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双钙钛矿Zn2FeTaO6电子结构和自发电极化的第一性原理研究
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作者 刘仕晨 蔡田怡 雎胜 《应用物理》 2016年第3期23-29,共7页
基于第一性原理方法,我们研究了双钙钛矿Zn2FeTaO6的晶体结构、电子结构、以及铁电性质。计算结果表明Zn2FeTaO6中的Zn2+离子,Fe3+离子和Ta5+离子均偏离氧八面体的中心。同时,基于线性响应理论Born有效电荷计算显示其自发电极化强度为79... 基于第一性原理方法,我们研究了双钙钛矿Zn2FeTaO6的晶体结构、电子结构、以及铁电性质。计算结果表明Zn2FeTaO6中的Zn2+离子,Fe3+离子和Ta5+离子均偏离氧八面体的中心。同时,基于线性响应理论Born有效电荷计算显示其自发电极化强度为79.6 μC/cm2。我们还利用杂化泛函理论进一步研究了Zn2FeTaO6的能带结构,发现带隙宽度约为2.6 eV,与多铁材料BiFeO3接近,显示Zn2FeTaO6在铁电光伏领域的潜在应用。 展开更多
关键词 第一性原理 Zn2FeTaO6 多铁性 铁电光伏
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Experimental and numerical simulation study of particles flow in the microchannel equipped with fan-shaped rib on sidewall
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作者 Zhenyu Yang Xiaolong Li +2 位作者 Weifeng Zhang tianyi cai Wu Zhou 《Particuology》 2025年第5期45-61,共17页
Microchannels are widely used in electronic device cooling due to their efficient heat dissipation per-formance,but particle deposition is still a major challenge limiting their performance.To design and optimize effi... Microchannels are widely used in electronic device cooling due to their efficient heat dissipation per-formance,but particle deposition is still a major challenge limiting their performance.To design and optimize efficient microfluidic devices,this paper proposes to introduce fan-shaped ribs within the microchannels to reduce particle deposition.The placement of fan ribs of different heights in the microchannel was first experimentally determined,and then the particle motion characteristics were further investigated by numerical simulations.The results show that the fan-shaped ribs can effectively reduce particle deposition and exhibit greater deposition inhibition with increasing rib height.The channel constriction induced by the rib structure promotes the radial diffusion of particles in the downstream,and at the same time significantly enhances the radial component of the particle flow,which is improved by 5.76%,7.98%,and 10.86%,respectively.In addition,recursive analysis revealed that the incorporation of fan-shaped ribs shifted the particle flow from a homogeneous,periodic mode to a more abrupt diffusion mode,which contributed to the improvement of particle dispersion.This study provides a new strategy without the use of surfactants,which provides a reference for the optimized design of microchannel cooling systems. 展开更多
关键词 MICROCHANNEL Fan-shaped rib Particle flow pattern Recursive analysis
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Polarized imaging dynamic light scattering for simultaneous measurement of nanoparticle size and morphology 被引量:2
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作者 Bingyao Wang tianyi cai +2 位作者 Xiaoshu cai Wu Zhou Zeqi Liu 《Particuology》 SCIE EI CAS CSCD 2024年第2期213-223,共11页
The performance of nanoparticles is often affected by particle size and morphology.Currently,electron microscopy or atomic force microscopy is typically utilized to determine the size and morphology of nanoparticles.H... The performance of nanoparticles is often affected by particle size and morphology.Currently,electron microscopy or atomic force microscopy is typically utilized to determine the size and morphology of nanoparticles.However,there are issues such as difficult sample preparation,long processing times,and challenges in quantitative characterization.Therefore,it is of great significance to develop a fast,accu-rate,and statistical method to measure the size and morphology of nanoparticles.In this study,a new method,called polarized imaging dynamic light scattering(PIDLS),is proposed.The nanoparticles are irradiated with a vertical linearly polarized laser beam,and a polarization camera collected the dynamic light scattering images of particles at four different polarization directions(0°,45°,90°,and 135°)at a scattering angle of 90°.The average particle size and distribution are obtained using the imaging dy-namic light scattering method at 0°polarization direction,and the morphology of the particles is ob-tained based on the depolarization patterns of the scattered light.The optical sphericityΦis defined based on the degree of linear polarization(DoLP).It is also implemented for the quantitative evaluation of the sphericity of the nanoparticles,including spherical,octahedral,nanoplate,nanorod,and linear ones.Together with the Poincarésphere parameterψ,the morphology of the nanoparticles can be roughly identified.In addition,PIDLS enables the measurement of particle size and morphology distributions simultaneously for evaluating the uniformity of particles.The effectiveness of PIDLS is verified by the measurement of five kinds of industrial titanium dioxide as well. 展开更多
关键词 Imaging dynamic light scattering Polarized light scattering Non-spherical nanoparticles MORPHOLOGY Online measurement
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Chemical looping based ammonia production--A promising pathway for production of the noncarbon fuel 被引量:2
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作者 Qinghua Lai tianyi cai +11 位作者 Shik Chi Edman Tsang Xia Chen Runping Ye Zhenghe Xu Morris D.Argyle Dong Ding Yongmei Chen Jianji Wang Armistead G.Russell Ye Wu Jian Liu Maohong Fan 《Science Bulletin》 SCIE EI CAS CSCD 2022年第20期2124-2138,M0004,共16页
Ammonia, primarily made with Haber-Bosch process developed in 1909 and winning two Nobel prizes, is a promising noncarbon fuel for preventing global warming of 1.5 °C above pre-industrial levels. However,the unde... Ammonia, primarily made with Haber-Bosch process developed in 1909 and winning two Nobel prizes, is a promising noncarbon fuel for preventing global warming of 1.5 °C above pre-industrial levels. However,the undesired characteristics of the process, including high carbon footprint, necessitate alternative ammonia synthesis methods, and among them is chemical looping ammonia production(CLAP) that uses nitrogen carrier materials and operates at atmospheric pressure with high product selectivity and energy efficiency. To date, neither a systematic review nor a perspective in nitrogen carriers and CLAP has been reported in the critical area. Thus, this work not only assesses the previous results of CLAP but also provides perspectives towards the future of CLAP. It classifies, characterizes, and holistically analyzes the fundamentally different CLAP pathways and discusses the ways of further improving the CLAP performance with the assistance of plasma technology and artificial intelligence(AI). 展开更多
关键词 Ammonia synthesis Chemical looping Nitrogen carrier Renewable fuels Energy carrier
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Operando modeling and measurements:Powerful tools for revealing the mechanism of alkali carbonate-based sorbents for CO_(2)capture in real conditions
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作者 tianyi cai Mengshi WANG +3 位作者 Xiaoping CHEN Ye WU Jiliang MA Wu ZHOU 《Frontiers in Energy》 SCIE CSCD 2023年第3期380-389,共10页
Alkalicarbonate-based sorbents(ACSs),including Na_(2)CO_(3)-and K2CO_(3)-based sorbents,are promising for CO_(2)capture.However,the complex sorbent components and operation conditions lead to the versatile kinetics of... Alkalicarbonate-based sorbents(ACSs),including Na_(2)CO_(3)-and K2CO_(3)-based sorbents,are promising for CO_(2)capture.However,the complex sorbent components and operation conditions lead to the versatile kinetics of CO_(2)sorption on these sorbents.This paper proposed that operando modeling and measurements are powerful tools to understand the mechanism of sorbents in real operating conditions,facilitating the sorbent development,reactor design,and operation parameter optimization.It reviewed the theoretical simulation achievements during the development of ACSs.It elucidated the findings obtained by utilizing density functional theory(DFT)calculations,ab initio molecular dynamics(AIMD)simulations,and classical molecular dynamics(CMD)simulations as well.The hygroscopicity of sorbent and the humidity of gas flow are crucial to shifting the carbonation reaction from the gas-solid mode to the gas-liquid mode,boosting the kinetics.Moreover,it briefly introduced a machine learning(ML)approach as a promising method to aid sorbent design.Furthermore,it demonstrated a conceptual compact operando measurement system in order to understand the behavior of ACSs in the real operation process.The proposed measurement system includes a micro fluidizedbed(MFB)reactor for kinetic analysis,a multi-camera sub-system for 3D particle movement tracking,and a combined Raman and IR sub-system for solid/gas components and temperature monitoring.It is believed that this system is useful to evaluate the real-time sorbent performance,validating the theoretical prediction and promoting the industrial scale-up of ACSs for CO_(2)capture. 展开更多
关键词 CO_(2)capture CARBONATION theoretical modeling operando techniques reaction visualization
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