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Computer-aided designing and manufacturing of advanced steels 被引量:1
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作者 LI Lin HE Yanlin +3 位作者 B.C. De Cooman P. Wollants S. G. Huang J. Vleugels 《Rare Metals》 SCIE EI CAS CSCD 2006年第5期407-411,共5页
Suitable optimization and simulation were performed using a powerful software package with a mature database as well as modem measurement facilities, which led to the successful designing and manufacturing of advanced... Suitable optimization and simulation were performed using a powerful software package with a mature database as well as modem measurement facilities, which led to the successful designing and manufacturing of advanced steels. In the course of designing, the composition of a large section of prehardened mold steel for plastics was estimated so as to lower the quantities of oxide inclusions to change the type of carbides and to raise the machinability. The composition and process were adjusted to obtain satisfactory surface quality for the prevailing galvanization in transformation-induced plasticity (TRIP) steel. The refuting process of low-carbon steel was simulated in the light of both Thermo-Calc and Factsage. Thermodynamic and kinetic analyses were always conducted during the test and the procedure. 展开更多
关键词 material science advanced steel computer-aided design REFINING THERMODYNAMICS KINETICS
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Rationally designing electrolyte additives for highly improving cyclability of LiNi_(0.5)Mn_(1.5)O_(4)/Graphite cells 被引量:1
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作者 Zhiyong Xia Kuan Zhou +8 位作者 Xiaoyan Lin Zhangyating Xie Qiurong Chen Xiaoqing Li Jie Cai Suli Li Hai Wang Mengqing Xu Weishan Li 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2024年第4期266-275,共10页
High voltage is necessary for high energy lithium-ion batteries but difficult to achieve because of the highly deteriorated cyclability of the batteries.A novel strategy is developed to extend cyclability of a high vo... High voltage is necessary for high energy lithium-ion batteries but difficult to achieve because of the highly deteriorated cyclability of the batteries.A novel strategy is developed to extend cyclability of a high voltage lithium-ion battery,LiNi_(0.5)Mn_(1.5)O_(4)/Graphite(LNMO/Graphite)cell,which emphasizes a rational design of an electrolyte additive that can effectively construct protective interphases on anode and cathode and highly eliminate the effect of hydrogen fluoride(HF).5-Trifluoromethylpyridine-trime thyl lithium borate(LTFMP-TMB),is synthesized,featuring with multi-functionalities.Its anion TFMPTMB-tends to be enriched on cathode and can be preferentially oxidized yielding TMB and radical TFMP-.Both TMB and radical TFMP can combine HF and thus eliminate the detrimental effect of HF on cathode,while the TMB dragged on cathode thus takes a preferential oxidation and constructs a protective cathode interphase.On the other hand,LTFMP-TMB is preferentially reduced on anode and constructs a protective anode interphase.Consequently,a small amount of LTFMP-TMB(0.2%)in 1.0 M LiPF6in EC/DEC/EMC(3/2/5,wt%)results in a highly improved cyclability of LNMO/Graphite cell,with the capacity retention enhanced from 52%to 80%after 150 cycles at 0.5 C between 3.5 and 4.8 V.The as-developed strategy provides a model of designing electrolyte additives for improving cyclability of high voltage batteries. 展开更多
关键词 Electrolyte additive design and synthesis CYCLABILITY High voltage batteries Cathode and anode interphases
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Optimizing Deep Learning for Computer-Aided Diagnosis of Lung Diseases: An Automated Method Combining Evolutionary Algorithm, Transfer Learning, and Model Compression
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作者 Hassen Louati Ali Louati +1 位作者 Elham Kariri Slim Bechikh 《Computer Modeling in Engineering & Sciences》 SCIE EI 2024年第3期2519-2547,共29页
Recent developments in Computer Vision have presented novel opportunities to tackle complex healthcare issues,particularly in the field of lung disease diagnosis.One promising avenue involves the use of chest X-Rays,w... Recent developments in Computer Vision have presented novel opportunities to tackle complex healthcare issues,particularly in the field of lung disease diagnosis.One promising avenue involves the use of chest X-Rays,which are commonly utilized in radiology.To fully exploit their potential,researchers have suggested utilizing deep learning methods to construct computer-aided diagnostic systems.However,constructing and compressing these systems presents a significant challenge,as it relies heavily on the expertise of data scientists.To tackle this issue,we propose an automated approach that utilizes an evolutionary algorithm(EA)to optimize the design and compression of a convolutional neural network(CNN)for X-Ray image classification.Our approach accurately classifies radiography images and detects potential chest abnormalities and infections,including COVID-19.Furthermore,our approach incorporates transfer learning,where a pre-trainedCNNmodel on a vast dataset of chest X-Ray images is fine-tuned for the specific task of detecting COVID-19.This method can help reduce the amount of labeled data required for the task and enhance the overall performance of the model.We have validated our method via a series of experiments against state-of-the-art architectures. 展开更多
关键词 computer-aided diagnosis deep learning evolutionary algorithms deep compression transfer learning
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Designing a medical ethics curriculum in ophthalmology
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作者 Matthew D.Gearinger 《Annals of Eye Science》 2024年第1期4-9,共6页
Ethical principles form a bedrock to medical practice in any specialty,guiding physicians to appropriate attitudes and behaviors.A formal ethics curriculum can be difficult to generate de novo in an ophthalmology trai... Ethical principles form a bedrock to medical practice in any specialty,guiding physicians to appropriate attitudes and behaviors.A formal ethics curriculum can be difficult to generate de novo in an ophthalmology training program.A number of barriers exist in most ophthalmology departments:trainees may think ethics is of secondary importance compared to core basic and clinical science topics;most ophthalmology faculty have no formal degree in medical ethics;there is limited didactic time with competing academic,clinical,and surgical priorities;work-hours regulations may limit the time available to deliver“para-professional”lectures;and there is a belief that the medical ethics lectures during medical school is a sufficient amount of coursework to last through a physician’s career with no need for continuing professional development.The four pillars of medical ethics are beneficence,non-maleficence,autonomy,and justice.In addition,morals,ethics,and professionalism are important aspects of sound medical practice.A curriculum specific to medical ethics in ophthalmology can be developed in any of our sub-specialties and include lectures,curated readings,case rounds,and clinic wrap-up sessions.Ethical considerations are part of everyday clinical practice,and a structured ethics curriculum can be incorporated into ophthalmology training programs.The concept of backward design can be used to structure the curriculum,starting with the expected outcome,then designing authentic assessments,and finally putting together a learning plan that has students actively involved in ethical discussions.This paper will provide a guide to developing an ethics curriculum for an ophthalmology training program utilizing the concept of backwards design and guide the reader through the process of developing expected learning outcomes,authentic assessments,and a unified learning plan. 展开更多
关键词 Medical ethics curriculum design medical education
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Designing an Elderly-Friendly City in Cardiff: Cultivating Sense of Security for the Aging Population: Transforming Butetown for the Entertainment, Health, and Diversification of the Elderly
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作者 Yedi Tian 《Journal of World Architecture》 2024年第3期30-35,共6页
As an important part of urban construction,elderly-friendly construction is crucial to the formation of an elderly-friendly society,which has been widely recognized internationally.Especially after the COVID-19 pandem... As an important part of urban construction,elderly-friendly construction is crucial to the formation of an elderly-friendly society,which has been widely recognized internationally.Especially after the COVID-19 pandemic,various organizations around the world have called for changes in public space and urban building planning,with an emphasis on the accessibility of green spaces.This underscores the complexity and difficulty of integrating vulnerable groups of the elderly into cities and using infrastructure and public space. 展开更多
关键词 Aging population Elderly-friendly city Urban planning Built environment design
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Designing an Experimental Device for Swinging Excitation Spray Cooling
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作者 Long Huang Yujiao Wang 《Journal of Electronic Research and Application》 2024年第2期151-157,共7页
In this paper,we introduce the design principle of the oscillating excited spray cooling experimental device.We then designed an oscillating excited spray cooling experimental device.By using the device,the swaying mo... In this paper,we introduce the design principle of the oscillating excited spray cooling experimental device.We then designed an oscillating excited spray cooling experimental device.By using the device,the swaying motion can be realized through the control system,and the motion of the droplet under different vibration frequencies can be observed.By measuring the liquid flow rate and pressure,the changes in liquid flow rate,pressure,and temperature with time under different vibration frequencies were studied.The trajectory of the droplet and the temperature distribution of the droplet under different vibration frequencies could be observed.The device has a simple structure,is easy to control,and can achieve continuous observation of the spray cooling process. 展开更多
关键词 Oscillating excitation spray cooling Experimental device design
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水田动力底盘逆向建模与质心验证——基于Geomagic Design X
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作者 何剑飞 曾志浩 +5 位作者 郭梓游 李贵蓉 钟文能 钟顺 王在满 李庆 《农机化研究》 北大核心 2024年第10期248-253,共6页
针对目前农业机械仿真和优化模型精度不高的问题,提出了一种构建精确模型的逆向建模方法。应用光学扫描仪采集点云数据,基于Geomagic Design X处理点云数据并重构零部件模型,在SolidWorks中完成水田动力底盘的装配。以VP6D-CQ型水田动... 针对目前农业机械仿真和优化模型精度不高的问题,提出了一种构建精确模型的逆向建模方法。应用光学扫描仪采集点云数据,基于Geomagic Design X处理点云数据并重构零部件模型,在SolidWorks中完成水田动力底盘的装配。以VP6D-CQ型水田动力底盘为例,将测得的实际质心位置与所建的模型质心位置进行比较,并对提出的逆向建模方法进行了试验验证以及误差分析。结果表明:总质量、x坐标、y坐标、z坐标的误差值分别为4.55%、3.62%、2.23%、4.81%,误差值均在5%内。此方法可构建准确的三维模型,为后续仿真优化数据精确性奠定了基础,与传统的研发相比较,可缩短农业机械研发周期、降低设计成本。 展开更多
关键词 水田 动力底盘 逆向建模 质心验证 Geomagic design X 数字样机
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The computer-aided design method of cabinet based on style imagery 被引量:2
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作者 沈张帆 薛澄岐 +3 位作者 王海燕 牛亚峰 邵将 张晶 《Journal of Southeast University(English Edition)》 EI CAS 2015年第3期369-374,共6页
Due to the practical problems of the high costs and the long development cycle of China’s cabinet production,a computer-aided design method of the cabinet based on style imagery is proposed.According to the principle... Due to the practical problems of the high costs and the long development cycle of China’s cabinet production,a computer-aided design method of the cabinet based on style imagery is proposed.According to the principle of the conjoint analysis method, the rough set theory and the weight coefficient of different components of the cabinet,a multi-dimensional model of style imagery to evaluate the cabinet is built. Then the related constants of style imagery are calculated and the cabinet components library is also built by the three-dimensional modeling.Finally,with recombinant technology and the mapping model between cabinet style and external characteristics,the prototype system based on Visual Studio is proposed.This system actualizes the bidirectional reasoning between product style imagery and the shape features,which can assist designers to produce more creative designs,greatly improve the efficiency of cabinet development and increase the profits of companies. 展开更多
关键词 CABINET computer-aided design style imagery component recombinant shape features
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App Designer辅助教学方法探索与实践——以软件无线电课程为例
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作者 向新 刘宇峰 +2 位作者 梁源 王瑞 何林远 《中国现代教育装备》 2024年第19期148-151,共4页
软件无线电作为通信学科的必修课程,具有承上启下的重要作用。因课程原理抽象、理论公式复杂,学员在学习过程存在理解掌握难、实践应用难等问题。通过对当前软件无线电教学过程中存在的不足与困难进行分析,提出利用MATLAB App Designer... 软件无线电作为通信学科的必修课程,具有承上启下的重要作用。因课程原理抽象、理论公式复杂,学员在学习过程存在理解掌握难、实践应用难等问题。通过对当前软件无线电教学过程中存在的不足与困难进行分析,提出利用MATLAB App Designer辅助课程教学,从教学准备、课堂互动、自主实验、反馈提升四个方面开展课程教学改革。实践表明,该方法对于提升学员的工程思维、系统思维具有显著效果,同时可以增强学员理论联系实际的能力。 展开更多
关键词 软件无线电 MATLAB App designer 教学方法改革 理实结合
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Computer-Aided Diagnosis Model Using Machine Learning for Brain Tumor Detection and Classification 被引量:1
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作者 M.Uvaneshwari M.Baskar 《Computer Systems Science & Engineering》 SCIE EI 2023年第8期1811-1826,共16页
The Brain Tumor(BT)is created by an uncontrollable rise of anomalous cells in brain tissue,and it consists of 2 types of cancers they are malignant and benign tumors.The benevolent BT does not affect the neighbouring ... The Brain Tumor(BT)is created by an uncontrollable rise of anomalous cells in brain tissue,and it consists of 2 types of cancers they are malignant and benign tumors.The benevolent BT does not affect the neighbouring healthy and normal tissue;however,the malignant could affect the adjacent brain tissues,which results in death.Initial recognition of BT is highly significant to protecting the patient’s life.Generally,the BT can be identified through the magnetic resonance imaging(MRI)scanning technique.But the radiotherapists are not offering effective tumor segmentation in MRI images because of the position and unequal shape of the tumor in the brain.Recently,ML has prevailed against standard image processing techniques.Several studies denote the superiority of machine learning(ML)techniques over standard techniques.Therefore,this study develops novel brain tumor detection and classification model using met heuristic optimization with machine learning(BTDC-MOML)model.To accomplish the detection of brain tumor effectively,a Computer-Aided Design(CAD)model using Machine Learning(ML)technique is proposed in this research manuscript.Initially,the input image pre-processing is performed using Gaborfiltering(GF)based noise removal,contrast enhancement,and skull stripping.Next,mayfly optimization with the Kapur’s thresholding based segmentation process takes place.For feature extraction proposes,local diagonal extreme patterns(LDEP)are exploited.At last,the Extreme Gradient Boosting(XGBoost)model can be used for the BT classification process.The accuracy analysis is performed in terms of Learning accuracy,and the validation accuracy is performed to determine the efficiency of the proposed research work.The experimental validation of the proposed model demonstrates its promising performance over other existing methods. 展开更多
关键词 Brain tumor machine learning SEGMENTATION computer-aided diagnosis skull stripping
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A strategy for lightweight designing of a railway vehicle car body including composite material and dynamic structural optimization 被引量:2
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作者 Alessio Cascino Enrico Meli Andrea Rindi 《Railway Engineering Science》 2023年第4期340-350,共11页
Rolling stock manufacturers are finding structural solutions to reduce power required by the vehicles,and the lightweight design of the car body represents a possible solution.Optimization processes and innovative mat... Rolling stock manufacturers are finding structural solutions to reduce power required by the vehicles,and the lightweight design of the car body represents a possible solution.Optimization processes and innovative materials can be combined in order to achieve this goal.In this framework,we propose the redesign and optimization process of the car body roof for a light rail vehicle,introducing a sandwich structure.Bonded joint was used as a fastening system.The project was carried out on a single car of a modern tram platform.This preliminary numerical work was developed in two main steps:redesign of the car body structure and optimization of the innovated system.Objective of the process was the mass reduction of the whole metallic structure,while the constraint condition was imposed on the first frequency of vibration of the system.The effect of introducing a sandwich panel within the roof assembly was evaluated,focusing on the mechanical and dynamic performances of the whole car body.A mass saving of 63%on the optimized components was achieved,corresponding to a 7.6%if compared to the complete car body shell.In addition,a positive increasing of 17.7%on the first frequency of vibration was observed.Encouraging results have been achieved in terms of weight reduction and mechanical behaviour of the innovated car body. 展开更多
关键词 Structural dynamic optimization Car body lightweight design Railway vehicle dynamics Railway car body engineering Railway vehicle design Composite materials
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Computer-Aided Diagnosis for Tuberculosis Classification with Water Strider Optimization Algorithm 被引量:1
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作者 José Escorcia-Gutierrez Roosvel Soto-Diaz +4 位作者 Natasha Madera Carlos Soto Francisco Burgos-Florez Alexander Rodríguez Romany F.Mansour 《Computer Systems Science & Engineering》 SCIE EI 2023年第8期1337-1353,共17页
Computer-aided diagnosis(CAD)models exploit artificial intelligence(AI)for chest X-ray(CXR)examination to identify the presence of tuberculosis(TB)and can improve the feasibility and performance of CXR for TB screenin... Computer-aided diagnosis(CAD)models exploit artificial intelligence(AI)for chest X-ray(CXR)examination to identify the presence of tuberculosis(TB)and can improve the feasibility and performance of CXR for TB screening and triage.At the same time,CXR interpretation is a time-consuming and subjective process.Furthermore,high resemblance among the radiological patterns of TB and other lung diseases can result in misdiagnosis.Therefore,computer-aided diagnosis(CAD)models using machine learning(ML)and deep learning(DL)can be designed for screening TB accurately.With this motivation,this article develops a Water Strider Optimization with Deep Transfer Learning Enabled Tuberculosis Classification(WSODTL-TBC)model on Chest X-rays(CXR).The presented WSODTL-TBC model aims to detect and classify TB on CXR images.Primarily,the WSODTL-TBC model undergoes image filtering techniques to discard the noise content and U-Net-based image segmentation.Besides,a pre-trained residual network with a two-dimensional convolutional neural network(2D-CNN)model is applied to extract feature vectors.In addition,the WSO algorithm with long short-term memory(LSTM)model was employed for identifying and classifying TB,where the WSO algorithm is applied as a hyperparameter optimizer of the LSTM methodology,showing the novelty of the work.The performance validation of the presented WSODTL-TBC model is carried out on the benchmark dataset,and the outcomes were investigated in many aspects.The experimental development pointed out the betterment of the WSODTL-TBC model over existing algorithms. 展开更多
关键词 computer-aided diagnosis water strider optimization deep learning chest x-rays transfer learning
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Computer-Aided Design of Some Advanced Steels and Cemented Carbides 被引量:2
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作者 LI Lin ZHANG Mei +2 位作者 HE Yan-lin De Cooman Bruno Wollants Patrick 《Journal of Iron and Steel Research International》 SCIE CAS CSCD 2005年第6期42-48,共7页
Thermodynamic and kinetic study on TRIP (transformation induced plasticity) steels, cemented carbides and mold steel for plastics were carried out in order to design modern advanced materials. With the sublattice mo... Thermodynamic and kinetic study on TRIP (transformation induced plasticity) steels, cemented carbides and mold steel for plastics were carried out in order to design modern advanced materials. With the sublattice model, equilibrium compositions of ferrite and austenite phases in TRIP steels, as well as volume fraction of austenite at inter-critical temperatures for different time were calculated. Concentration profiles of carbon, manganese, aluminum and silicon in the steels were also estimated in the lattice fixed frame of reference. The effect of Si and Mn on TRIP was discussed according to thermodynamic and kinetic analyses. In order to understand and produce the graded nanophase structure of cemented carbides, miscellaneous phases in the M-Co-C (M= Ti, Ta, Nh) systems and Co-V-C system were modeled. Solution parameters and thermodynamic: properties were listed in detail. The improvement of machining behavior of prehardened mould steel for plastics was obtained by computer-aided composition design. The results showed that the matrix composition of large-section prehardened mould steel for plastic markedly influences the precipitation of non-metallic inclusion and the composition control by the aid of Thermo-Calc software package minimizes the amount of detrimental oxide inclusion. In addition, the modification of calcium was optimized in composition design. 展开更多
关键词 computer-aided composition design TRIP steel cemented carbide prehardened mould steel concentration profile THERMODYNAMIC KINETIC equilibrium composition
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Designing Oxide Catalysts for Oxygen Electrocatalysis: Insights from Mechanism to Application 被引量:3
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作者 Ning Han Wei Zhang +7 位作者 Wei Guo Hui Pan Bo Jiang Lingbao Xing Hao Tian Guoxiu Wang Xuan Zhang Jan Fransaer 《Nano-Micro Letters》 SCIE EI CAS CSCD 2023年第10期514-546,共33页
The electrochemical oxygen reduction reaction(ORR) and oxygen evolution reaction(OER) are fundamental processes in a range of energy conversion devices such as fuel cells and metal–air batteries. ORR and OER both hav... The electrochemical oxygen reduction reaction(ORR) and oxygen evolution reaction(OER) are fundamental processes in a range of energy conversion devices such as fuel cells and metal–air batteries. ORR and OER both have significant activation barriers, which severely limit the overall performance of energy conversion devices that utilize ORR/OER. Meanwhile, ORR is another very important electrochemical reaction involving oxygen that has been widely investigated. ORR occurs in aqueous solutions via two pathways: the direct 4-electron reduction or 2-electron reduction pathways from O_(2) to water(H_2O) or from O_(2) to hydrogen peroxide(H_2O_(2)). Noble metal electrocatalysts are often used to catalyze OER and ORR, despite the fact that noble metal electrocatalysts have certain intrinsic limitations, such as low storage. Thus, it is urgent to develop more active and stable low-cost electrocatalysts, especially for severe environments(e.g., acidic media). Theoretically, an ideal oxygen electrocatalyst should provide adequate binding to oxygen species. Transition metals not belonging to the platinum group metal-based oxides are a low-cost substance that could give a d orbital for oxygen species binding. As a result, transition metal oxides are regarded as a substitute for typical precious metal oxygen electrocatalysts. However, the development of oxide catalysts for oxygen reduction and oxygen evolution reactions still faces significant challenges, e.g., catalytic activity, stability, cost, and reaction mechanism. We discuss the fundamental principles underlying the design of oxide catalysts, including the influence of crystal structure, and electronic structure on their performance. We also discuss the challenges associated with developing oxide catalysts and the potential strategies to overcome these challenges. 展开更多
关键词 Oxygen evolution Oxygen reduction Oxide catalysts Catalyst design Fuel cell Metal–air batteries
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Application of computer-aided engineering optimum design method in aluminum profile extrusion mould 被引量:8
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作者 帅词俊 肖刚 +1 位作者 倪正顺 钟掘 《Journal of Central South University of Technology》 2003年第1期64-68,共5页
The finite element analysis and the optimum design of aluminum profile extrusion mould were investigated using the ANSYS software and its parameterized modeling method. The optimum dimensions of the mould were obtaine... The finite element analysis and the optimum design of aluminum profile extrusion mould were investigated using the ANSYS software and its parameterized modeling method. The optimum dimensions of the mould were obtained. It is found that the stress distribution is very uneven, and the stress convergence is rather severe in the bridge of the aluminum profile extrusion mould. The optimum height of the mould is 70.527 mm, and the optimum radius of dividing holes are 70.182 mm and 80.663 mm. Increasing the height of the mould in the range of 61.282 mm to 70.422 mm can prolong its longevity, but when the height is over 70.422 mm, its longevity reduces. 展开更多
关键词 EXTRUSION MOULD computer-aided ENGINEERING OPTIMUM design ANSYS
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A Computer-aided Design System for Framed-mould in Autoclave Processing 被引量:1
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作者 Tian-Guo Jin Feng-Yang Bi 《International Journal of Automation and computing》 EI 2010年第3期261-270,共10页
The general computer-aided design (CAD) software cannot meet the mould design requirement of the autoclave process for composites, because many parameters such as temperature and pressure should be considered in the... The general computer-aided design (CAD) software cannot meet the mould design requirement of the autoclave process for composites, because many parameters such as temperature and pressure should be considered in the mould design process, in addition to the material and geometry of the part. A framed-mould computer-aided design system (FMCAD) used in the autoclave moulding process is proposed in this paper. A function model of the software is presented, in which influence factors such as part structure, mould structure, and process parameters are considered; a design model of the software is established using object oriented (O-O) technology to integrate the stiffness calculation, temperature field calculation, and deformation field calculation of mould in the design, and in the design model, a hybrid model of mould based on calculation feature and form feature is presented to support those calculations. A prototype system is developed, in which a mould design process wizard is built to integrate the input information, calculation, analysis, data storage, display, and design results of mould design. Finally, three design examples are used to verify the prototype. 展开更多
关键词 Framed-mould autoclave processing computer-aided design (CAD) temperature field analyzing hybrid model.
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A Method for Solving Computer-Aided Product Design Optimization Problem Based on Back Propagation Neural Network 被引量:1
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作者 周祥 何小荣 陈丙珍 《Chinese Journal of Chemical Engineering》 SCIE EI CAS CSCD 2004年第4期510-514,共5页
Because of the powerful mapping ability, back propagation neural network (BP-NN) has been employed in computer-aided product design (CAPD) to establish the property prediction model. The backward problem in CAPD is to... Because of the powerful mapping ability, back propagation neural network (BP-NN) has been employed in computer-aided product design (CAPD) to establish the property prediction model. The backward problem in CAPD is to search for the appropriate structure or composition of the product with desired property, which is an optimization problem. In this paper, a global optimization method of using the a BB algorithm to solve the backward problem is presented. In particular, a convex lower bounding function is constructed for the objective function formulated with BP-NN model, and the calculation of the key parameter a is implemented by recurring to the interval Hessian matrix of the objective function. Two case studies involving the design of dopamine β-hydroxylase (DβH) inhibitors and linear low density polyethylene (LLDPE) nano composites are investigated using the proposed method. 展开更多
关键词 computer-aided product design (CAPD) back propagation neural network (BP-NN) a BB algorithm convex lower bounding function interval Hessian matrix
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A Novel Human Antibody,HF,against HER2/erb-B2 Obtained by a Computer-Aided Antibody Design Method 被引量:1
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作者 Chunxia Qiao Ming Lv +8 位作者 Xinying Li Xiaoling Lang Shouqin Lv Mian Long Yan Li Shusheng Geng Zhou Lin Beifen Shen Jiannan Feng 《Engineering》 SCIE EI 2021年第11期1566-1576,共11页
Fully human antibodies have minimal immunogenicity and safety profiles.At present,most potential antibody drugs in clinical trials are humanized or fully human.Human antibodies are mostly generated using the phage dis... Fully human antibodies have minimal immunogenicity and safety profiles.At present,most potential antibody drugs in clinical trials are humanized or fully human.Human antibodies are mostly generated using the phage display method(in vitro)or by transgenic mice(in vivo);other methods include B lymphocyte immortalization,human–human hybridoma,and single-cell polymerase chain reaction.Here,we describe a structure-based computer-aided de novo design technology for human antibody generation.Based on the complex structure of human epidermal growth factor receptor 2(HER2)/Herceptin,we first designed six short peptides targeting the potential epitope of HER2 recognized by Herceptin.Next,these peptides were set as complementarity determining regions in a suitable immunoglobulin frame,giving birth to a novel anti-HER2 antibody named "HF,"which possessed higher affinity and more effective anti-tumor activity than Herceptin.Our work offers a useful tool for the quick design and selection of novel human antibodies for basic mechanical research as well as for imaging and clinical applications in immune-related diseases,such as cancer and infectious diseases. 展开更多
关键词 HER2/erb-B2 Human antibody computer-aided design
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Integrated computer-aided formulation design:A case study of andrographolide/cyclodextrin ternary formulation 被引量:3
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作者 Haoshi Gao Yan Su +6 位作者 Wei Wang Wei Xiong Xiyang Sun Yuanhui Ji Hua Yu Haifeng Li Defang Ouyang 《Asian Journal of Pharmaceutical Sciences》 SCIE CAS 2021年第4期494-507,共14页
Current formulation development strongly relies on trial-and-error experiments in the laboratory by pharmaceutical scientists,which is time-consuming,high cost and waste materials.This research aims to integrate vario... Current formulation development strongly relies on trial-and-error experiments in the laboratory by pharmaceutical scientists,which is time-consuming,high cost and waste materials.This research aims to integrate various computational tools,including machine learning,molecular dynamic simulation and physiologically based absorption modeling(PBAM),to enhance andrographolide(AG)/cyclodextrins(CDs)formulation design.The light GBM prediction model we built before was utilized to predict AG/CDs inclusion's binding free energy.AG/γ-CD inclusion complexes showed the strongest binding affinity,which was experimentally validated by the phase solubility study.The molecular dynamic simulation was used to investigate the inclusion mechanism between AG andγ-CD,which was experimentally characterized by DSC,FTIR and NMR techniques.PBAM was applied to simulate the in vivo behavior of the formulations,which were validated by cell and animal experiments.Cell experiments revealed that the presence of D-α-Tocopherol polyethylene glycol succinate(TPGS)significantly increased the intracellular uptake of AG in MDCKMDR1 cells and the absorptive transport of AG in MDCK-MDR1 monolayers.The relative bioavailability of the AG-CD-TPGS ternary system in rats was increased to 2.6-fold and 1.59-fold compared with crude AG and commercial dropping pills,respectively.In conclusion,this is the first time to integrate various computational tools to develop a new AG-CD-TPGS ternary formulation with significant improvement of aqueous solubility,dissolution rate and bioavailability.The integrated computational tool is a novel and robust methodology to facilitate pharmaceutical formulation design. 展开更多
关键词 Integrated computer-aided formulation design Machine learning Molecular dynamic simulation Physiologically based absorption modeling ANDROGRAPHOLIDE Cyclodextrins
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Designing high-efficiency light-to-thermal conversion materials for solar desalination and photothermal catalysis 被引量:1
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作者 Hanjin Jiang Xinghang Liu +5 位作者 Dewen Wang Zhenan Qiao Dong Wang Fei Huang Hongyan Peng Chaoquan Hu 《Journal of Energy Chemistry》 SCIE EI CAS CSCD 2023年第4期581-600,共20页
Light-to-thermal conversion materials(LTCMs)have been of great interest to researchers due to their impressive energy conversion capacity and wide range of applications in biomedical,desalination,and synergistic catal... Light-to-thermal conversion materials(LTCMs)have been of great interest to researchers due to their impressive energy conversion capacity and wide range of applications in biomedical,desalination,and synergistic catalysis.Given the limited advances in existing materials(metals,semiconductors,π-conjugates),researchers generally adopt the method of constructing complex systems and hybrid structures to optimize performance and achieve multifunctional integration.However,the development of LTCMs is still in its infancy as the physical mechanism of light-to-thermal conversion is unclear.In this review,we proposed design strategies for efficient LTCMs by analyzing the physical process of light-tothermal conversion.First,we analyze the nature of light absorption and heat generation to reveal the physical processes of light-to-thermal conversion.Then,we explain the light-to-thermal conversion mechanisms of metallic,semiconducting andπ-conjugated LCTMs,and propose new material design strategies and performance improvement methods.Finally,we summarize the challenges and prospects of LTCMs in emerging applications such as solar water evaporation and photothermal catalysis. 展开更多
关键词 Light-to-thermal conversion Solar energy conversion Material design Performance improvement Solar water evaporation Photothermal catalysis
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