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Atomistic simulations of plasma catalytic processes

Erik C. Neyts

《化学科学与工程前沿（英文）》 2018年第12卷第1期页码 145-154 doi: 10.1007/s11705-017-1674-7

摘要： There is currently a growing interest in the realisation and optimization of hybrid plasma/catalyst systems for a multitude of applications, ranging from nanotechnology to environmental chemistry. In spite of this interest, there is, however, a lack in fundamental understanding of the underlying processes in such systems. While a lot of experimental research is already being carried out to gain this understanding, only recently the first simulations have appeared in the literature. In this contribution, an overview is presented on atomic scale simulations of plasma catalytic processes as carried out in our group. In particular, this contribution focusses on plasma-assisted catalyzed carbon nanostructure growth, and plasma catalysis for greenhouse gas conversion. Attention is paid to what can routinely be done, and where challenges persist.

关键词： atomic scale simulation plasma-catalyst

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Atomic and close-to-atomic scale manufacturing—A trend in manufacturing development

Fengzhou FANG

《机械工程前沿（英文）》 2016年第11卷第4期页码 325-327 doi: 10.1007/s11465-016-0402-1

摘要：

Manufacturing is the foundation of a nation’s economy. It is the primary industry to promote economic and social development. To accelerate and upgrade China’s manufacturing sector from “precision manufacturing” to “high-performance and high-quality manufacturing”, a new breakthrough should be found in terms of achieving a “leap-frog development”. Unlike conventional manufacturing, the fundamental theory of “Manufacturing 3.0” is beyond the scope of conventional theory; rather, it is based on new principles and theories at the atomic and/or close-to-atomic scale. Obtaining a dominant role at the international level is a strategic move for China’s progress.

关键词： atomic manufacturing Manufacturing 3.0 Manufacturing 2025 Industry 4.0

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Numerical simulation of micro scale flowing and boiling

Wen WANG, Rui ZHUAN,

《能源前沿（英文）》 2009年第3卷第4期页码 396-401 doi: 10.1007/s11708-009-0049-2

摘要： Numerical simulations of flowing and boiling in micro channels are presented, including the modeling of bubble dynamics of nucleate boiling, and a description of the interface of two phases with the volume-of-fluid (VOF). The two calculated cases are compared with related experimental data in literature. Some simulated results are found corresponding well to the experimental data. The simulated results also show the details of 3-dimensional heat transfer and the flow in micro channels, which are helpful to the investigation of the mechanism of two-phase heat transfer and flow in micro channels.

关键词： volume-of-fluid (VOF) micro channel nucleate boiling bubble dynamics simulation

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Simulation and experimental improvement on a small-scale Stirling thermo-acoustic engine

Mao CHEN,Yonglin JU

《能源前沿（英文）》 2016年第10卷第1期页码 37-45 doi: 10.1007/s11708-015-0390-6

摘要： Compared with the traditional engines, the thermo-acoustic engines are relatively new and can act as the linear compressors for refrigerators. Many institutes have shown great interest in this kind of machine for its absence of moving mechanical part. In this paper, the influence of the dimensions of the main parts of the small-scale Stirling thermo-acoustic engine was numerically simulated using a computer code called DeltaEC. The resonator and the resonator cavity were found to be the most convenient and effective in improving the performance of the engine. Based on the numerical simulation, a small-scale Stirling thermo-acoustic engine were constructed and experimentally investigated. Currently, with a resonator length of only 1 m, the working frequency of the engine was decreased to 90 Hz and the onset temperature difference was decreased to 198.2 K.

关键词： thermo-acoustic Stirling engine small-scale simulation experiment

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Applications of atomic force microscopy in immunology

Jiping Li, Yuying Liu, Yidong Yuan, Bo Huang

《医学前沿（英文）》 2021年第15卷第1期页码 43-52 doi: 10.1007/s11684-020-0769-6

摘要： Cellular mechanics, a major regulating factor of cellular architecture and biological functions, responds to intrinsic stresses and extrinsic forces exerted by other cells and the extracellular matrix in the microenvironment. Cellular mechanics also acts as a fundamental mediator in complicated immune responses, such as cell migration, immune cell activation, and pathogen clearance. The principle of atomic force microscopy (AFM) and its three running modes are introduced for the mechanical characterization of living cells. The peak force tapping mode provides the most delicate and desirable virtues to collect high-resolution images of morphology and force curves. For a concrete description of AFM capabilities, three AFM applications are discussed. These applications include the dynamic progress of a neutrophil-extracellular-trap release by neutrophils, the immunological functions of macrophages, and the membrane pore formation mediated by perforin, streptolysin O, gasdermin D, or membrane attack complex.

关键词： cellular mechanics atomic force microscopy neutrophil extracellular trap macrophage phagocytosis pore formation

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Pore-scale simulation of water/oil displacement in a water-wet channel

Jin Zhao, Guice Yao, Dongsheng Wen

《化学科学与工程前沿（英文）》 2019年第13卷第4期页码 803-814 doi: 10.1007/s11705-019-1835-y

摘要： Water/oil flow characteristics in a water-wet capillary were simulated at the pore scale to increase our understanding on immiscible flow and enhanced oil recovery. Volume of fluid method was used to capture the interface between oil and water and a pore-throat connecting structure was established to investigate the effects of viscosity, interfacial tension (IFT) and capillary number ( ). The results show that during a water displacement process, an initial continuous oil phase can be snapped off in the water-wet pore due to the capillary effect. By altering the viscosity of the displacing fluid and the IFT between the wetting and non-wetting phases, the snapped-off phenomenon can be eliminated or reduced during the displacement. A stable displacement can be obtained under high number conditions. Different displacement effects can be obtained at the same number due to its significant influence on the flow state, i.e., snapped-off flow, transient flow and stable flow, and ultralow IFT alone would not ensure a very high recovery rate due to the fingering flow occurrence. A flow chart relating flow states and the corresponding oil recovery factor is established.

关键词： VOF pore scale immiscible displacement EOR snap-off Ca

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Particle-scale simulation of fluidized bed with immersed tubes

ZHAO Yongzhi, JIANG Maoqiang, CHENG Yi

《化学科学与工程前沿（英文）》 2008年第2卷第3期页码 341-345 doi: 10.1007/s11705-008-0046-8

摘要： In order to simulate gas-solids flows with complex geometry, the boundary element method was incorporated into the implementation of a combined model of computational fluid dynamics and discrete element method. The resulting method was employed to simulate hydrodynamics in a fluidized bed with immersed tubes. The transient simulation results showed particle and bubble dynamics. The bubble coalescence and break-up behavior when passing the immersed tubes was successfully predicted. The gas-solid flow pattern in the fluidized bed is changed greatly because of the immersed tubes. As particles and gas are come in contact with the immersed tubes, the gas bubbles will be deformed. The collisions between particles and tubes will make the tubes surrounded by air pockets most of the time and this is unfavorable for the heat transfer between particles and tubes.

关键词： unfavorable computational gas-solid particle discrete

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Numerical simulation of sudden-expansion two-phase flows with two-scale second-order moment particle

ZENG Zhuoxiong, HAN Shoulei, ZHOU Lixing

《能源前沿（英文）》 2007年第1卷第2期页码 202-206 doi: 10.1007/s11708-007-0026-6

摘要： A two-scale second-order moment particle turbulence model is developed, based on the concept of particle large-scale fluctuation due to turbulence and particle small-scale fluctuation due to collision. The model is employed to simulate gas-particle flows in a sudden-expansion chamber. Simulation results are compared with the experimental results and with those obtained by the single-scale second-order moment two-phase turbulence model. It is shown that the two-scale model is with higher calculating accuracy than the single-scale model.

关键词： gas-particle single-scale second-order large-scale fluctuation second-order sudden-expansion

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Coupling analysis of passenger and train flows for a large-scale urban rail transit system

《工程管理前沿（英文）》 2023年第10卷第2期页码 250-261 doi: 10.1007/s42524-021-0180-2

摘要： Coupling analysis of passenger and train flows is an important approach in evaluating and optimizing the operation efficiency of large-scale urban rail transit (URT) systems. This study proposes a passenger–train interaction simulation approach to determine the coupling relationship between passenger and train flows. On the bases of time-varying origin–destination demand, train timetable, and network topology, the proposed approach can restore passenger behaviors in URT systems. Upstream priority, queuing process with first-in-first-serve principle, and capacity constraints are considered in the proposed simulation mechanism. This approach can also obtain each passenger’s complete travel chain, which can be used to analyze (including but not limited to) various indicators discussed in this research to effectively support train schedule optimization and capacity evaluation for urban rail managers. Lastly, the proposed model and its potential application are demonstrated via numerical experiments using real-world data from the Beijing URT system (i.e., rail network with the world’s highest passenger ridership).

关键词： urban rail transit coupling analysis passenger–train interaction large-scale simulation

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Experimental study on bubble behavior and CFD simulation of large-scale slurry bubble column reactor

Haoyi SUN, Tao LI, Weiyong YING, Dingye FANG

《化学科学与工程前沿（英文）》 2010年第4卷第4期页码 515-522 doi: 10.1007/s11705-010-0516-7

摘要： Slurry bubble column reactors (SBCR) is a three-phase fluidized reactor with outstanding advantages compared with other reactors and is difficult to scale-up due to lack of information on hydrodynamics and mass transfer over a wide range of operating conditions of commercial interest. In this paper, an experiment was conducted to investigate the bubble behavior in SBCR with a height of 5600 mm and an interior diameter of 480 mm. Bubble rise velocity, bubble diameter, and gas holdup in different radial and axial positions are measured in SBCR using four-channel conductivity probe. Tap water, air, and glass beads (mean diameter 75–150 μm) are used as liquid, gas, and solid phases, respectively. It shows that hydrodynamic parameters have good regularity in SBCR. Moreover, a commercial computational fluid dynamics (CFD) package, Fluent, was used to simulate the process in SBCR. The simulations were carried out using axi-symmetric 2-D grids. Data obtained from experiment and CFD simulation are compared, and results show that the tendency of simulation is almost uniform with the experiment, which can help to obtain further understanding about multiphase flow process and establish a model about the synthesis of alcohol ether fuel in SBCR.

关键词： SBCR four-channel conductivity probe hydrodynamics CFD

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A dynamic procedure based on the scale-similarity hypotheses for large-eddy simulation

ZHOU Bing, CUI Guixiang, CHEN Naixiang

《能源前沿（英文）》 2007年第1卷第4期页码 468-472 doi: 10.1007/s11708-007-0069-z

摘要： Current dynamic procedures in large-eddy simulation treat the two subgrid-scale stresses in the Germano identity with the same subgrid base model. Thus to get the base model coefficient, the coefficient must be assumed to be consta

关键词： large-eddy simulation Germano identity coefficient subgrid-scale

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Numerical simulation of bituminous coal combustion in a full-scale tiny-oil ignition burner: influence

Zhengqi LI, Chunlong LIU, Xiang ZHANG, Lingyan ZENG, Zhichao CHEN

《能源前沿（英文）》 2012年第6卷第3期页码 296-303 doi: 10.1007/s11708-012-0191-0

摘要： The progression of ignition was numerically simulated with the aim of realizing a full-scale tiny-oil ignition burner that is identical to the burner used in an 800 MWe utility boiler. The numerical simulations were conducted for four excess air ratios, 0.56, 0.75, 0.98 and 1.14 (corresponding to primary air velocities of 17, 23, 30 and 35 m/s, respectively), which were chosen because they had been used previously in practical experiments. The numerical simulations agreed well with the experimental results, which demonstrate the suitability of the model used in the calculations. The gas temperatures were high along the center line of the burner for the four excess air ratios. The flame spread to the burner wall and the high-temperature region was enlarged in the radial direction along the primary air flow direction. The O concentrations for the four excess air ratios were 0.5%, 1.1%, 0.9% and 3.0% at the exit of the second combustion chamber. The CO peak concentration was very high with values of 7.9%, 9.9%, 11.3% and 10.6% for the four excess air ratios at the exit of the second combustion chamber.

关键词： numerical simulation tiny-oil ignition burner pulverized coal temperature field

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超大规模并行计算：瓶颈与对策 None

Ze-yao MO

《信息与电子工程前沿（英文）》 2018年第19卷第10期页码 1251-1260 doi: 10.1631/FITEE.1800421

摘要：超大规模数值模拟极大依赖并行计算能力。从计算规模、计算效率和编程生产率3个维度，系统分析了超大规模并行计算能力的主要瓶颈，提出亟待研究的若干关键技术问题和技术对策。本文对推动数值模拟软件计算能力与超级计算机峰值性能的同步提升具有参考价值。

关键词：超大规模；数值模拟；并行计算；超级计算机

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Investigation of carbon dioxide photoreduction process in a laboratory-scale photoreactor by computational

《化学科学与工程前沿（英文）》 2022年第16卷第7期页码 1149-1163 doi: 10.1007/s11705-021-2096-0

摘要： The production of solar fuels via the photoreduction of carbon dioxide to methane by titanium oxide is a promising process to control greenhouse gas emissions and provide alternative renewable fuels. Although several reaction mechanisms have been proposed, the detailed steps are still ambiguous, and the limiting factors are not well defined. To improve our understanding of the mechanisms of carbon dioxide photoreduction, a multiphysics model was developed using COMSOL. The novelty of this work is the computational fluid dynamic model combined with the novel carbon dioxide photoreduction intrinsic reaction kinetic model, which was built based on three-steps, namely gas adsorption, surface reactions and desorption, while the ultraviolet light intensity distribution was simulated by the Gaussian distribution model and Beer-Lambert model. The carbon dioxide photoreduction process conducted in a laboratory-scale reactor under different carbon dioxide and water moisture partial pressures was then modeled based on the intrinsic kinetic model. It was found that the simulation results for methane, carbon monoxide and hydrogen yield match the experiments in the concentration range of 10⁻⁴ mol·m^–3 at the low carbon dioxide and water moisture partial pressure. Finally, the factors of adsorption site concentration, adsorption equilibrium constant, ultraviolet light intensity and temperature were evaluated.

关键词： carbon dioxide photoreduction computational fluid dynamic simulation kinetic model Langmuir adsorption

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Crystallographic orientation effect on cutting-based single atomic layer removal

Wenkun XIE, Fengzhou FANG

《机械工程前沿（英文）》 2020年第15卷第4期页码 631-644 doi: 10.1007/s11465-020-0599-x

摘要： The ever-increasing requirements for the scalable manufacturing of atomic-scale devices emphasize the significance of developing atomic-scale manufacturing technology. The mechanism of a single atomic layer removal in cutting is the key basic theoretical foundation for atomic-scale mechanical cutting. Material anisotropy is among the key decisive factors that could not be neglected in cutting at such a scale. In the present study, the crystallographic orientation effect on the cutting-based single atomic layer removal of monocrystalline copper is investigated by molecular dynamics simulation. When undeformed chip thickness is in the atomic scale, two kinds of single atomic layer removal mechanisms exist in cutting-based single atomic layer removal, namely, dislocation motion and extrusion, due to the differing atomic structures on different crystallographic planes. On close-packed crystallographic plane, the material removal is dominated by the shear stress-driven dislocation motion, whereas on non-close packed crystallographic planes, extrusion-dominated material removal dominates. To obtain an atomic, defect-free processed surface, the cutting needs to be conducted on the close-packed crystallographic planes of monocrystalline copper.

关键词： ACSM single atomic layer removal mechanism crystallographic orientation effect mechanical cutting Manufacturing III