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An Electro⁃thermal De⁃icing Model and Simulation Analysis Considering Ice Shedding
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作者 ZHANG Yingying YUAN Xiansheng +1 位作者 XIONG Jingjiang BU Xueqin 《Transactions of Nanjing University of Aeronautics and Astronautics》 2025年第2期162-177,共16页
The electro⁃thermal anti/de-icing systems have high heating efficiency and relatively simple structures,marking them as a key development direction for future icing protection.Existing simulation algorithms for electr... The electro⁃thermal anti/de-icing systems have high heating efficiency and relatively simple structures,marking them as a key development direction for future icing protection.Existing simulation algorithms for electrothermal de-icing seldom delve into comprehensive ice accretion-melting-deicing models that account for ice shedding.Therefore,the detachment behavior of ice layers during the heating process requires in-depth research and discussion.This paper physically models the phenomenon of ice shedding,incorporates the detachment behavior of ice layers during heating,improves the existing mathematical model for electro-thermal de-icing calculations,establishes an ice accretion-melting-deicing model for electro-thermal de-icing systems,and conducts numerical simulation,verification and optimization analysis of electro-thermal de-icing considering ice shedding.Through multi-condition de-icing numerical simulations of a specific wing model,it is found that ambient temperature can serve as a factor for adapting the electro heating anti/de-icing strategy to the environment.An optimization of heating heat flux density and heating/cooling time is conducted for the wing de-icing control law under the calculated conditions.The improved electrothermal de-icing model and algorithm developed in this paper provide solid technical support for the design of electrothermal de-icing systems. 展开更多
关键词 aircraft icing electro-thermal de-icing ice shedding electro-thermal control law numerical simulation
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Two Monte Carlo-based simulators for imaging-system modeling and projection simulation of flat-panel X-ray source
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作者 Meng-Ke Qi Ting He +7 位作者 Yi-Wen Zhou Jing Kang Zeng-Xiang Pan Song Kang Wang-Jiang Wu Jun Chen Ling-Hong Zhou Yuan Xu 《Nuclear Science and Techniques》 SCIE EI CAS CSCD 2024年第7期31-46,共16页
The advantages of a flat-panel X-ray source(FPXS)make it a promising candidate for imaging applications.Accurate imaging-system modeling and projection simulation are critical for analyzing imaging performance and res... The advantages of a flat-panel X-ray source(FPXS)make it a promising candidate for imaging applications.Accurate imaging-system modeling and projection simulation are critical for analyzing imaging performance and resolving overlapping projection issues in FPXS.The conventional analytical ray-tracing approach is limited by the number of patterns and is not applicable to FPXS-projection calculations.However,the computation time of Monte Carlo(MC)simulation is independent of the size of the patterned arrays in FPXS.This study proposes two high-efficiency MC projection simulators for FPXS:a graphics processing unit(GPU)-based phase-space sampling MC(gPSMC)simulator and GPU-based fluence sampling MC(gFSMC)simulator.The two simulators comprise three components:imaging-system modeling,photon initialization,and physical-interaction simulations in the phantom.Imaging-system modeling was performed by modeling the FPXS,imaging geometry,and detector.The gPSMC simulator samples the initial photons from the phase space,whereas the gFSMC simulator performs photon initialization from the calculated energy spectrum and fluence map.The entire process of photon interaction with the geometry and arrival at the detector was simulated in parallel using multiple GPU kernels,and projections based on the two simulators were calculated.The accuracies of the two simulators were evaluated by comparing them with the conventional analytical ray-tracing approach and acquired projections,and the efficiencies were evaluated by comparing the computation time.The results of simulated and realistic experiments illustrate the accuracy and efficiency of the proposed gPSMC and gFSMC simulators in the projection calculation of various phantoms. 展开更多
关键词 Flat-panel X-ray source(FPXS) Imaging-system modeling Projection simulation Monte Carlo-based simulators
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Novel Sum-of-Sinusoids Simulation Channel Modeling for 6G Multiple-Input Multiple-Output Vehicle-to-Everything Communications
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作者 Hao Jiang Hongming Zhang Ting Liu 《China Communications》 SCIE CSCD 2024年第1期242-259,共18页
In this paper,a statistical cluster-based simulation channel model with a finite number of sinusoids is proposed for depicting the multiple-input multiple-output(MIMO)communications in vehicleto-everything(V2X)environ... In this paper,a statistical cluster-based simulation channel model with a finite number of sinusoids is proposed for depicting the multiple-input multiple-output(MIMO)communications in vehicleto-everything(V2X)environments.In the proposed sum-of-sinusoids(SoS)channel model,the waves that emerge from the transmitter undergo line-of-sight(LoS)and non-line-of-sight(NLoS)propagation to the receiver,which makes the model suitable for describing numerous V2X wireless communication scenarios for sixth-generation(6G).We derive expressions for the real and imaginary parts of the complex channel impulse response(CIR),which characterize the physical propagation characteristics of V2X wireless channels.The statistical properties of the real and imaginary parts of the complex CIRs,i.e.,autocorrelation functions(ACFs),Doppler power spectral densities(PSDs),cross-correlation functions(CCFs),and variances of ACFs and CCFs,are derived and discussed.Simulation results are generated and match those predicted by the underlying theory,demonstrating the accuracy of our derivation and analysis.The proposed framework and underlying theory arise as an efficient tool to investigate the statistical properties of 6G MIMO V2X communication systems. 展开更多
关键词 complex CIRs LoS and NLoS propagation components MIMO V2X communication environments SoS simulation channel model statistical properties
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Enhancing mine groundwater system prediction:Full-process simulation of mining-induced spatio-temporal variations in hydraulic conductivities via modularized modeling
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作者 Shihao Meng Qiang Wu +1 位作者 Yifan Zeng Leiyu Gu 《International Journal of Mining Science and Technology》 SCIE EI CAS CSCD 2024年第12期1625-1642,共18页
The intricate interplay between rock mechanics and fracture-induced fluid flow during resource extrac-tion exerts profound effects on groundwater systems,posing a pivotal challenge for promoting green and safe develop... The intricate interplay between rock mechanics and fracture-induced fluid flow during resource extrac-tion exerts profound effects on groundwater systems,posing a pivotal challenge for promoting green and safe development in underground engineering.To address this,a novel numerical model with an explicit coupling simulation strategy is presented.This model integrates distinct modules for individual physical mechanisms,ensuring second-order accuracy through shared time integration,thereby overcoming lim-itations in simulating mining-induced strata damage,water flow,and permeability dynamics.A novel mathematical model is incorporated into the mechanical simulation to characterize the abrupt increase in permeability resulting from rock fracture propagation.This increase is quantified by evaluating the plastic damage state of rocks and incorporating a damage coefficient that is intrinsically linked to rock strength.The mechanical model tracks permeability changes due to mining.The flow model simulates aquifer-mine water interactions by calculating hydraulic conductivity and using dynamic zoning,adapt-ing to mining progress.When applied to a case study of a complex mine,this approach significantly improved the accuracy of water inflow rate predictions by 57%. 展开更多
关键词 Time-dependent permeability Overburden damage Mine water inflow Fluid-mechanical interaction Modular simulation
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Modeling and Simulation of the Characteristics of Pneumatic Cushion Cylinders 被引量:6
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作者 江泽民 张百海 +2 位作者 王涛 彭光正 王海涛 《Journal of Beijing Institute of Technology》 EI CAS 2002年第2期129-132,共4页
The analysis of the characteristics of the cushion process of the pneumatic cushion cylinder is presented, and the nonlinear model of pneumatic cushion cylinders is built in the form of nonlinear differential equation... The analysis of the characteristics of the cushion process of the pneumatic cushion cylinder is presented, and the nonlinear model of pneumatic cushion cylinders is built in the form of nonlinear differential equations. Besides, through the simulation of the pressure in the cushion chamber, the characteristics of the pneumatic cushion cylinder are obtained, which helps to understand the performance of the pneumatic cushion cylinder and improve or design the better cushion structure. 展开更多
关键词 pneumatic cushion cylinder nonlinear model simulation
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GEOMETRIC MODELING OF GENERATING-MANUFACTURED SPIRAL BEVEL GEARS BASED ON CUTTING SIMULATION 被引量:2
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作者 杜万里 张祖治 +1 位作者 贾爽 毛明 《Transactions of Nanjing University of Aeronautics and Astronautics》 EI 2010年第3期239-247,共9页
A geometric modeling method for generating-manufactured spiral bevel gears(SBGs) is proposed. It consists of two steps: (1) creating a reference model by simulating the process of cutting spiral bevel gear,(2) ... A geometric modeling method for generating-manufactured spiral bevel gears(SBGs) is proposed. It consists of two steps: (1) creating a reference model by simulating the process of cutting spiral bevel gear,(2) reconstructing the final solid model by collecting data points from the reference model and fitting these points into NURBS surfaces. In this method,cutting simulation avoids abstruse mathematical theories and complex methods,thus making it convenient to obtain data points on the complex tooth surface before the gear is manufactured and efficient to increase the accuracy of the solid model. Also,the representations of tooth surfaces of the final model is unified as a NURBS surface function. The NURBS surface is continuous and smooth,thus it is available for wide applications in CAD/CAE. The experiment proves that the method can be used to establish an accurate pair of SBG models,thus providing a feasible and effective way for CAD/CAE modeling. 展开更多
关键词 surface reconstruction modeling spiral bevel gear
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Multidisciplinary and multi-fidelity coupling methods in aircraft engine simulations
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作者 YANG Xin XIE Pengfu +2 位作者 DONG Xuezhi HE Ai TAN Chunqing 《推进技术》 北大核心 2025年第5期1-12,共12页
To address the limitations of existing coupling methods in aero-engine system simulation,which fail to adaptively adjust iterative parameters and coupling relationships,which can result in low efficiency and in⁃stabil... To address the limitations of existing coupling methods in aero-engine system simulation,which fail to adaptively adjust iterative parameters and coupling relationships,which can result in low efficiency and in⁃stability,this study introduces a‘Dynamic Event-Driven Co-Simulation’algorithm integrated with decision tree algorithms.This algorithm separates the overall coupling relationships and the main solver from the primary mod⁃el,utilizing a dynamic event monitoring module to adaptively adjust simulation strategies,including iteration pa⁃rameters,coupling relationships,and convergence criteria.This facilitates efficient adaptive simulations of dy⁃namic events while balancing solution accuracy and computational efficiency.The research focuses on a twinshaft turbofan engine,establishing six system-level models that encompass overall performance and various sub⁃systems based on three coupling methods,along with a multidisciplinary multi-fidelity simulation framework in⁃corporating a 3D CFD nozzle model.The study tests both model exchange and coupled simulation methods under a 14 s transient acceleration and deceleration scenario.In a 100%throttle condition,a high-fidelity nozzle model is used to analyze the sensitivity of different convergence criteria on computational efficiency and accuracy.Re⁃sults indicate that the accuracy and efficiency achieved with this method are comparable to those of PROOSIS soft⁃ware(18 s and 35 s,respectively),while being 71%more efficient than Simulink software(62 s and 120 s,re⁃spectively).Furthermore,appropriately relaxing the convergence criteria for the 0D model(from 10-6 to 10-4)while enhancing those for the 3D model(from 3000 steps to 6000 steps)can effectively balance computational accuracy and efficiency. 展开更多
关键词 AERO-ENGINE Multi-fidelity simulation Overall performance CO-simulation Integrated model Zooming strategy
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Solubility and Thermodynamic Modeling of 3⁃Nitro⁃1,2,4⁃triazole⁃5⁃one(NTO)in Different Binary Solvents 被引量:1
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作者 GUO Hao-qi YANG Yu-lin 《含能材料》 北大核心 2025年第3期295-303,共9页
Using a dynamic laser monitoring technique,the solubility of 3-nitro-1,2,4-triazole-5-one(NTO)was investigated in two different binary systems,namely hydroxylamine nitrate(HAN)-water and boric acid(HB)-water ranging f... Using a dynamic laser monitoring technique,the solubility of 3-nitro-1,2,4-triazole-5-one(NTO)was investigated in two different binary systems,namely hydroxylamine nitrate(HAN)-water and boric acid(HB)-water ranging from 278.15 K to 318.15 K.The solubility in each system was found to be positively correlated with temperature.Furthermore,solubility data were analyzed using four equations:the modified Apelblat equation,Van’t Hoff equation,λh equation and CNIBS/R-K equations,and they provided satisfactory results for both two systems.The average root-mean-square deviation(105RMSD)values for these models were less than 13.93.Calculations utilizing the Van’t Hoff equation and Gibbs equations facilitated the derivation of apparent thermodynamic properties of NTO dissolution in the two systems,including values for Gibbs free energy,enthalpy and entropy.The%ζ_(H)is larger than%ζ_(TS),and all the%ζ_(H)data are≥58.63%,indicating that the enthalpy make a greater contribution than entropy to theΔG_(soln)^(Θ). 展开更多
关键词 3-nitro-l 2 4-triazole-5-one(NTO) SOLUBILITY thermodynamic models apparent thermodynamic analysis
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SIMULATION MODELING FOR SOFT SWITCHING COMBINATION DC DC CONVERTER
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作者 邢岩 严仰光 《Transactions of Nanjing University of Aeronautics and Astronautics》 EI 1999年第2期125-128,共4页
A frequency domain modeling method is given for a soft switching combination DC DC converter worked in current controlled discrete pulse modulation mode. A equivalent model for the current loop as one forward com... A frequency domain modeling method is given for a soft switching combination DC DC converter worked in current controlled discrete pulse modulation mode. A equivalent model for the current loop as one forward component in the converter system is built up directly at the first time. Using time domain simulation and Fourier transform, the method is helpful for system performance analysis and converter voltage regulator design, and can be applied to soft switching combination inverter. 展开更多
关键词 power converters control simulation mo deling
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Molecular simulation study of the microstructures and properties of pyridinium ionic liquid[HPy][BF_(4)]mixed with acetonitrile
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作者 XU Jian-Qiang MA Zhao-Peng +2 位作者 CHENG Si LIU Zhi-Cong ZHU Guang-Lai 《原子与分子物理学报》 CAS 北大核心 2025年第4期27-32,共6页
The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this wo... The microstructures and thermodynamic properties of mixed systems comprising pyridinium ionic liquid[HPy][BF_(4)]and acetonitrile at different mole fractions were studied using molecular dynamics simulation in this work.The following properties were determined:density,self-diffusion coefficient,excess molar volume,and radial distribution function.The results show that with an increase in the mole fraction of[HPy][BF_(4)],the self-diffusion coefficient decreases.Additionally,the excess molar volume initially decreases,reaches a minimum,and then increases.The rules of radial distribution functions(RDFs)of characteristic atoms are different.With increasing the mole fraction of[HPy][BF_(4)],the first peak of the RDFs of HA1-F decreases,while that of CT6-CT6 rises at first and then decreases.This indicates that the solvent molecules affect the polar and non-polar regions of[HPy][BF_(4)]differently. 展开更多
关键词 Pyridinium ionic liquids Thermodynamic properties Molecular dynamics simulation Radial distribution functions
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A novel heuristic pathfinding algorithm for 3D security modeling and vulnerability assessment
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作者 Jun Yang Yue-Ming Hong +2 位作者 Yu-Ming Lv Hao-Ming Ma Wen-Lin Wang 《Nuclear Science and Techniques》 2025年第5期152-166,共15页
Vulnerability assessment is a systematic process to identify security gaps in the design and evaluation of physical protection systems.Adversarial path planning is a widely used method for identifying potential vulner... Vulnerability assessment is a systematic process to identify security gaps in the design and evaluation of physical protection systems.Adversarial path planning is a widely used method for identifying potential vulnerabilities and threats to the security and resilience of critical infrastructures.However,achieving efficient path optimization in complex large-scale three-dimensional(3D)scenes remains a significant challenge for vulnerability assessment.This paper introduces a novel A^(*)-algorithmic framework for 3D security modeling and vulnerability assessment.Within this framework,the 3D facility models were first developed in 3ds Max and then incorporated into Unity for A^(*)heuristic pathfinding.The A^(*)-heuristic pathfinding algorithm was implemented with a geometric probability model to refine the detection and distance fields and achieve a rational approximation of the cost to reach the goal.An admissible heuristic is ensured by incorporating the minimum probability of detection(P_(D)^(min))and diagonal distance to estimate the heuristic function.The 3D A^(*)heuristic search was demonstrated using a hypothetical laboratory facility,where a comparison was also carried out between the A^(*)and Dijkstra algorithms for optimal path identification.Comparative results indicate that the proposed A^(*)-heuristic algorithm effectively identifies the most vulnerable adversarial pathfinding with high efficiency.Finally,the paper discusses hidden phenomena and open issues in efficient 3D pathfinding for security applications. 展开更多
关键词 Physical protection system 3D modeling and simulation Vulnerability assessment A^(*)Heuristic Pathfinding Dijkstra algorithm
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Modeling and Identification of Anisotropic Damping Property of Ni-Based Alloys by FEM-Simulation
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作者 韩建保 《Journal of Beijing Institute of Technology》 EI CAS 2001年第3期255-259,共5页
The modeling and identification of anisotropic damping property of Ni based single crystal alloys are presented. The anisotropic material damping property is modeled by 3 D rheological equations and identified by us... The modeling and identification of anisotropic damping property of Ni based single crystal alloys are presented. The anisotropic material damping property is modeled by 3 D rheological equations and identified by using specimen modal damping ratios and FEM simulation. The measured damping ratios which exhibit strong anisotropy are predicted better by the method presented than by other methods. 展开更多
关键词 single crystal alloy ANISOTROPY modal analysis FEM simulation
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Explosion resistance performance of reinforced concrete box girder coated with polyurea:Model test and numerical simulation
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作者 Guangpan Zhou Rong Wang +2 位作者 Mingyang Wang Jianguo Ding Yuye Zhang 《Defence Technology(防务技术)》 SCIE EI CAS CSCD 2024年第3期1-18,共18页
To study the anti-explosion protection effect of polyurea coating on reinforced concrete box girder,two segmental girder specimens were made at a scale of 1:3,numbered as G(without polyurea coating)and PCG(with polyur... To study the anti-explosion protection effect of polyurea coating on reinforced concrete box girder,two segmental girder specimens were made at a scale of 1:3,numbered as G(without polyurea coating)and PCG(with polyurea coating).The failure characteristics and dynamic responses of the specimens were compared through conducting explosion tests.The reliability of the numerical simulation using LS-DYNA software was verified by the test results.The effects of different scaled distances,reinforcement ratios,concrete strengths,coating thicknesses and ranges of polyurea were studied.The results show that the polyurea coating can effectively enhance the anti-explosion performance of the girder.The top plate of middle chamber in specimen G forms an elliptical penetrating hole,while that in specimen PCG only shows a very slight local dent.The peak vertical displacement and residual displacement of PCG decrease by 74.8% and 73.7%,respectively,compared with those of specimen G.For the TNT explosion with small equivalent,the polyurea coating has a more significant protective effect on reducing the size of fracture.With the increase of TNT equivalent,the protective effect of polyurea on reducing girder displacement becomes more significant.The optimal reinforcement ratio,concrete strength,thickness and range of polyurea coating were also drawn. 展开更多
关键词 Explosive load Explosion resistance performance model test POLYUREA Concrete box girder Numerical simulation
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Physical Modeling of Reconfigurable Intelligent Surface for Channel Modeling
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作者 MiaoWei Dou Jianwu +1 位作者 Cui Yijun Yang Zhenyu 《China Communications》 2025年第2期128-142,共15页
In this paper,a physical model of RIS of bistatic polarized radar cross section is derived starting from the Stratton-Chu equations under the assumptions of physical optics,PEC,far field and rectangular RIS element.In... In this paper,a physical model of RIS of bistatic polarized radar cross section is derived starting from the Stratton-Chu equations under the assumptions of physical optics,PEC,far field and rectangular RIS element.In the context of important physical characteristics of the backscattering polarization of RIS,the modeling of the RIS wireless channel requires a tradeoff between complexity and accuracy,as well as usability and simplicity.For channel modeling of RIS systems,RIS is modelled as multi-equivalent virtual base stations(BSs)induced by multi polarized electromagnetic waves from different incident directions.The comparison between test and simulation results demonstrates that the proposed algorithm effectively captures the key characteristics of the general RIS element polarization physical model and provides accurate results. 展开更多
关键词 channel modeling map-based hybrid channel model polarized model Reconfigurable intelligent surface(RIS)
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Research and development of the automatic modeling system for Monte Carlo particle transport simulation 被引量:58
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作者 吴宜灿 李莹 +7 位作者 卢磊 丁爱平 胡海敏 曾勤 罗月童 郑善良 黄群英 陈义学 《核科学与工程》 CSCD 北大核心 2006年第1期20-27,78,共9页
在广泛调研和分析现有几何建模方法特点的基础上研发了具有可视化用户界面的自动建模程序系统MCAM。它可以实现多种商用软件CAD模型与McNP模型之间的相互转换,且提供了模型建立、预处理、属性分析等基本功能和计算结果可视化及基于医... 在广泛调研和分析现有几何建模方法特点的基础上研发了具有可视化用户界面的自动建模程序系统MCAM。它可以实现多种商用软件CAD模型与McNP模型之间的相互转换,且提供了模型建立、预处理、属性分析等基本功能和计算结果可视化及基于医学映像建模接口等扩展功能。全面系统地介绍了MCAM的设计思想与原理、总体结构、主要功能和国际合作协议框架下的应用测试等情况。实践表明,它是一个实用的MCNP计算辅助工具和核设计与核分析质量保证工具。 展开更多
关键词 MCNP CAD 建模 可视化 蒙特卡罗方法蒙特卡罗粒子输运计算自动建模程序系统的研究与发展
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Effects of Spark Ignition Engine Operating Parameters on Its Cyclic Variation ——Modeling and Simulation
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作者 纪常伟 《Journal of Beijing Institute of Technology》 EI CAS 2002年第3期332-336,共5页
An engine cyclic variation model has been built by using the residual gas temperature for the n th cycle as the input of the model, through constant pressure intake process, adiabatic compression process, constan... An engine cyclic variation model has been built by using the residual gas temperature for the n th cycle as the input of the model, through constant pressure intake process, adiabatic compression process, constant volume combustion process, adiabatic expansion process, adiabatic blow down process and constant pressure exhaust process to approximate the thermodynamic processes in the cylinder, finally the residual gas temperature for the ( n+1) th cycle can be estimated. Because of the adding of engine operating parameters such as engine speed, spark advance, equivalence ratio, intake air pressure, intake air temperature to the model, effects of these parameters on cyclic variation can be estimated quantitatively. Since residual gas temperature fluctuation between cycles reflects the circumstances of engine cyclic variation, parameters to which residual gas temperature is sensitive are most likely used as the means to control cyclic variation. Model simulation shows that for the nearly stiochiometric mixture, cyclic variation is not obvious or even quite stable, but for the lean mixture, under the circumstances of partial load and larger spark advances, engine cyclic variations occur chaotically or with bifurcation. 展开更多
关键词 cyclic variation modeling residual gas temperature spark ignition engine
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SolarDesign:An online photovoltaic device simulation and design platform
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作者 Wei E.I.Sha Xiaoyu Wang +8 位作者 Wenchao Chen Yuhao Fu Lijun Zhang Liang Tian Minshen Lin Shudi Jiao Ting Xu Tiange Sun Dongxue Liu 《Chinese Physics B》 2025年第1期135-141,共7页
Solar Design(https://solardesign.cn/)is an online photovoltaic device simulation and design platform that provides engineering modeling analysis for crystalline silicon solar cells,as well as emerging high-efficiency ... Solar Design(https://solardesign.cn/)is an online photovoltaic device simulation and design platform that provides engineering modeling analysis for crystalline silicon solar cells,as well as emerging high-efficiency solar cells such as organic,perovskite,and tandem cells.The platform offers user-updatable libraries of basic photovoltaic materials and devices,device-level multi-physics simulations involving optical–electrical–thermal interactions,and circuit-level compact model simulations based on detailed balance theory.Employing internationally advanced numerical methods,the platform accurately,rapidly,and efficiently solves optical absorption,electrical transport,and compact circuit models.It achieves multi-level photovoltaic simulation technology from“materials to devices to circuits”with fully independent intellectual property rights.Compared to commercial softwares,the platform achieves high accuracy and improves speed by more than an order of magnitude.Additionally,it can simulate unique electrical transport processes in emerging solar cells,such as quantum tunneling,exciton dissociation,and ion migration. 展开更多
关键词 photovoltaic device simulation silicon solar cells organic and perovskite solar cells multi-physics and circuit simulation
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Molecular dynamics simulations of collision cascades in polycrystalline tungsten
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作者 Lixia Liu Mingxuan Jiang +3 位作者 Ning Gao Yangchun Chen Wangyu Hu Hiuqiu Deng 《Chinese Physics B》 2025年第4期468-476,共9页
Using molecular dynamics methods,simulations of collision cascades in polycrystalline tungsten(W)have been conducted in this study,including different primary-knock-on atom(PKA)directions,grain sizes,and PKA energies ... Using molecular dynamics methods,simulations of collision cascades in polycrystalline tungsten(W)have been conducted in this study,including different primary-knock-on atom(PKA)directions,grain sizes,and PKA energies between 1 keV and 150 keV.The results indicate that a smaller grain size leads to more defects forming in grain boundary regions during cascade processes.The impact of high-energy PKA may cause a certain degree of distortion of the grain boundaries,which has a higher probability in systems with smaller grain sizes and becomes more pronounced as the PKA energy increases.The direction of PKA can affect the formation and diffusion pathways of defects.When the PKA direction is perpendicular to the grain boundary,defects preferentially form near the grain boundary regions;by contrast,defects are more inclined to form in the interior of the grains.These results are of great significance for comprehending the changes in the performance of polycrystalline W under the high-energy fusion environments and can provide theoretical guidance for further optimization and application of W-based plasma materials. 展开更多
关键词 collision cascades molecular dynamics simulations TUNGSTEN POLYCRYSTALLINE
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Improving the reliability of classical molecular dynamics simulations in battery electrolyte design
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作者 Xin He Yujie Zhang +5 位作者 Haomiao Li Min Zhou Wei Wang Ruxing Wang Kai Jiang Kangli Wang 《Journal of Energy Chemistry》 2025年第2期34-41,I0002,共9页
Explorations into new electrolytes have highlighted the critical impact of solvation structure on battery performance,Classical molecular dynamics(CMD)using semi-empirical force fields has become an essential tool for... Explorations into new electrolytes have highlighted the critical impact of solvation structure on battery performance,Classical molecular dynamics(CMD)using semi-empirical force fields has become an essential tool for simulating solvation structures.However,mainstream force fields often lack accuracy in describing strong ion-solvent interactions,causing disparities between CMD simulations and experimental observations.Although some empirical methods have been employed in some of the studies to address this issue,their effectiveness has been limited.Our CMD research,supported by quantum chemical calculations and experimental data,reveals that the solvation structure is influenced not only by the charge model but also by the polarization description.Previous empirical approaches that focused solely on adjusting ion-solvent interaction strengths overlooked the importance of polarization effects.Building on this insight,we propose integrating the Drude polarization model into mainstream force fields and verify its feasibility in carbonate,ether,and nitrile electrolytes.Our experimental results demonstrate that this approach significantly enhances the accuracy of CMD-simulated solvation structures.This work is expected to provide a more reliable CMD method for electrolyte design,shielding researchers from the pitfalls of erroneous simulation outcomes. 展开更多
关键词 ELECTROLYTE Classical molecular dynamics Solvation structure simulations
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Magnetohydrodynamic simulation study of impurity radiation-excited and driven tearing mode
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作者 Yiming ZU Zhiwei MA Yuchen XU 《Plasma Science and Technology》 2025年第3期22-29,共8页
Tearing modes may play an important role in the density limit disruption.The Magnetohydrodynamic(MHD)code CLT with impurity modules is used to study the tearing mode excited and driven by impurity radiation.The impuri... Tearing modes may play an important role in the density limit disruption.The Magnetohydrodynamic(MHD)code CLT with impurity modules is used to study the tearing mode excited and driven by impurity radiation.The impurity radiation can lead to plasma contraction and local enhancement of the current density.When the locally enhanced region of the current density approaches to the resonance surface,the tearing mode can be excited,even if the tearing mode is stable in the initial equilibrium.Through a scan of the initial atomic number(Z)and impurity concentrations,it is found that impurities with different Z values exhibit similar behaviors in the radiation-driven tearing mode.The impurity radiation can drive tearing mode growth through temperature cooling near the resonance surface,and there exists a linear relationship between the temperature perturbation caused by impurity radiation and the linear growth rate of the tearing mode.Additionally,the impurity can promote the growth of magnetic islands through the radiation cooling inside the magnetic island,and there exists a correlation between the initial parameters of impurity and the width of the saturated magnetic island. 展开更多
关键词 impurity radiation tearing mode MHD simulation
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