layer close to a rough wall is of fundamental importance in predicting particle motion in a variety of industrial and environmental applications. Here we perform fully resolved direct numerical simulations with an immersed boundary method to investigate the forces on a stationary finite-sized particle in wall turbulence over a rough bed. Results show that for the particle sitting on the rough bed, lift is the main contributor to wall-normal force and can be well predicted with proper application of existing force models. The higher lift force is mainly due to the sweep events which temporarily increase the relative velocity as well as local shear magnitude. In contrast, for a particle located slightly away from the rough bed, the wall-normal force is mainly due to the wall-normal component of drag, so ejections and outward interactions are responsible for the increase in the wall-normal force. The standard drag law with near-wall correction can reasonably predict this wall-normal force on the particle, except for the large fluctuations due to self-induced vortex shedding.

关键词： Fluid-particle interactions Sediment transport

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Influence of(Mg_(1/3)Nb_(2/3))complex substitutions on crystal structures and microwave dielectric properties of Li2TiO3 ceramics with extreme low loss

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Journal of Materiomics 2018年第4期4卷 368-382页

作者： Huan-Huan Guo Di Zhou Li-Xia Pang Jin-Zhan Su Electronic Materials Research Laboratory Key Laboratory of the Ministry of Education&International Center for Dielectric ResearchSchool of Electronic and Information EngineeringXi'an Jiaotong UniversityXi'an710049China Micro-optoelectronic Systems Laboratories Xi'an Technological UniversityXi'an710032ShaanxiChina International Research Centre for Renewable Energy State Key Laboratory of Multiphase Flow in Power EngineeringXi'an Jiaotong UniversityXi'anShaanxi710049China

A systematic investigation of the Li2Ti1-x(Mg_(1/3)Nb_(2/3))xO_(3)(0.1≤x≤0.35)solid solutions synthesized by traditional solid-state reaction method is reported in this *** the composition range of 0.1≤x≤0.25,a monoclinic rock salt structured solid solution was *** x increased to 0.3,a phase transition from monoclinic to cubic phase,along with an order-disorder phase transition,was *** x increased from 0.1 to 0.35,the microwave permittivity(εr)and temperature coefficient of resonant frequency(TCF)of the Li2Ti1-x(Mg_(1/3)Nb_(2/3))xO_(3)ceramics decreased linearly from 21.0 to 18.6,+27.1 to-19.4 ppm/℃,*** Li_(2)Ti_(0.75)(Mg_(1/3)Nb_(2/3))0.25O_(3)ceramic sintered at 1170℃shows high performance of microwave dielectric properties with aεr~19.6,a Qf(Q=quality factor=1/dielectric loss;f=resonant frequency)~109,770 GHz(at 7.7 GHz)and a near zero TCF~t 1.2 ppm/℃.Moreover,the burying sintering process can reduce the volatilization of lithium so that the porosity of Li_(2)Ti_(0.75)(Mg_(1/3)Nb_(2/3))0.25O_(3)ceramic was reduced effectively,which made Li_(2)Ti_(0.75)(Mg_(1/3)Nb_(2/3))0.25O_(3)ceramic promising for future *** area electron diffraction patterns,high-resolution transmission electron microscopy,Raman and far-infrared spectra were employed to study the relation between crystal structure and microwave dielectric properties in detail.

关键词： Microwave dielectric properties Phase evolution Crystal structure High quality

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Cover Image, Volume 4, Number 1, January 2022

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Carbon Energy 2022年第1期4卷

作者： Chengyong Shu Qiang Tan Chengwei Deng Wei Du Zhuofan Gan Yan Liu Chao Fan Hui Jin Wei Tang Xiao-dong Yang Xiaohua Yang Yuping Wu School of Chemical Engineering and Technology Xi'an Jiaotong University Xi'an China State Key Laboratory for Mechanical Behavior of Materials School of Material Science and Engineering Xi'an Jiaotong University Xi'an China State Key Laboratory of Space Power-Sources Technology Shanghai Institute of Space Power Sources Shanghai China State Key Laboratory of Multiphase Flow in Power Engineering Xi'an Jiaotong University Xi'an China Xiao-dong Yang College of Materials Science and Engineering Huaqiao University 361021 Xiamen China. Xiaohua Yang Institute of Quantum and Sustainable Technology (IQST) School of Chemistry and Chemical Engineering Jiangsu University 212013 Zhenjiang China. Yuping Wu State Key Laboratory of Materials-Oriented Chemical Engineering School of Energy Science and Engineering and Institute of Advanced Materials Nanjing Tech University 211800 Nanjing China. College of Materials Science and Engineering Huaqiao University Xiamen China Institute of Quantum and Sustainable Technology (IQST) School of Chemistry and Chemical Engineering Jiangsu University Zhenjiang China State Key Laboratory of Materials-Oriented Chemical Engineering School of Energy Science and Engineering and Institute of Advanced Materials Nanjing Tech University Nanjing China

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