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Folding and Unfolding Simulations of a Three-Stranded Beta-Sheet Protein
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作者 Seung-Yeon Kim 《Journal of Materials Science and Chemical Engineering》 2016年第1期13-17,共5页
Understanding the folding processes of a protein into its three-dimensional native structure only with its amino-acid sequence information is a long-standing challenge in modern science. Two- hundred independent foldi... Understanding the folding processes of a protein into its three-dimensional native structure only with its amino-acid sequence information is a long-standing challenge in modern science. Two- hundred independent folding simulations (starting from non-native conformations) and two- hundred independent unfolding simulations (starting from the folded native structure) are performed using the united-residue force field and Metropolis Monte Carlo algorithm for betanova (three-stranded antiparallel beta-sheet protein). From these extensive computer simulations, two representative folding pathways and two representative unfolding pathways are obtained in the reaction coordinates such as the fraction of native contacts, the radius of gyration, and the root- mean-square deviation. The folding pathways and the unfolding pathways are similar each other. The largest deviation between the folding pathways and the unfolding pathways results from the root-mean-square deviation near the folded native structure. In general, unfolding computer simulations could capture the essentials of folding simulations. 展开更多
关键词 PROTEIN folding UNfolding Computer simulation
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Correction method of airfoil thickness effect in hinge moment calculation of a folding wing 被引量:4
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作者 Hao XU Jinglong HAN +1 位作者 Haiwei YUN Xiaomao CHEN 《Chinese Journal of Aeronautics》 SCIE EI CAS CSCD 2020年第3期922-932,共11页
The influences of airfoil thickness on the aerodynamic loading distribution and the hinge moments of folding wing aircraft are presented in this work.The traditional panel method shows deficiencies in the calculation ... The influences of airfoil thickness on the aerodynamic loading distribution and the hinge moments of folding wing aircraft are presented in this work.The traditional panel method shows deficiencies in the calculation of folding wing's hinge moments.Thus, a thickness correction strategy for the aerodynamic model with CFD results is proposed, and an aeroelastic flight simulation platform is constructed based on the secondary development of ADAMS.Based on the platform,the developed aerodynamic model is verified, then the flight-folding process of the folding wing aircraft is simulated, and the influences of airfoil thickness on the results are investigated.Results show that the developed aerodynamic model can effectively describe the thickness effect of the folding wing.Airfoil thickness, which cannot be considered by the panel method, has a great influence on the hinge moments during the folding process, and the thickness correction has great significance in the calculation of folding wing's hinge moments. 展开更多
关键词 Aerodynamic correction Dynamics simulation Flight simulation folding wing Hinge moment Morphing aircraft
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Stabilities and Dynamics of Protein Folding Nuclei by Molecular Dynamics Simulation 被引量:2
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作者 Yong-Shun Song Xin Zhou +1 位作者 Wei-Mou Zheng Yan-Ting Wang 《Communications in Theoretical Physics》 SCIE CAS CSCD 2017年第7期137-148,共12页
To understand how the stabilities of key nuclei fragments affect protein folding dynamics, we simulate by molecular dynamics (MD) simulation in aqueous solution four fragments cut out of a protein G, including one a... To understand how the stabilities of key nuclei fragments affect protein folding dynamics, we simulate by molecular dynamics (MD) simulation in aqueous solution four fragments cut out of a protein G, including one a-helix (seqB: KVFKQYAN), two -turns (seqA: LNGKTLKG and seqC: YDDATKTF), and one -strand (seqD: DGEWTYDD). The Markov State Model clustering method combined with the coarse-grained conformation letters method are employed to analyze the data sampled from 2-#s equilibrium MD simulation trajectories. We find that seqA and seqB have more stable structures than their native structures which become metastable when cut out of the protein structure. As expected, seqD alone is flexible and does not have a stable structure. Throughout our simulations, the native structure of seqC is stable but cannot be reached if starting from a structure other than the native one, implying a funnel-shape free energy landscape of seqC in aqueous solution. All the above results suggest that different nuclei have different formation dynamics during protein folding, which may have a major contribution to the hierarchy of protein folding dynamics. 展开更多
关键词 protein folding molecular dynamics simulation structure prediction
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All-Atom Direct Folding Simulation for Proteins Using the Accelerated Molecular Dynamics in Implicit Solvent Model 被引量:1
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作者 李宗超 段莉莉 +1 位作者 冯国强 张庆刚 《Chinese Physics Letters》 SCIE CAS CSCD 2015年第11期169-172,共4页
We report the results of protein folding (219M, C34, N36, 2KES, 2KHK) by the method of accelerated molecular dynamics (aMD) at room temperature with the implicit solvent model. Starting from the linear structures,... We report the results of protein folding (219M, C34, N36, 2KES, 2KHK) by the method of accelerated molecular dynamics (aMD) at room temperature with the implicit solvent model. Starting from the linear structures, these proteins successfully fold to the native structure in a lO0-ns aMD simulation. In contrast, they are failed under the traditional MD simulation in the same simulation time. Then we find that the lowest root mean square deviations of helix structures from the native structures are 0.36 A, 0.63 A, 0.52 A, 1.1 A and 0.78 A. What is more, native contacts, cluster and free energy analyses show that the results of the aMD method are in accordance with the experiment very well. All analyses show that the aMD can accelerate the simulation process, thus we may apply it to the field of computer aided drug designs. 展开更多
关键词 KES MD KHK All-Atom Direct folding simulation for Proteins Using the Accelerated Molecular Dynamics in Implicit Solvent Model
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A network of conformational transitions in an unfolding process of HP-35 revealed by high-temperature MD simulation and a Markov state model
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作者 邵丹丹 高恺夫 《Chinese Physics B》 SCIE EI CAS CSCD 2018年第1期175-181,共7页
An understanding of protein folding/unfolding processes has important implications for all biological processes, in- eluding protein degradation, protein translocation, aging, and diseases. All-atom molecular dynamics... An understanding of protein folding/unfolding processes has important implications for all biological processes, in- eluding protein degradation, protein translocation, aging, and diseases. All-atom molecular dynamics (MD) simulations are uniquely suitable for it because of their atomic level resolution and accuracy. However, limited by computational ca- pabilities, nowadays even for small and fast-folding proteins, all-atom MD simulations of protein folding still presents a great challenge. An alternative way is to study unfolding process using MD simulations at high temperature. High temper- ature provides more energy to overcome energetic barriers to unfolding, and information obtained from studying unfolding can shed light on the mechanism of folding. In the present study, a 1000-ns MD simulation at high temperature (500 K) was performed to investigate the unfolding process of a small protein, chicken villin headpiece (HP-35). To infer the folding mechanism, a Markov state model was also built from our simulation, which maps out six macrostates during the folding/unfolding process as well as critical transitions between them, revealing the folding mechanism unambiguously. 展开更多
关键词 molecular dynamics simulation Markov state model folding/unfolding HP-35
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Common (π,π) Band Folding and Surface Reconstruction in Fe As-Based Superconductors
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作者 Yongqing Cai Tao Xie +17 位作者 Huan Yang Dingsong Wu Jianwei Huang Wenshan Hong Lu Cao Chang Liu Cong Li Yu Xu Qiang Gao Taimin Miao Guodong Liu Shiliang Li Li Huang Huiqian Luo Zuyan Xu Hongjun Gao Lin Zhao XJZhou 《Chinese Physics Letters》 SCIE CAS CSCD 2021年第5期126-131,共6页
High resolution angle-resolved photoemission spectroscopy(ARPES)measurements are carried out on CaKFe_4 As_4,KCa_2 Fe_4 As_4 F_2 and(Ba_(0.6)K_(0.4))Fe_2 As_2 superconductors.Clear evidence of band folding between the... High resolution angle-resolved photoemission spectroscopy(ARPES)measurements are carried out on CaKFe_4 As_4,KCa_2 Fe_4 As_4 F_2 and(Ba_(0.6)K_(0.4))Fe_2 As_2 superconductors.Clear evidence of band folding between the Brillouin zone center and corners with a(π,π)wave vector has been found from the measured Fermi surface and band structures in all the three kinds of superconductors.A dominant √2×√2 surface reconstruction is observed on the cleaved surface of CaKFe_4As_4 by scanning tunneling microscopy(STM)measurements.We propose that the commonly observed √2×√2 reconstruction in the FeAs-based superconductors provides a general scenario to understand the origin of the(π,π)band folding.Our observations provide new insights in understanding the electronic structure and superconductivity mechanism in iron-based superconductors. 展开更多
关键词 red image ARPES STM origin Band folding and Surface Reconstruction in fe As-Based Superconductors COMMON
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Prediction and Verification of Resistance Spot Welding Results of Ultra-High Strength Steels through FE Simulations 被引量:2
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作者 Oscar Andersson Arne Melander 《Modeling and Numerical Simulation of Material Science》 2015年第1期26-37,共12页
Resistance spot welding (RSW) is the most common welding method in automotive engineering due to its low cost and high ability of automation. However, physical weldability testing is costly, time consuming and depende... Resistance spot welding (RSW) is the most common welding method in automotive engineering due to its low cost and high ability of automation. However, physical weldability testing is costly, time consuming and dependent of supplies of material and equipment. Finite Element (FE) simulations have been utilized to understand, verify and optimize manufacturing processes more efficiently. The present work aims to verify the capability of FE models for the RSW process by comparing simulation results to physical experiments for materials used in automotive production, with yield strengths from approximately 280 MPa to more than 1500 MPa. Previous research has mainly focused on lower strength materials. The physical weld results were assessed using destructive testing and an analysis of expulsion limits was also carried out. Extensive new determination of material data was carried out. The material data analysis was based on physical testing of material specimens, material simulation and comparison to data from literature. The study showed good agreement between simulations and physical testing. The mean absolute error of weld nugget size was 0.68 mm and the mean absolute error of expulsion limit was 1.10 kA. 展开更多
关键词 Resistance SPOT WELDING fe simulations High STRENGTH Steel Material Modeling WELD SIZE
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A Method of Obtaining Deformation Information by Tracing Deformation from Sections for 3D FE Simulation 被引量:1
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作者 Mei ZHAN He YANG Yuli LIU 《Journal of Materials Science & Technology》 SCIE EI CAS CSCD 2003年第z1期65-68,共4页
With the development of computer technology and finite element method, the priority research area of plasticforming has focused on 3D FE simulation of forming processes for components with complicated geometrical shap... With the development of computer technology and finite element method, the priority research area of plasticforming has focused on 3D FE simulation of forming processes for components with complicated geometrical shape.These processes have complex deforming mechanism, and different sections have different deforming characteristics.Therefore, for making a simple, convenient, and practical analysis of its deforming law, how to obtain deformationinformation of key sections from the results of 3D FE simulation has become one of problems urgently to be solved.So, a method of obtaining deformation information by tracing deformation from sections for 3D FE simulation hasbeen proposed. From the deformation information got by this method, the deformation law of key locations and thewhole deforming body can be obtained. This method can also help to compare the result from FE simulation withthat from physical modeling. Key procedures of this method have been presented in detail, and it has been testedby applying to 3D FE simulation of precision forging of the blade with a damper platform. The result shows thatthe method is practicable and reliable, and it can also be applied to 3D FE simulation of plastic forming processes ofother components. 展开更多
关键词 PLASTIC forming 3D fe simulation DEFORMATION INFORMATION
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Optimizing the Qusai-static Folding and Deploying of Thin-Walled Tube Flexure Hinges with Double Slots 被引量:6
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作者 YANG Hui DENG Zongquan +2 位作者 LIU Rongqiang WANG Yan GUO Hongwei 《Chinese Journal of Mechanical Engineering》 SCIE EI CAS CSCD 2014年第2期279-286,共8页
The thin-walled tube flexure(TWTF) hinges have important potential application value in the deployment mechanisms of satellite and solar array, but the optimal design of the TWTF hinges haven't been completely solv... The thin-walled tube flexure(TWTF) hinges have important potential application value in the deployment mechanisms of satellite and solar array, but the optimal design of the TWTF hinges haven't been completely solved, which restricts their applications. An optimal design method for the qusai-static folding and deploying of TWTF hinges with double slots is presented based on the response surface theory. Firstly, the full factorial method is employed to design of the experiments. Then, the finite element models of the TWTF hinges with double slots are constructed to simulate the qusai-static folding and deploying non-linear analysis. What's more, the mathematical model of the TWTF flexure hinge quasi-static folding and deploying properties are derived by the response surface method. Considering of small mass and high stability, the peak moment of quasi-static folding and deploying as well as the lightless are set as the objectives to get the optimal performances. The relative errors of the objectives between the optimal design results and the FE analysis results are less than 7%, which demonstrates the precision of the surrogate models. Lastly, the parameter study shows that both the slots length and the slots width both have significant effects to the peak moment of quasi-static folding and deploying of TWTF hinges with double slots. However, the maximum Mises stress of quasi-static folding is more sensitive to the slots length than the slots width. The proposed research can be applied to optimize other thin-walled flexure hinges under quasi-static folding and deploying, which is of great importance to design of flexure hinges with high stability and low stress. 展开更多
关键词 design optimization quasi-static folding and deploying flexure hinges thin-walled tube response surface method numerical simulation
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Folding of multi-layer graphene sheets induced by van der Waals interaction 被引量:1
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作者 Xian-Hong Meng Ming Li +1 位作者 Zhan Kang Jian-Liang Xiao 《Acta Mechanica Sinica》 SCIE EI CAS CSCD 2014年第3期410-417,共8页
Graphene sheets are extremely flexible, and thus small forces, such as van der Waals interaction, can induce significant out-of-plane deformation, such as folding. Folded graphene sheets show racket shaped edges, whic... Graphene sheets are extremely flexible, and thus small forces, such as van der Waals interaction, can induce significant out-of-plane deformation, such as folding. Folded graphene sheets show racket shaped edges, which can significantly affect the electrical properties of graphene. In this paper, we present combined theoretical and computational studies to reveal the folding behavior of multi-layer graphene sheets. A nonlinear theoretical model is established to determine the critical length of multilayer graphene sheets for metastable and stable folding, and to accurately predict the shapes of folded edges. These results all show good agree- ment with those obtained by molecular dynamics simulations. 展开更多
关键词 GRAPHENE folding STABILITY Theoreticalmodel Molecular dynamics simulation
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Respective Roles of Short-and Long-Range Interactions in Protein Folding 被引量:3
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作者 WANG Long-hui HU Min +1 位作者 ZHOU Huai-bei LIU Juan 《Wuhan University Journal of Natural Sciences》 EI CAS 2004年第6期962-966,共5页
A new method was presented to discuss the respective roles of short-and long-range interactions in protein folding.It's based on an off-lattice model,which is also being called as toy model.Simulated annealing alg... A new method was presented to discuss the respective roles of short-and long-range interactions in protein folding.It's based on an off-lattice model,which is also being called as toy model.Simulated annealing algorithm was used to search its native conformation.When it is applied to analysis proteins 1agt and 1aho,we find that helical segment cannot fold into native conformation without the influence of long-range interactions.That's to say that long-range interactions are the main determinants in protein folding. 展开更多
关键词 toy model protein folding simulated annealing algorithm short and long range interactions
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A Simulated Annealing Algorithm for Training Empirical Potential Functions of Protein Folding 被引量:1
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作者 WANGYu-hong LIWei 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 2005年第1期73-77,共5页
In this paper are reported the local minimum problem by means of current greedy algorithm for training the empirical potential function of protein folding on 8623 non-native structures of 31 globular proteins and a so... In this paper are reported the local minimum problem by means of current greedy algorithm for training the empirical potential function of protein folding on 8623 non-native structures of 31 globular proteins and a solution of the problem based upon the simulated annealing algorithm. This simulated annealing algorithm is indispensable for developing and testing highly refined empirical potential functions. 展开更多
关键词 Empirical potential function of protein folding TRAINING Simulated annealing Greedy algorithm
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Molecular Dynamics Studies of Collapse Stages in the chain folding process of Polyethylene
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作者 Qi LIAO Xi Gao JIN(Institute of Chemistry, Academia Sinica, Beijing 100080) 《Chinese Chemical Letters》 SCIE CAS CSCD 1998年第8期779-782,共4页
Molecular dynamics simulations of model polyethylene chains with various lengths up to 4000 CH2 units were performed. Our results verified that the modification of force fields to demonstrate the collapse stages in th... Molecular dynamics simulations of model polyethylene chains with various lengths up to 4000 CH2 units were performed. Our results verified that the modification of force fields to demonstrate the collapse stages in the folding process is not necessary. The transition between the stages of chain folding became sharp, and the clusters became stable as the chain became longer. 展开更多
关键词 molecular dynamics simulation POLYETHYLENE chain folding CLUSTERS local collapse
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Flow field, sedimentation, and erosion characteristics around folded linear HDPE sheet sand fence: Numerical simulation study 被引量:2
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作者 ZHANG Kai ZHANG Hailong +4 位作者 TIAN Jianjin QU Jianjun ZHANG Xingxin WANG Zhenghui XIAO jianhua 《Journal of Mountain Science》 SCIE CSCD 2024年第1期113-130,共18页
Wind and sand hazards are serious in the Milan Gobi area of the Xinjiang section of the Korla Railway. In order to ensure the safe operation of railroads, there is a need for wind and sand protection in heavily sandy ... Wind and sand hazards are serious in the Milan Gobi area of the Xinjiang section of the Korla Railway. In order to ensure the safe operation of railroads, there is a need for wind and sand protection in heavily sandy areas. The wind and sand flow in the region is notably bi-directional. To shield railroads from sand, a unique sand fence made of folded linear high-density polyethylene(HDPE) is used, aligning with the principle that the dominant wind direction is perpendicular to the fence. This study employed field observations and numerical simulations to investigate the effectiveness of these HDPE sand fences in altering flow field distribution and offering protection. It also explored how these fences affect the deposition and erosion of sand particles. Findings revealed a significant reduction in wind speed near the fence corner;the minimum horizontal wind speed on the leeward side of the first sand fence(LSF) decreased dramatically from 3 m/s to 0.64 m/s. The vortex area on the LSF markedly impacted horizontal wind speeds. Within the LSF, sand deposition was a primary occurrence. As wind speeds increased, the deposition zone shrank, whereas the positive erosion zone expanded. Close to the folded corners of the HDPE sand fence, there was a notable shift from the positive erosion zone to a deposition zone. Field tests and numerical simulations confirmed the high windproof efficiency(WE) and sand resistance efficiency(SE) in the HDPE sand fence. Folded linear HDPE sheet sand fence can effectively slow down the incoming flow and reduce the sand content, thus achieving good wind and sand protection. This study provides essential theoretical guidance for the design and improvement of wind and sand protection systems in railroad engineering. 展开更多
关键词 Folded linear HDPE sheet sand fence Numerical simulation Flow field characteristics Protection benefits
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干式Fe基粉末冶金摩擦元件瞬态热分析及试验
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作者 郭超 陈富利 +1 位作者 张昱 杨凯 《机械设计与制造》 北大核心 2025年第8期201-206,211,共7页
考虑了粗糙表面热流收缩对于摩擦过程的影响,以分形理论为基础建立了表面热阻计算模型。以此为基础建立了ANSYS有限元热分析模型,开展了不同工况的摩擦副单次加载和循环加载的瞬态温度场分析,获得了摩擦副温度场分布状态。通过热电偶测... 考虑了粗糙表面热流收缩对于摩擦过程的影响,以分形理论为基础建立了表面热阻计算模型。以此为基础建立了ANSYS有限元热分析模型,开展了不同工况的摩擦副单次加载和循环加载的瞬态温度场分析,获得了摩擦副温度场分布状态。通过热电偶测量获得了Fe基粉末冶金摩擦元件的温度参数,将仿真结果与试验结果进行了对比,试验结果的吻合度较高。研究获得了摩擦元件制动过程瞬态温度场分布变化规律,确定了平均制动频率和风冷散热流速等因素对于摩擦副极限温度的影响。 展开更多
关键词 fe基粉末冶金 摩擦元件 瞬态热仿真 温度测试 分形理论 热仿真
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基于有限元模拟93W-Ni-Fe合金生坯烧结过程的热导率预测
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作者 尹刚 潘前 +4 位作者 赵腾 尹海清 王永伟 曲选辉 熊宁 《粉末冶金技术》 北大核心 2025年第1期52-60,共9页
热导率(导热系数)是数值模拟本构方程所需的重要材料热物性参数,现有热导率测量设备及方法无法实现难熔金属高温条件下热导率的测量。本文依据“PixelMapPaint”方法构建93W-Ni-Fe难熔金属热导率预测模型,对冷等静压成形的93W-Ni-Fe合... 热导率(导热系数)是数值模拟本构方程所需的重要材料热物性参数,现有热导率测量设备及方法无法实现难熔金属高温条件下热导率的测量。本文依据“PixelMapPaint”方法构建93W-Ni-Fe难熔金属热导率预测模型,对冷等静压成形的93W-Ni-Fe合金生坯烧结过程不同温度的热导率进行预测,并采用激光闪光法对热导率进行实验验证。结果表明:烧结温度在1100℃及以下时,有限元对93W-Ni-Fe热导率预测的准确性较高,预测结果与实验结果吻合较好,平均相对误差为±2.15%,表明利用有限元进行热导率预测方法的可靠性。在烧结温度高于1100℃时,实际测量已经失效,依据本文研究方法获得的热导率计算值可以作为样品热导率的参考值,弥补实验测量的不足。 展开更多
关键词 93W-Ni-fe难熔金属 烧结 热导率 有限元模拟
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质子交换膜燃料电池Fe-N-C催化剂活性位点润湿性、黏附性及三相界面传质研究
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作者 黄东 耿莉敏 吕强 《西安交通大学学报》 北大核心 2025年第10期148-159,共12页
为考察质子交换膜燃料电池非贵金属催化剂Fe-N-C构成的阴极催化层三相界面稳定性和传质性能,以沸石咪唑酯骨架结构材料(ZIF-8)为前驱体,引入氧化石墨烯,在800~1200℃温度范围内采用热合成方法制备了一系列Fe-N-C催化剂,通过电化学测试... 为考察质子交换膜燃料电池非贵金属催化剂Fe-N-C构成的阴极催化层三相界面稳定性和传质性能,以沸石咪唑酯骨架结构材料(ZIF-8)为前驱体,引入氧化石墨烯,在800~1200℃温度范围内采用热合成方法制备了一系列Fe-N-C催化剂,通过电化学测试和形貌表征,筛选出氧还原反应催化活性最佳的组别,并分析了其代表性活性位点Fe_(3)N。通过分子动力学模拟,探究了包含Fe_(3)N的阴极催化层三相界面内部传质过程以及决定该结构稳定性的活性位点表面润湿能力及其与离聚物间黏附性。研究结果表明:1000℃热解获得的Fe-N-C-1000催化剂具有最佳催化活性,其极限电流密度为5.18 mA/cm^(2),半波电位为0.86 mV,反应以4电子途径进行;Fe-N-C-1000继承了ZIF-8的十二面体结构,且存在大量孔径约3.9 nm的介孔,其代表性活性位点为Fe_(3)N;在298、358 K下,Fe_(3)N活性位点表面呈现良好亲水性,无论平整表面或纳米颗粒结构,Fe_(3)N和Nafion离聚物间的黏附性均强于Pt;在包含Fe_(3)N的三相界面中,H_(3)O+和O_(2)的扩散系数显著高于Pt/C催化剂三相界面;Fe_(3)N纳米颗粒对H_(3)O+和O_(2)也具有更强吸附能力。该研究结果可为Fe-N-C催化剂活性位点筛选和分子尺度性能评估提供参考。 展开更多
关键词 质子交换膜燃料电池 fe-N-C催化剂 氧还原反应 分子动力学模拟 三相界面 黏附性 扩散系数
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含裂纹α-Fe在氢渗透环境中的力学性能演变
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作者 刘恩斌 胡宇琳 《石油与天然气化工》 北大核心 2025年第4期50-56,共7页
目的向天然气管网中注入氢气混合输送是降低碳排放的有效途径之一。但随着氢气的注入,氢原子渗入管材后引起氢致开裂、氢辅助裂纹扩展等,影响着管道的力学性能和使用寿命。方法采用分子动力学方法,研究不同氢原子摩尔分数(0~5%)、温度(2... 目的向天然气管网中注入氢气混合输送是降低碳排放的有效途径之一。但随着氢气的注入,氢原子渗入管材后引起氢致开裂、氢辅助裂纹扩展等,影响着管道的力学性能和使用寿命。方法采用分子动力学方法,研究不同氢原子摩尔分数(0~5%)、温度(260~310 K)条件下α-Fe模型的结构演变和应力−应变响应。结果材料内渗入氢原子对材料性能影响较大,当氢原子摩尔分数为5%时,屈服强度降低21.981%,杨氏模量降低29.376%,模型晶格结构的改变是力学性能劣化、屈服强度和杨氏模量减小的根本原因。温度变化对氢渗透后的材料性能影响较小,屈服强度与杨氏模量变化率均在5%以下。结论基于氢渗透后含缺陷材料性能变化的模拟结果,明确氢原子摩尔分数、温度对存在缺陷的材料性能的影响规律,为天然气管道掺氢安全运行评估提供理论依据。 展开更多
关键词 氢渗透 裂纹扩展 分子动力学模拟 Α-fe 氢脆
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软磁相厚度对SrFe_(12)O_(19)/α-Fe/NdFeB纳米复合三层膜影响的微磁学模拟
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作者 贾立颖 孙威 +2 位作者 张鹏杰 王继全 王倩 《磁性材料及器件》 2025年第5期26-30,共5页
采用微磁学模拟软件OOMMF研究了Fe厚度对SrFe_(12)O_(19)/α-Fe/NdFeB纳米复合三层膜体系磁性能和磁反转过程的影响。结果显示,固定硬磁相SrFe_(12)O_(19)和NdFeB厚度分别为5 nm,随着软磁相α-Fe厚度(Ls)的增大,体系表现出显著的剩磁增... 采用微磁学模拟软件OOMMF研究了Fe厚度对SrFe_(12)O_(19)/α-Fe/NdFeB纳米复合三层膜体系磁性能和磁反转过程的影响。结果显示,固定硬磁相SrFe_(12)O_(19)和NdFeB厚度分别为5 nm,随着软磁相α-Fe厚度(Ls)的增大,体系表现出显著的剩磁增强效应,矫顽力逐渐降;最大磁能积计算值随着软磁相厚度的增大先增大后减小,并在Ls=7nm时取得峰值,达到412.78 kJ/m^(3),远远超过目前单相高性能铁氧体的最大磁能积40 kJ/m^(3)。 展开更多
关键词 Srfe_(12)O_(19)/α-fe/NdfeB纳米复合三层膜 微磁学模拟 磁性能 磁反转
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Cu-Fe合金时效过程分子动力学模拟
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作者 赖智博 王旭锋 +1 位作者 李运刚 高绪峰 《有色金属科学与工程》 北大核心 2025年第2期171-178,共8页
利用分子动力学模拟的方法从原子层面揭示了材料演化过程的细节,架起了沟通微观与宏观世界的桥梁,可以指导高性能材料的开发研究。采用分子动力学方法研究了Cu-Fe合金的时效过程。采用嵌入原子势(EAM)模拟了不同Fe原子百分比含量Cu-Fe... 利用分子动力学模拟的方法从原子层面揭示了材料演化过程的细节,架起了沟通微观与宏观世界的桥梁,可以指导高性能材料的开发研究。采用分子动力学方法研究了Cu-Fe合金的时效过程。采用嵌入原子势(EAM)模拟了不同Fe原子百分比含量Cu-Fe合金在不同温度下的时效扩散行为,结合扩散系数、扩散激活能、结合能等探讨温度及Fe原子含量对时效过程的影响。结果表明:Cu-Fe合金时效温度的升高会促进合金中Fe原子的扩散,而Cu-Fe合金中Fe原子含量的增加反而会抑制Fe原子的扩散行为。同时,Cu-Fe合金时效过程中Fe原子会慢慢聚集形成小团簇,部分小团簇最终会合并形成大团簇。 展开更多
关键词 分子动力学模拟 铜铁合金 扩散系数 扩散激活能 结合能
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