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油气运聚动力学研究进展及存在问题 被引量:86
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作者 罗晓容 《天然气地球科学》 EI CAS CSCD 2003年第5期337-346,共10页
尽管目前对油气运聚的研究相对薄弱,但通过综述前人在这方面的研究成果,仍能从动力学角度获得对油气运聚成藏过程的深刻认识。油气在地下的运聚过程取决于运移动力与通道阻力间的相互关系。地层渗流空间的非均匀性是绝对的,在某一尺度... 尽管目前对油气运聚的研究相对薄弱,但通过综述前人在这方面的研究成果,仍能从动力学角度获得对油气运聚成藏过程的深刻认识。油气在地下的运聚过程取决于运移动力与通道阻力间的相互关系。地层渗流空间的非均匀性是绝对的,在某一尺度空间认为是均匀的孔隙分布,在较低尺度上却表现为非均匀分布,反之亦然。因而,油气在地下的运移一般是沿阻力最小的优势通道进行的。在流体势中只考虑运移的动力并采用适合描述非均匀多相流动的方法,可以在油气运聚研究中把相关的输导层、裂隙通道、盖层等统一看待,油气运聚散过程在动力学上也有望统一。定量的流体动力学研究方法有助于认识和了解油气运聚散过程发生的机理和条件。 展开更多
关键词 油气运聚 动力学 成藏过程 流体势 非均匀性 流体动力
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Fault-Tolerant Formation Tracking Control for Heterogeneous Multiagent Systems with Directed Topology 被引量:9
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作者 Jianye Gong Yajie Ma +1 位作者 Bin Jiang Zehui Mao 《Guidance, Navigation and Control》 2021年第1期1-24,共24页
In this paper,the adaptive fault-tolerant formation tracking control problem for a set of heterogeneous unmanned aerial vehicle(UAV)and unmanned ground vehicle(UGV)systems with actuator loss of effectiveness faults is... In this paper,the adaptive fault-tolerant formation tracking control problem for a set of heterogeneous unmanned aerial vehicle(UAV)and unmanned ground vehicle(UGV)systems with actuator loss of effectiveness faults is investigated.The cooperative fault-tolerant formation control strategy for UAV and UGV collaborative systems is classi-ed into the altitude consensus control scheme for follower UAVs and the position cooperative formation control scheme for all followers.The altitude consensus control algorithm is designed by utilizing backstepping control technique to drive all UAVs to a desired prede-ned height.Then,based on synchronization formation error information,the position cooperative formation control algorithm is proposed for all followers to reach the expected position and perform the desired formation con-guration.The adaptive fault estimation term is adopted in the designed fault-tolerant formation control algorithm to compensate for the actuator loss of effectiveness fault.Finally,a simulation example is proposed to reveal the validity of the designed cooperative formation tracking control scheme. 展开更多
关键词 Cooperative formation control fault-tolerant control heterogeneous dynamics
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欠驱动异构式下肢康复机器人动力学分析及参数优化 被引量:8
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作者 李伟达 李娟 +5 位作者 李想 张虹淼 顾洪 史逸鹏 张浩杰 孙立宁 《浙江大学学报(工学版)》 EI CAS CSCD 北大核心 2021年第2期222-228,共7页
针对现有外骨骼机器人人机自由度不匹配和关节对中性差的问题,提出欠驱动下肢康复机器人.欠驱动机器人只有4个直线驱动,驱动的直线运动通过推杆和人机连接机构转化为人下肢在矢状面内的屈伸运动,带动人体进行步态康复训练.建立机器人系... 针对现有外骨骼机器人人机自由度不匹配和关节对中性差的问题,提出欠驱动下肢康复机器人.欠驱动机器人只有4个直线驱动,驱动的直线运动通过推杆和人机连接机构转化为人下肢在矢状面内的屈伸运动,带动人体进行步态康复训练.建立机器人系统的人机耦合模型,进行模型的动力学分析,对人机耦合模型中影响动力学结果的参数进行分析,建立驱动力与肢体推动力之间的关系模型,并以推力系数最大为目标进行参数分析与优化,得到最佳的结构参数.根据优化后的结构参数搭建康复机器人实验系统,对髋、膝关节驱动力与角度进行对比.实验结果表明最大髋关节角度误差为2.9°,最大膝关节角度误差为6.4°,最大误差均约为9%,验证了动力学模型和参数优化结果的正确性. 展开更多
关键词 下肢康复机器人 异构式构型 欠驱动机器人 动力学分析 参数优化
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基于异质预期的量子伯川德博弈复杂动力机制分析 被引量:6
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作者 张新立 田英楠 王嘉琪 《运筹与管理》 CSSCI CSCD 北大核心 2022年第6期56-60,共5页
针对伯川德双寡头垄断博弈经济系统中出现的混沌现象,利用量子博弈论,构建了基于有限理性与天真预期行为的量子伯川德动态博弈模型,分析了量子纠缠度对纳什均衡点稳定性及复杂动力行为的影响。结果表明:量子纠缠度能增强该系统的稳定性... 针对伯川德双寡头垄断博弈经济系统中出现的混沌现象,利用量子博弈论,构建了基于有限理性与天真预期行为的量子伯川德动态博弈模型,分析了量子纠缠度对纳什均衡点稳定性及复杂动力行为的影响。结果表明:量子纠缠度能增强该系统的稳定性,企业价格调整速度达到某一程度时会导致该系统的复杂混沌特性,纠缠度可以有效控制混沌状态。最后利用数值模拟从分岔、最大李雅普诺夫指数、奇怪吸引子、初始条件敏感性及分数维数方面验证了理论准确性。 展开更多
关键词 量子伯川德博弈模型 异质性预期 量子纠缠度 复杂动力机制
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Complex fields in heterogeneous materials under shock:modeling, simulation and analysis 被引量:5
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作者 AiGuo Xu GuangCai Zhang +1 位作者 YangJun Ying Cheng Wang 《Science China(Physics,Mechanics & Astronomy)》 SCIE EI CAS CSCD 2016年第5期27-75,共49页
In this mini-review we summarize the progress of modeling, simulation and analysis of shock responses of heterogeneous materials in our group in recent years. The basic methodology is as below. We first decompose the ... In this mini-review we summarize the progress of modeling, simulation and analysis of shock responses of heterogeneous materials in our group in recent years. The basic methodology is as below. We first decompose the problem into different scales. Construct/Choose a model according to the scale and main mechanisms working at that scale. Perform numerical simulations using the relatively mature schemes. The physical information is transferred between neighboring scales in such a way: The statistical information of results in smaller scale contributes to establishing the constitutive equation in larger one. Except for the microscopic Molecular Dynamics(MD) model, both the mesoscopic and macroscopic models can be further classified into two categories,solidic and fluidic models, respectively. The basic ideas and key techniques of the MD, material point method and discrete Boltzmann method are briefly reviewed. Among various schemes used in analyzing the complex fields and structures, the morphological analysis and the home-built software, GISO, are briefly introduced. New observations are summarized for scales from the larger to the smaller. 展开更多
关键词 complex fields heterogeneous material molecular dynamics material point method discrete Boltzmann model
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氩蒸汽异质核化的分子动力学模拟研究 被引量:5
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作者 宋粉红 刘朝 解辉 《工程热物理学报》 EI CAS CSCD 北大核心 2011年第7期1099-1102,共4页
建立了一个分子动力学研究蒸汽异质核化的模型,对氩蒸汽异质核化进行MD模拟研究。氩蒸气的初始温度为300 K,冷却终温为80 K,冷却速率为0.0002 m/s。异质核化成核现象表明核化均以固体颗粒为核化中心,核化温度高于均质核化。同时统计了... 建立了一个分子动力学研究蒸汽异质核化的模型,对氩蒸汽异质核化进行MD模拟研究。氩蒸气的初始温度为300 K,冷却终温为80 K,冷却速率为0.0002 m/s。异质核化成核现象表明核化均以固体颗粒为核化中心,核化温度高于均质核化。同时统计了不同氩蒸汽粒子数异质核化的核化团簇的密度、法向压力、切向压力分布,计算团簇的表面张力。异质核化与均质核化的对比表明,均质核化核化中心随机,异质核化以固体颗粒为核化中心;均质核化团簇液相密度分布均匀,异质核化中心固体颗粒处密度高于液相均匀密度,固体颗粒处的液体粒子呈现类固体结构。 展开更多
关键词 异质核化 均质核化 团簇 分子动力学
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浮选细精煤压滤脱水非均相分离动力学特性 被引量:5
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作者 巩冠群 谢广元 +5 位作者 张英杰 沙杰 刘均章 张秀峰 陈宣辰 董玉蛟 《中国矿业大学学报》 EI CAS CSCD 北大核心 2011年第3期464-469,共6页
基于脱水理论及非均相分离特点分析,研究了永城无烟煤浮选细精煤脱水非均相分离过程,提出了细精煤脱水理论模型和动力学简化方程.结果表明:浮选细精煤压滤脱水具备非均相分离流体动力学作用特点,脱水速度是操作推动力、过滤介质、滤饼... 基于脱水理论及非均相分离特点分析,研究了永城无烟煤浮选细精煤脱水非均相分离过程,提出了细精煤脱水理论模型和动力学简化方程.结果表明:浮选细精煤压滤脱水具备非均相分离流体动力学作用特点,脱水速度是操作推动力、过滤介质、滤饼特性、煤浆属性及有效压密面积系数的函数,压滤过程分为过滤及压榨脱水,给出了永城无烟煤浮选细精煤过滤方程,滤饼压缩性指数s值为0.855 9,物料特性常数k为0.237 1. 展开更多
关键词 细精煤 脱水 非均相分离 动力学
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Molecular dynamics study of water molecules nucleation for fine particle removal:Effects of wettability and aggregation modes and comparison with experiment Author links open overlay panel
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作者 Junchao Xu Zhipeng Zhang +3 位作者 Li Lv Yunfei Zhang Yiming Xie Huaqiang Chu 《Particuology》 SCIE EI CAS CSCD 2024年第8期106-117,共12页
Water vapor nucleation on particle's surface plays an important role in dust removal,cloud formation,and particle measurement.However,the selectivity of nucleation sites and the nucleation characteristic of water ... Water vapor nucleation on particle's surface plays an important role in dust removal,cloud formation,and particle measurement.However,the selectivity of nucleation sites and the nucleation characteristic of water molecule on the particle's surface are still unclear,especially for the aggregated particles.In this paper,the effects of particle wettability and aggregation modes on the selectivity of nucleation sites and the nucleation characteristics were investigated using molecular dynamics simulation.The results were compared with our earlier experimental findings.It illustrates how the contact angle of clusters,the growth velocity,and the growth duration are all influenced by the interaction coefficient between water and particles.Moreover,the nucleation sites of water molecules on the particle aggregation surface exhibit a definite selectivity.The primary indicator of this selectivity is the preferential nucleation of water molecules at the interfaces of linear chain aggregation particles,at the inner side of non-linear chain aggregation particles,and at the centers of ring aggregation.These results are in good agreement with our previous experimental findings.More significantly,additional research has revealed that subcritical-size clusters typically aggregate on two-particle surfaces spacing when the spacing smaller than the critical cluster size. 展开更多
关键词 heterogeneous nucleation Water molecule Wettability Aggregation modes Molecule dynamics
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荒漠草原异质生境下猪毛蒿种群动态 被引量:4
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作者 陈林 苏莹 +5 位作者 李月飞 宋乃平 王磊 杨新国 邱开阳 刘波 《应用生态学报》 CAS CSCD 北大核心 2019年第8期2654-2666,共13页
以荒漠草原猪毛蒿种群为对象,设置风沙土、灰钙土和基岩风化沉积土3个生境下增水30%、减水30%和对照3个处理,编制猪毛蒿种群的动态生命表,绘制种群存活和死亡曲线,分析异质生境下猪毛蒿种群动态规律,研究猪毛蒿年内年际间种群动态特征.... 以荒漠草原猪毛蒿种群为对象,设置风沙土、灰钙土和基岩风化沉积土3个生境下增水30%、减水30%和对照3个处理,编制猪毛蒿种群的动态生命表,绘制种群存活和死亡曲线,分析异质生境下猪毛蒿种群动态规律,研究猪毛蒿年内年际间种群动态特征.结果表明:猪毛蒿种群存活曲线趋于Deevey-Ⅰ型,即生长前期存活率较高,趋于稳定状态,死亡率基本维持在较低的水平,生育期末种群死亡率则上升较快.各生境下猪毛蒿个体的存活数均呈前期波动后期下降的趋势,风沙土和灰钙土生境下死亡率的波动变幅较大,增减水处理对猪毛蒿种群死亡率的影响无显著差异.土壤类型对猪毛蒿株高、冠幅、密度、盖度和生物量均有显著影响,降水处理对猪毛蒿株高、冠幅和盖度影响显著,对密度和生物量无显著影响,而土壤类型和降水处理的交互作用仅对株高和冠幅有显著影响.基岩风化沉积土生境下猪毛蒿生物量的可塑性指数显著高于风沙土和灰钙土,灰钙土和基岩风化沉积土生境下盖度可塑性显著高于风沙土.增水处理的密度可塑性指数显著高于对照和减水处理.株高和冠幅的可塑性指数较高,说明在不同的生境压力下,猪毛蒿可以通过优先调节这两个参数来应对生境的变化. 展开更多
关键词 荒漠草原 猪毛蒿 异质生境 种群动态 可塑性指数
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Probing the Two-stage Transition upon Crossing the Glass Transition of Polystyrene by Solid-state NMR 被引量:2
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作者 Yong-jin Peng Chen-ting Cai +6 位作者 Rong-chun Zhang Tie-hong Chen 孙平川 李宝会 Xiao-liang Wang Gi Xue An-Chang Shi 《Chinese Journal of Polymer Science》 SCIE CAS CSCD 2016年第4期446-456,共11页
A two-stage transition upon crossing the glass transition of polystyrene with increasing temperature was precisely determined and interpreted by using solid-state nuclear magnetic resonance (SSNMR), 1H-XH dipolar co... A two-stage transition upon crossing the glass transition of polystyrene with increasing temperature was precisely determined and interpreted by using solid-state nuclear magnetic resonance (SSNMR), 1H-XH dipolar couplings based double quantum-filtered (DQF) and dipolar filter (DF) experiments and 13C chemical shift anisotropy (CSA) based centerband-only detection of exchange (CODEX) experiment are used to fully characterize the time scale of molecular motions during the glass transition. While differential scanning calorimetry (DSC) and CODEX experiment predicted the first stage of glass transiton, DQF and DF experiments provided the evidence for the second stage transition during which the time scale of molecular motions changed from very slow (t 〉 ms) to very fast (t 〈 Its). The first stage of glass transition begins with the occurrence of remarkable slow re-orientation motions of the polymer backbone segments and ends when the degree of slow motion reaches maximum. The onset and endpoint of the conventional calorimetric glass transition of polystyrene can be quantitatively determined at the molecular level by SSNMR. In the second stage, a subsequent dramatic transition associated with the melting of the glassy components was observed. In this stage liquid-like NMR signals appeared and rapidly increased in intensity after a characteristic temperature Tf (-1.1Tg). The signals associated with the glassy components completely disappeared at another characteristic temperature Tc (-1.2Tg). 展开更多
关键词 Glass transition POLYSTYRENE heterogeneous dynamics Solid-state NMR.
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水蒸气在纳米固体颗粒上异质核化的分子动力学研究 被引量:3
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作者 宋粉红 刘朝 +2 位作者 刘娟芳 解辉 张智 《工程热物理学报》 EI CAS CSCD 北大核心 2013年第10期1813-1817,共5页
本文采用分子动力学方法对水蒸气在纳米硅固体颗粒上的异质核化过程进行了研究。氩原子作为载气,与水蒸气进行热量交换,带走水蒸气核化释放的热量;模拟系综初始温度为450 K,载气温度恒定为200 K。结果表明,核化初期小团簇由几个水分子组... 本文采用分子动力学方法对水蒸气在纳米硅固体颗粒上的异质核化过程进行了研究。氩原子作为载气,与水蒸气进行热量交换,带走水蒸气核化释放的热量;模拟系综初始温度为450 K,载气温度恒定为200 K。结果表明,核化初期小团簇由几个水分子组成,然后小团簇聚并形成大团簇,核化在纳米固体颗粒上的团簇为最大团簇。通过对比发现,异质核化系综内纳米固体颗粒能够促使核化发生,异质核化温度为360 K,高于353 K的均质核化温度。根据团簇分析,在同等条件下水蒸气异质核化率与均质核化率数量级相同,比理论预测值低一个数量级。 展开更多
关键词 异质核化 团簇 核化率 分子动力学
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基于Agent异质行为演化的人工金融市场及其非线性特征研究 被引量:3
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作者 马超群 杨密 邹琳 《财经理论与实践》 CSSCI 北大核心 2011年第2期2-7,共6页
通过构建基于Agent的人工金融市场,试图从交易者个人异质行为演化的角度研究金融市场非线性特征的形成。市场中,Agent依赖个人行为特征,如:情绪、记忆长度等,来同时考虑基本面信息与价格趋势,针对当前市场状态,基于经验认知权衡二者后... 通过构建基于Agent的人工金融市场,试图从交易者个人异质行为演化的角度研究金融市场非线性特征的形成。市场中,Agent依赖个人行为特征,如:情绪、记忆长度等,来同时考虑基本面信息与价格趋势,针对当前市场状态,基于经验认知权衡二者后形成价格预期与交易行为。权重的自适应性更新揭示了个人行为的演化,其通过遗传算法与生成函数进化预测规则来实现。模拟实验表明,在做市商的价格生成机制下,当市场由自信的基本面分析者、技术分析者和自适应性理性交易者组成时,人工金融市场呈现出与真实市场相似的非线性特征——尖峰、厚尾,波动聚集性,长期记忆性以及混沌特征。这为探究导致市场产生非线性特征的行为因素提供了一个计算实验平台。 展开更多
关键词 异质期望 学习 演化 人工金融市场 非线性动力学
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Dissociative chemisorption dynamics of small molecules on metal surfaces 被引量:1
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作者 JIANG Bin XIE DaiQian 《Science China Chemistry》 SCIE EI CAS 2014年第1期87-99,共13页
Much progress has been achieved for both experimental and theoretical studies on the dissociative chemisorption of molecules on surfaces.Quantum state-resolved experimental data has provided unprecedented details for ... Much progress has been achieved for both experimental and theoretical studies on the dissociative chemisorption of molecules on surfaces.Quantum state-resolved experimental data has provided unprecedented details for these fundamental steps in heterogeneous catalysis,while the quantitative dynamics is still not fully understood in theory.An in-depth understanding of experimental observations relies on accurate dynamical calculations,in which the potential energy surface and adequate quantum mechanical implementation are desired.This article summarizes the current methodologies on the construction of potential energy surfaces and the quantum mechanical treatments,some of which are promising for future applications.The challenges in this field are also addressed. 展开更多
关键词 dissociative chemisorption potential energy surface quantum dynamics heterogeneous CATALYSIS
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Partial convergence of heterogeneous Hegselmann-Krause opinion dynamics 被引量:2
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作者 SU Wei GU YaJuan +1 位作者 WANG Sha YU YongGuang 《Science China(Technological Sciences)》 SCIE EI CAS CSCD 2017年第9期1433-1438,共6页
In opinion dynamics,the convergence of the heterogeneous Hegselmann-Krause(HK) dynamics has always been an open problem for years which looks forward to any essential progress.In this short note,we prove a partial con... In opinion dynamics,the convergence of the heterogeneous Hegselmann-Krause(HK) dynamics has always been an open problem for years which looks forward to any essential progress.In this short note,we prove a partial convergence conclusion of the general heterogeneous HK dynamics.That is,there must be some agents who will reach static states in finite time,while the other opinions have to evolve between them with a minimum distance if all the opinions does not reach consensus.And this result leads to the convergence of several special cases of heterogeneous HK dynamics,including when the minimum confidence bound is large enough,the initial opinion difference is small enough,and so on. 展开更多
关键词 CONVERGENCE heterogeneous Hegselmann-Krause model opinion dynamics multi-agent systems
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氢气冷凝成核的分子动力学研究 被引量:1
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作者 胡镇宇 刘方 《低温与超导》 CAS 北大核心 2023年第1期33-39,共7页
应用分子动力学方法以氢气气液成核为研究对象,采用恒定的分子数、体积和温度系综,模拟均质和异质系统下的气液成核过程。探究了过饱和度和温度对冷凝成核的影响:过饱和度大于8时,阈值大于40的团簇数量明显增加;温度在30 K时,单体个数... 应用分子动力学方法以氢气气液成核为研究对象,采用恒定的分子数、体积和温度系综,模拟均质和异质系统下的气液成核过程。探究了过饱和度和温度对冷凝成核的影响:过饱和度大于8时,阈值大于40的团簇数量明显增加;温度在30 K时,单体个数的瞬态波动在15左右,约是20 K时的1.5倍。结果表明:在较高的过饱和度下,成核过程存在两个阶段;随着过饱和度的增加,成核速率增加;温度越高,体系热运动更加强烈,但温度并不影响团簇最终的聚集程度。 展开更多
关键词 气液成核 异质系统 分子动力学 氢气
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投资者信念异质性和适应性对股市价格的影响 被引量:1
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作者 卞玉君 宣国良 《价值工程》 2006年第11期135-137,共3页
考察了异质性信念、具有适应性的交易者相互作用下股市价格行为。通过数字模拟,分析实际市场上常用的价值分析和技术分析策略对价格动力学的作用,说明不同参数对价格行为的影响。
关键词 异质性信念 适应性 价格波动
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前馈多源信息下异构动力学卡车队列协同控制系统 被引量:1
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作者 吴超仲 杨鑫炜 +1 位作者 贺宜 LU Xiao-yun 《交通运输工程学报》 EI CSCD 北大核心 2023年第1期256-266,共11页
针对目前卡车队列动力学异构性所导致的系统弦稳定性、内部稳定性以及队列耦合性降低的问题,提出了一种异构协同自适应巡航系统控制器设计方法,建立了基于前馈多源信息的异构动力学卡车队列闭环耦合系统;考虑由异构车型所构成的卡车队... 针对目前卡车队列动力学异构性所导致的系统弦稳定性、内部稳定性以及队列耦合性降低的问题,提出了一种异构协同自适应巡航系统控制器设计方法,建立了基于前馈多源信息的异构动力学卡车队列闭环耦合系统;考虑由异构车型所构成的卡车队列存在发动机执行器的饱和态异构问题,建立了发动机饱和性和状态约束条件;在上层协同控制器的基础上,建立了一种非线性下层异构发动机扭矩输出控制模型,用于控制车辆动力学仿真软件TruckSim中的真实车辆模型;建立了基于三维燃油特性图的车辆能耗模型,用于计算实时车辆油耗和节能性分析;通过频域分析法,结合已知异构动力学参数量化标定了协同自适应巡航系统控制器的增益,确保系统满足弦稳定条件。分析结果表明:相比同构动力学控制器,异构协同自适应巡航系统控制器可以确保距离误差在-0.01~0.15 m内,优于同构控制器作用下的-0.3~0.5 m,且当领航车进入匀速行驶状态时,跟随车辆能立刻收敛至相同的行驶状态,收敛性能优于同构协同自适应巡航控制系统;卡车队列节油率最大可达8.15%,随着车头时距减小至0.5 s,平均节油率最大可达8.10%。由此可见,多源前馈信息异构控制系统能有效降低车辆的状态误差传递,设计的前馈多源信息下异构动力学卡车队列协同控制系统能提升队列的弦稳定性,也能保证系统的燃油经济性。 展开更多
关键词 汽车工程 卡车队列 协同控制系统 异构动力学 发动机饱和态约束 弦稳定性
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不确定通讯下的异构多智能体网络鲁棒编队控制 被引量:2
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作者 刘淼 李忠奎 《空间控制技术与应用》 CSCD 北大核心 2018年第5期47-54,共8页
研究了不确定通讯网络下的异构多智能体系统的鲁棒编队控制问题,也就是要在智能体间信息交互过程中产生的传输误差和噪声情况下实现编队的控制目标.把网络中的信道构建成一个统一的附加一个确定或者随机不确定性的传递函数.对于确定和... 研究了不确定通讯网络下的异构多智能体系统的鲁棒编队控制问题,也就是要在智能体间信息交互过程中产生的传输误差和噪声情况下实现编队的控制目标.把网络中的信道构建成一个统一的附加一个确定或者随机不确定性的传递函数.对于确定和随机这两种情况,首先对每个智能体分别设计了分布式的补偿器并得出了实现补偿器内部状态达到编队控制的充分条件.随后,对每个智能体给出了一个基于观测器的控制律以实现智能体的状态跟踪到对应补偿器的状态,从而实现智能体状态的编队目标.最后,给出了一个仿真实例来验证的控制律的有效性. 展开更多
关键词 多智能体系统 编队控制 鲁棒性 不确定通讯 异构 动态补偿器
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MD Simulated Microstructure of Liquid Sodium Alloyed with Lead
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作者 Inessa Yu. Shimkevich Alexander L. Shimkevich 《Materials Sciences and Applications》 2014年第8期556-567,共12页
The results of molecular-dynamics (MD) simulation are obtained for structural and thermodynamic properties of the molten system, Na1-xPbx (x ≤ 0.1), at 698 K in the model of nearly free electronic gas (NFE approximat... The results of molecular-dynamics (MD) simulation are obtained for structural and thermodynamic properties of the molten system, Na1-xPbx (x ≤ 0.1), at 698 K in the model of nearly free electronic gas (NFE approximation). The all numerical experiments are carried out by unified procedure: 1) equilibrating the MD cell 1 ps;2) calculating partial radial distribution functions gab(r) in 1, 5, and 10 ps;3) data handling for calculating other characteristics. It follows from this that lead impurity in liquid sodium at concentration in the range of 1% - 10% is characterized by micro-heterogenetic structure in the form of cluster compounds with variable composition. Just therefore the sodium alloys, Na-MIV, with four-group elements of Periodic table have no eutectic in this range of additive concentrations. This eutectic is needed for modifying sodium coolant of the fast nuclear reactor. Therefore it is reasonable to find an alternative alloy of sodium with additive from adjacent groups which has a eutectic in this range of concentrations, for example, the eutectic, Na0.929Tl0.071, with melting point of 64°C. The modified sodium coolant by isotope, 205Tl, can appear attractive for inhibiting the chemical activity of sodium just as the lead alloyed one. 展开更多
关键词 Molecular dynamics Liquid SODIUM LEAD and THALLIUM ADDITIVES Micro-heterogeneous Alloys
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Fast Parallel Cutoff Pair Interactions for Molecular Dynamics on Heterogeneous Systems
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作者 Qiang Wu Canqun Yang +1 位作者 Tao Tang Kai Lu 《Tsinghua Science and Technology》 EI CAS 2012年第3期265-277,共13页
Heterogeneous systems with both Central Processing Units (CPUs) and Graphics Processing Units (GPUs) are frequently used to accelerate short-ranged Molecular Dynamics (MD) simulations. The most time-consuming ta... Heterogeneous systems with both Central Processing Units (CPUs) and Graphics Processing Units (GPUs) are frequently used to accelerate short-ranged Molecular Dynamics (MD) simulations. The most time-consuming task in short-ranged MD simulations is the computation of particle-to-particle interac- tions. Beyond a certain distance, these interactions decrease to zero. To minimize the operations to investi- gate distance, previous works have tiled interactions by employing the spatial attribute, which increases the memory access and GPU computations, hence decreasing performance. Other studies ignore the spatial attribute and construct an all-versus-all interaction matrix, which has poor scalability. This paper presents an improved algorithm. The algorithm first bins particles into voxels according to the spatial attributes, and then tiles the all-versus-all matrix into voxel-versus-voxel sub-matrixes. Only the sub-matrixes between neighbor- ing voxels are computed on the GPU. Therefore, the algorithm reduces the distance examine operations and limits additional memory access and GPU computations. This paper also adopts a multi-level program- ming model to implement the algorithm on multi-nodes of Tianhe-lA. By employing (1) a patch design to ex- ploit parallelism across the simulation domain, (2) a communication overlapping method to overlap the communications between CPUs and GPUs, and (3) a dynamic workload balancing method to adjust the workloads among compute nodes, the implementation achieves a speedup of 4.16x on one NVIDIA Tesla M2050 GPU compared to a 2.93 GHz six-core Intel Xeon X5670 CPU. In addition, it runs 2.41x faster on 256 compute nodes of Tianhe-lA (with two CPUs and one GPU inside a node) than on 256 GPU-excluded nodes. 展开更多
关键词 cutoff pair interactions molecular dynamics heterogeneous computing GPU computing
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