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Automatic gating and riser system design and defect control for K4169 superalloy guide blade casting based on parametric 3D modeling-simulation integrated system
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作者 Le-chuan Li Ya-jun Yin +4 位作者 Bing-zheng Fan Guo-yan Shui Xiao-yuan Ji Jian-xin Zhou Lei Jin 《China Foundry》 2026年第1期20-30,共11页
Automation and intelligence have become the primary trends in the design of investment casting processes.However,the design of gating and riser systems still lacks precise quantitative evaluation criteria.Numerical si... Automation and intelligence have become the primary trends in the design of investment casting processes.However,the design of gating and riser systems still lacks precise quantitative evaluation criteria.Numerical simulation plays a significant role in quantitatively evaluating current processes and making targeted improvements,but its limitations lie in the inability to dynamically reflect the formation outcomes of castings under varying process conditions,making real-time adjustments to gating and riser designs challenging.In this study,an automated design model for gating and riser systems based on integrated parametric 3D modeling-simulation framework is proposed,which enhances the flexibility and usability of evaluating the casting process by simulation.Firstly,geometric feature extraction technology is employed to obtain the geometric information of the target casting.Based on this information,an automated design framework for gating and riser systems is established,incorporating multiple structural parameters for real-time process control.Subsequently,the simulation results for various structural parameters are analyzed,and the influence of these parameters on casting formation is thoroughly investigated.Finally,the optimal design scheme is generated and validated through experimental verification.Simulation analysis and experimental results show that using a larger gate neck(24 mm in side length) and external risers promotes a more uniform temperature distribution and a more stable flow state,effectively eliminating shrinkage cavities and enhancing process yield by 15%. 展开更多
关键词 numerical simulation automatic design investment casting parametric 3D modeling gating and riser system
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Parametric Instabilities of Parallel Propagating Circularly Polarized Alfven Waves:One-Dimensional Hybrid Simulations
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作者 何鹏 高新亮 +1 位作者 陆全明 赵金松 《Chinese Physics Letters》 SCIE CAS CSCD 2015年第11期85-91,共7页
By performing one-dimensional (l-D) hybrid simulations, we analyze in detail the parametric instabilities of the Alfv^n waves with a spectrum in a low beta plasma. The parametric instabilities experience two stages.... By performing one-dimensional (l-D) hybrid simulations, we analyze in detail the parametric instabilities of the Alfv^n waves with a spectrum in a low beta plasma. The parametric instabilities experience two stages. In the first stage, the density modes are excited and immediately couple with the pump Alfv6n waves. In the second stage, each pump Alfv^n wave decays into a density mode and a daughter Alfv6n mode similar to the monochromatic cases. Ftlrthermore, the proton velocity beam will also be formed after the saturation of the parametric instabilities. When the plasma beta is high, the parametric decay in the second stage will be strongly suppressed. 展开更多
关键词 parametric Instabilities of Parallel Propagating Circularly Polarized Alfven Waves:One-Dimensional Hybrid simulations FIGURE
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Robust Modeling, Sliding-Mode Controller, and Simulation of an Underactuated ROV Under Parametric Uncertainties and Disturbances 被引量:2
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作者 Mostafa Eslami Cheng Siong Chin Amin Nobakhti 《Journal of Marine Science and Application》 CSCD 2019年第2期213-227,共15页
A dynamic model of a remotely operated vehicle(ROV)is developed.The hydrodynamic damping coefficients are estimated using a semi-predictive approach and computational fluid dynamic software ANSYS-CFX?and WAMIT?.A slid... A dynamic model of a remotely operated vehicle(ROV)is developed.The hydrodynamic damping coefficients are estimated using a semi-predictive approach and computational fluid dynamic software ANSYS-CFX?and WAMIT?.A sliding-mode controller(SMC)is then designed for the ROV model.The controller is subsequently robustified against modeling uncertainties,disturbances,and measurement errors.It is shown that when the system is subjected to bounded uncertainties,the SMC will preserve stability and tracking response.The paper ends with simulation results for a variety of conditions such as disturbances and parametric uncertainties. 展开更多
关键词 Remotely operated vehicle ROBUST MODELING Sliding-mode control simulation Disturbances parametric UNCERTAINTIES
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Design and Parametric Simulation of a Miniaturized PIFA Antenna for the PCS Band 被引量:1
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作者 Abdelhakim Elouadih Ahmed Oulad-Said Moha Mrabet Hassani 《Wireless Engineering and Technology》 2013年第2期105-111,共7页
This paper describes the design and simulation by HFSS simulator of a probe-fed Planar Inverted-F Antenna (PIFA) for the use in PCS band [1850 MHz - 1990 MHz]. A methodology based on parametric simulations (parameters... This paper describes the design and simulation by HFSS simulator of a probe-fed Planar Inverted-F Antenna (PIFA) for the use in PCS band [1850 MHz - 1990 MHz]. A methodology based on parametric simulations (parameters are ground plan dimensions, height of radiating plate, feeding point position, shorting plate dimensions and positioning) was used to design optimized antenna. The simulation allowed the characterization of the designed antenna and the computing of different antenna parameters like S11 parameter, resonant frequency, SWR, bandwidth impedance in feeding point, gain, 2D and 3D diagram pattern, Fields distribution. The simulation results are interesting and respect the mean PCS requirements. 展开更多
关键词 PCS HFSS PIFA Patch ANTENNA parametric simulation
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Three-Dimension Parametric Simulation of Knitted Fabric Based on the Twisted Loop Model
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作者 瞿畅 徐萌 +2 位作者 王君泽 蔡雄 张小萍 《Journal of Donghua University(English Edition)》 EI CAS 2014年第1期1-5,共5页
To enhance the realistic simulation effect of knitted fabric,a new three-dimension( 3D) twisted loop model was proposed. This model was constructed by using Non-uniform Rational B-Spline( NURBS) surface. The control p... To enhance the realistic simulation effect of knitted fabric,a new three-dimension( 3D) twisted loop model was proposed. This model was constructed by using Non-uniform Rational B-Spline( NURBS) surface. The control points of this surface were generated through rotating the cross-section along the center path of yarn. The cross-section of yarn was generated based on the two-level hexagonal close packing model. Both of the center path and the cross-section were fitted by NURBS. With this twisted loop model,3D parametric simulation of knitted fabric was realized in 3DS MAX by utilizing MAXScript and analyzing the relationships between structure parameters( including the wale-spacing, the course-spacing,the yarn diameter,and the fabric thickness) and geometric model. The simulation of knitted fabric has 3D realistic twist effect clearly. Furthermore,the structure parameters and the twist parameters of fabric can be modified interactively. 展开更多
关键词 knitted fabric twist model parametric simulation
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Design and Parametric Simulation of a Bi-Band Miniaturized PIFA Antenna for the GSM900 and DCS1800 Bands
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作者 Abdelhakim Elouadih Ahmed Oulad-Said Moha Mrabet Hassani 《Journal of Electromagnetic Analysis and Applications》 2013年第5期189-195,共7页
This paper describes the design and simulation by HFSS simulator of a probe-fed Planar Inverted-F Antenna (PIFA) for the use in GSM900 band [890 MHz - 960 MHz] and DCS1800 band [1710 MHz - 1880 MHz]. A methodology bas... This paper describes the design and simulation by HFSS simulator of a probe-fed Planar Inverted-F Antenna (PIFA) for the use in GSM900 band [890 MHz - 960 MHz] and DCS1800 band [1710 MHz - 1880 MHz]. A methodology based on parametric simulations (parameters are ground plan lenght, height of radiating plate, feeding point position, shorting plate width and position) was used to design optimized antenna. The simulation allowed the characterization of the designed antenna and the computing of different antenna parameters like S11 parameter, resonant frequency, VSWR, bandwidth, impedance in feeding point, gain, diagram pattern and Fields distribution. The results were very interesting and respect the GSM requirements. 展开更多
关键词 GSM DCS HFSS PIFA Patch ANTENNA parametric simulation
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Experimental simulation of spin-1 states by second-order type-Ⅱ parametric down-conversion
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作者 ZHAO Jia-qiang CAO Lian-zhen +1 位作者 YANG Yang LU Huai-xin 《Optoelectronics Letters》 EI 2017年第1期74-76,共3页
In this paper,by using the second-order parametric down-conversion of the nonlinear crystal,the spin-1 state is simulated by the two-photon polarization entangled modes. Through adjusting the laser pulse power density... In this paper,by using the second-order parametric down-conversion of the nonlinear crystal,the spin-1 state is simulated by the two-photon polarization entangled modes. Through adjusting the laser pulse power density,the efficiency of second-order parametric down-conversion is enhanced. The intensity of the spin-1 state is 0.5/s. The fidelity of the state is up to F=0.891±0.002,and the contrast is C=17.3. The results provide a new method for Stern-Gerlach measurement on the spin-1 system. 展开更多
关键词 parametric entangled fidelity entanglement simplified photon adjusting teleportation compensate entropy
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Building Daylight Simulation Analysis Based on Ladybug+Honeybee Parametric Approach:A Case Study of Gando Primary School 被引量:1
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作者 Weizheng Tong 《Journal of Architectural Research and Development》 2023年第4期7-14,共8页
The Gando Primary School project faces several challenges like extreme environmental constraints,resource scarcity,and design requirements.These challenges include the hot climate of Burkina Faso,economic underdevelop... The Gando Primary School project faces several challenges like extreme environmental constraints,resource scarcity,and design requirements.These challenges include the hot climate of Burkina Faso,economic underdevelopment,building material scarcity,and lack of electrical resources.To implement an architectural design for the classrooms that accommodates these difficulties,especially in the absence of an electrical system,architect Francis Kéréemployed various passive design strategies that can provide shelter from the rain and heat while achieving essential lighting levels and ventilation.This paper used Gando Primary School as the research object and utilized the parametric tools of Ladybug+Honeybee(L+H)to conduct numerical simulations and evaluations of the building’s daylighting,glare analysis,and indoor thermal comfort.The aim of this study is to investigate the application of passive design strategies in energy conservation under extreme environmental conditions,propose a parametric energy-saving evaluation strategy with L+H,and explore energy-saving design ideas in economically underdeveloped Third World countries. 展开更多
关键词 Gando Primary School parametric Passive energy conservation Ladybug+Honeybee
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Harmonic balance simulation of the influence of component uniformity and reliability on the performance of a Josephson traveling wave parametric amplifier
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作者 郑煜臻 熊康林 +1 位作者 冯加贵 杨辉 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第4期339-343,共5页
A Josephson traveling wave parametric amplifier(JTWPA),which is a quantum-limited amplifier with high gain and large bandwidth,is the core device of large-scale measurement and control systems for quantum computing.A ... A Josephson traveling wave parametric amplifier(JTWPA),which is a quantum-limited amplifier with high gain and large bandwidth,is the core device of large-scale measurement and control systems for quantum computing.A typical JTWPA consists of thousands of Josephson junctions connected in series to form a transmission line and hundreds of shunt LC resonators periodically loaded along the line for phase matching.Because the variation of these capacitors and inductors can be detrimental to their high-frequency characteristics,the fabrication of a JTWPA typically necessitates precise processing equipment.To guide the fabrication process and further improve the design for manufacturability,it is necessary to understand how each electronic component affects the amplifier.In this paper,we use the harmonic balance method to conduct a comprehensive study on the impact of nonuniformity and fabrication yield of the electronic components on the performance of a JTWPA.The results provide insightful and scientific guidance for device design and fabrication processes. 展开更多
关键词 Josephson traveling wave parametric amplifier(JTWPA) harmonic balance method YIELDS UNIFORMITY
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Modularized and Parametric Modeling Technology for Finite Element Simulations of Underground Engineering under Complicated Geological Conditions
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作者 Jiaqi Wu Li Zhuo +4 位作者 Jianliang Pei Yao Li Hongqiang Xie Jiaming Wu Huaizhong Liu 《Computer Modeling in Engineering & Sciences》 SCIE EI 2024年第7期621-645,共25页
The surrounding geological conditions and supporting structures of underground engineering are often updated during construction,and these updates require repeated numerical modeling.To improve the numerical modeling ... The surrounding geological conditions and supporting structures of underground engineering are often updated during construction,and these updates require repeated numerical modeling.To improve the numerical modeling efficiency of underground engineering,a modularized and parametric modeling cloud server is developed by using Python codes.The basic framework of the cloud server is as follows:input the modeling parameters into the web platform,implement Rhino software and FLAC3D software to model and run simulations in the cloud server,and return the simulation results to the web platform.The modeling program can automatically generate instructions that can run the modeling process in Rhino based on the input modeling parameters.The main modules of the modeling program include modeling the 3D geological structures,the underground engineering structures,and the supporting structures as well as meshing the geometric models.In particular,various cross-sections of underground caverns are crafted as parametricmodules in themodeling program.Themodularized and parametric modeling program is used for a finite element simulation of the underground powerhouse of the Shuangjiangkou Hydropower Station.This complicatedmodel is rapidly generated for the simulation,and the simulation results are reasonable.Thus,this modularized and parametric modeling program is applicable for three-dimensional finite element simulations and analyses. 展开更多
关键词 Underground engineering modularized and parametric modeling finite element method complex geological structure cloud modeling
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Parametric Study by Dynamic Simulation of the Influence of the Air Infiltration Rate and the Convective Thermal Transfer Coefficient on the Thermal Behavior of Residential Buildings Built with Cut Lateritic Blocks 被引量:2
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作者 David Yemboini Kader Toguyeni Etienne Malbila 《Journal of Energy and Power Engineering》 2018年第4期177-185,共9页
Sustainable building design in dry tropical areas recommends reducing exposure of buildings to solar radiation and/or designing efficient enclosures with satisfactory thermal inertia.We propose in this paper a study o... Sustainable building design in dry tropical areas recommends reducing exposure of buildings to solar radiation and/or designing efficient enclosures with satisfactory thermal inertia.We propose in this paper a study of the influence of the infiltration rate in the building and the coefficient of thermal transfer by convection of the walls, on the thermal comfort using TRNSYS software. All the models carried out were validated by recognized scientific criteria, namely correlation (R) and determination (R2) coefficients on the one hand and NBME and CVRMSE coefficients defined by ASHARE, 2002 on the other hand. The results obtained indicate that the modulation of the air infiltration rate allows the simulations on TRNSYS to be compared to in-situ measurements, with an annual average relative difference of 2.86% on the temperature difference. Furthermore, depending on the parameterization of the heat transfer coefficients by convection of the internal and external walls of walls used in the STD, the average annual difference can be reduced by 1% to 4% between the predictions and the measurements. 展开更多
关键词 Cut lateritic blocks dynamic thermal simulation air infiltration thermal transfer coefficient by convection thermalbehavior.
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基于SolidWorks Simulation的“双肺模型”智能宠物烘干箱设计与试验
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作者 钱涛 李颖 +1 位作者 巨潮哲 费利君 《包装工程》 北大核心 2026年第2期143-156,共14页
目的为了全面改进宠物烘干箱的烘干效率与功能体验,设计一款“双向流通、多面循环”的“双肺模型”智能宠物烘干箱。方法提出“双肺模型”风道设计原理与原则,并使用SolidWorks Simulation有限元分析工具进行腔体建模及风力循环系统模... 目的为了全面改进宠物烘干箱的烘干效率与功能体验,设计一款“双向流通、多面循环”的“双肺模型”智能宠物烘干箱。方法提出“双肺模型”风道设计原理与原则,并使用SolidWorks Simulation有限元分析工具进行腔体建模及风力循环系统模拟试验,根据风道试验结果推导出“双肺模型”宠物烘干箱风道设计的基本构型,再结合腔体试验结果与智能设计方法进行产品外观造型与功能结构设计。结果基于SolidWorks Simulation仿真试验的有限元分析表明,17.5°凸面腔体、底部进风“三进两出”的“双肺模型”,用于宠物烘干箱的风道设计,能够最大限度地利用风速流动,发挥其风道效能以提升烘干效率。结论功能分析表明,由于“双肺模型”风道设计改善了腔体内的风速流通和空气循环,在降低风速的情况下,依然能够保持较好的烘干效率,而风速的降低有助于提升宠物适应性及减轻噪声干扰。烘干效果测试及用户体验评价验证了“双肺模型”风道设计对本产品功能体验的全方位改进。 展开更多
关键词 SolidWorks simulation 双肺模型 风道设计 宠物烘干箱 智能产品设计
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基于Plant Simulation的腕臂生产线仿真与优化研究
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作者 毛紫薇 樊燕 《河南科技》 2026年第2期39-45,共7页
【目的】腕臂是稳定高铁电网系统的核心支撑装置,其需求量随着高铁建设的发展不断增加。针对当前接触网腕臂生产线存在的生产效率低下等问题展开研究,旨在优化生产流程,提升产能与资源利用率。【方法】运用生产线平衡方法对腕臂生产过... 【目的】腕臂是稳定高铁电网系统的核心支撑装置,其需求量随着高铁建设的发展不断增加。针对当前接触网腕臂生产线存在的生产效率低下等问题展开研究,旨在优化生产流程,提升产能与资源利用率。【方法】运用生产线平衡方法对腕臂生产过程进行分析,在Plant Simulation软件中建立腕臂预配生产线模型,进行生产线的仿真模拟。【结果】研究发现,当前生产线存在工位利用率较低、工人等待时间较长及生产线平衡率低等问题,识别出影响生产线效率的瓶颈工序为“调整斜腕臂螺栓扭矩”。根据研究结果优化生产线工序流程并对优化后的生产线进行仿真模拟,优化后的腕臂生产线平衡率增长了23.59%,产能增幅近20%,工人负荷率及工位利用效率均得到有效提升。【结论】通过腕臂生产线平衡分析与生产流程优化,能够显著提升整体生产效率与资源配置合理性。 展开更多
关键词 腕臂 生产线平衡法 仿真优化 Plant simulation软件 生产节拍
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Numerical Simulation on Thermomechanical Coupling Process in Friction Stir-Assisted Wire Arc Additive Manufacturing
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作者 Li Long Xiao Yichen +2 位作者 Shi Lei Chen Ji Wu Chuansong 《稀有金属材料与工程》 北大核心 2026年第1期1-8,共8页
Wire arc additive manufacturing(WAAM)has emerged as a promising approach for fabricating large-scale components.However,conventional WAAM still faces challenges in optimizing microstructural evolution,minimizing addit... Wire arc additive manufacturing(WAAM)has emerged as a promising approach for fabricating large-scale components.However,conventional WAAM still faces challenges in optimizing microstructural evolution,minimizing additive-induced defects,and alleviating residual stress and deformation,all of which are critical for enhancing the mechanical performance of the manufactured parts.Integrating interlayer friction stir processing(FSP)into WAAM significantly enhances the quality of deposited materials.However,numerical simulation research focusing on elucidating the associated thermomechanical coupling mechanisms remains insufficient.A comprehensive numerical model was developed to simulate the thermomechanical coupling behavior in friction stir-assisted WAAM.The influence of post-deposition FSP on the coupled thermomechanical response of the WAAM process was analyzed quantitatively.Moreover,the residual stress distribution and deformation behavior under both single-layer and multilayer deposition conditions were investigated.Thermal analysis of different deposition layers in WAAM and friction stir-assisted WAAM was conducted.Results show that subsequent layer deposition induces partial remelting of the previously solidified layer,whereas FSP does not cause such remelting.Furthermore,thermal stress and deformation analysis confirm that interlayer FSP effectively mitigates residual stresses and distortion in WAAM components,thereby improving their structural integrity and mechanical properties. 展开更多
关键词 friction stir processing wire arc additive manufacturing numerical simulation thermomechanical coupling temperature field DEFORMATION
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Parametric control of UAV U-turns in turbulent wind conditions based on global optimization
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作者 Liguo TAN Yongcheng XIONG +3 位作者 Changqing HU Jianfeng LI Oleg KUZENKOV Samvel NALCHAJYAN 《Chinese Journal of Aeronautics》 2026年第1期398-409,共12页
Unmanned aircraft are highly vulnerable to crosswind-induced turbulence during complex maneuvers such as turning,which can significantly compromise control and reduce autopilot effectiveness.This paper presents a nove... Unmanned aircraft are highly vulnerable to crosswind-induced turbulence during complex maneuvers such as turning,which can significantly compromise control and reduce autopilot effectiveness.This paper presents a novel control strategy to improve the controllability of unmanned aircraft in challenging wind conditions.First,the equations of motion for the aircraft are reformulated as a system of stochastic differential equations,which are subsequently transformed into a deterministic form.By modeling turbulence as a Gaussian random process and incorporating it directly into the control system,the proposed method proactively compensates for the adverse effects of turbulence.The transformation is achieved using semi-invariant techniques.Second,the control problem is formulated as an optimization task,aiming to minimize the deviation between the actual and desired turn characteristics,specifically the angular velocity.Finally,a new numerical method with proven global convergence is employed to compute the optimal autopilot parameters.Simulation results using a medium-range unmanned aircraft model under continuous turbulent gusts demonstrate that the proposed method significantly outperforms existing approaches,ensuring both stability and precision in turbulent wind conditions. 展开更多
关键词 parametric control Rigid-wing unmanned aerial vehicle Stochastic system Global optimization Evolutionary algorithm
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基于SolidWorks Flow Simulation的调节阀流场模拟与固有流量特性研究
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作者 李庆 范文瀚 《阀门》 2026年第2期212-218,共7页
调节阀开度与流量特性直接影响工业过程的控制精度,流量系数C_(v)是评价其流通性能的核心指标。以DN100、CL150、可调比R=50的单座调节阀为对象,采用SolidWorks Flow Simulation构建三维流场模型,对10%~100%开度区间的阀门开展数值模拟... 调节阀开度与流量特性直接影响工业过程的控制精度,流量系数C_(v)是评价其流通性能的核心指标。以DN100、CL150、可调比R=50的单座调节阀为对象,采用SolidWorks Flow Simulation构建三维流场模型,对10%~100%开度区间的阀门开展数值模拟,通过模型简化、节流区网格加密与规范边界条件获取速度场、压力场分布;网格独立性验证表明,中等密度网格的C_(v)计算偏差小于3%,满足工程精度。恒定压差下提取各开度下的稳态流量并计算C_(v),结果显示C_(v)呈等百分比增长,小开度增长平缓、中大开度增速加快,与节流机理一致;仿真结果与R=50理论等百分比曲线在多数开度区间吻合,验证了方法的可靠性。该仿真方法为调节阀设计优化、流量特性预测与性能评估提供了有效支撑。 展开更多
关键词 单座调节阀 流量系数C_(v) CFD数值模拟 等百分比特性 SolidWorks Flow simulation
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A 6-17μm tunable and high-pulse-energy far-infrared laser based on a BaGa_(4)Se_(7)optical parametric oscillator
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作者 Kejun Wang Hui Kong +2 位作者 Xiaoxia Li Dongbo Lv Peng Xie 《Chinese Physics B》 2026年第1期507-512,共6页
Tunable mid-infrared and far-infrared laser output was demonstrated based on BaGa_(4)Se_(7)crystals and an optical parametric oscillator(OPO).With a 1.06μm Nd:YAG laser and a double-pass singly resonant OPO cavity,a ... Tunable mid-infrared and far-infrared laser output was demonstrated based on BaGa_(4)Se_(7)crystals and an optical parametric oscillator(OPO).With a 1.06μm Nd:YAG laser and a double-pass singly resonant OPO cavity,a laser energy output of 2.2 mJ at 10μm was obtained.By tuning the angle and temperature,a tunable laser output covering the wavelength range from 6μm to 17μm was obtained with a tuning precision better than 3 nm.The corresponding optical-to-optical conversion efficiency was 2.8%,and the slope efficiency was 4.4%.The damage effect of the output laser on detectors was also investigated,and point damage to the detector occurred at an output energy of 16.4μJ.The laser system has the advantages of miniaturization,a wide tuning range,high energy and high tuning resolution.Its broadband laser characteristics make it highly valuable for applications in atmospheric detection,infrared spectroscopy and electro-optical countermeasures. 展开更多
关键词 BaGa_(4)Se_(7) tunable laser optical parametric oscillator far-infrared laser
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Review of machine learning tight-binding models:Route to accurate and scalable electronic simulations
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作者 Jijie Zou Zhanghao Zhouyin +1 位作者 Shishir Kumar Pandey Qiangqiang Gu 《Chinese Physics B》 2026年第1期2-12,共11页
The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-ti... The rapid advancement of machine learning based tight-binding Hamiltonian(MLTB)methods has opened new avenues for efficient and accurate electronic structure simulations,particularly in large-scale systems and long-time scenarios.This review begins with a concise overview of traditional tight-binding(TB)models,including both(semi-)empirical and first-principles approaches,establishing the foundation for understanding MLTB developments.We then present a systematic classification of existing MLTB methodologies,grouped into two major categories:direct prediction of TB Hamiltonian elements and inference of empirical parameters.A comparative analysis with other ML-based electronic structure models is also provided,highlighting the advancement of MLTB approaches.Finally,we explore the emerging MLTB application ecosystem,highlighting how the integration of MLTB models with a diverse suite of post-processing tools from linear-scaling solvers to quantum transport frameworks and molecular dynamics interfaces is essential for tackling complex scientific problems across different domains.The continued advancement of this integrated paradigm promises to accelerate materials discovery and open new frontiers in the predictive simulation of complex quantum phenomena. 展开更多
关键词 machine learning tight-binding model electronic simulations
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Molecular Simulations of Dynamic Heterogeneity of Segment Motion and Bond Exchange in Polymer Vitrimers
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作者 Lang Shuai Jiang-Long Li +4 位作者 Jian-Long Wen Ying-Ying Xu Shui Yu Bo-Yu Ding Yi-Jing Nie 《Chinese Journal of Polymer Science》 2026年第1期242-255,I0017,共15页
Vitrimers belong to a class of polymeric materials capable of bond exchange reactions,showing great promise for environmental protection and sustainable development.However,studies on the coupling mechanism between th... Vitrimers belong to a class of polymeric materials capable of bond exchange reactions,showing great promise for environmental protection and sustainable development.However,studies on the coupling mechanism between the bond exchange kinetics and segmental dynamics near the glass transition temperature(T_(g))remain scarce.Herein,we employed molecular dynamics simulations to investigate the dynamic heterogeneity of the segment motion and bond exchange in vitrimers.The simulation results revealed that the bond exchange energy barrier exerts a much stronger influence on the bond exchange kinetics than on the segmental dynamics.At lower temperatures,slower segmental relaxation further constraind the bond exchange rate.Additionally,increasing the bond exchange energy barrier markedly enhanced the dynamic heterogeneity of segment motion.A close correlation was observed between heterogeneity and bond exchange.This study elucidated the coupling mechanism between bond exchange and segmental dynamics at the molecular scale,thereby providing a theoretical basis for designing vitrimer materials with tunable dynamic properties. 展开更多
关键词 Molecular dynamics simulations Vitrimers Dynamic heterogeneity
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