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1.
We present the Onsager–Stefan–Maxwell thermodiffusion equations, which account for the Soret and Dufour effects in multicomponent fluids. Unlike transport laws derived from kinetic theory, this framework preserves the structure of the isothermal Stefan–Maxwell equations, separating the thermodynamic forces that drive diffusion from the force that drives heat flow. The Onsager–Stefan–Maxwell transport-coefficient matrix is symmetric, and the second law of thermodynamics imbues it with simple spectral characteristics. This new approach allows for heat to be considered as a pseudo-species and proves equivalent to both the intuitive extension of Fick's law and the generalized Stefan–Maxwell equations popularized by Bird, Stewart, and Lightfoot. A general inversion process facilitates the unique formulation of flux-explicit transport equations relative to any choice of convective reference velocity. Stefan–Maxwell diffusivities and thermal diffusion factors are tabulated for gaseous mixtures containing helium, argon, neon, krypton, and xenon. The framework is deployed to perform numerical simulations of steady three-dimensional thermodiffusion in a ternary gas.  相似文献   
2.
《Ceramics International》2022,48(12):16649-16655
Effective adhesion between AlOx and SiOx is important for protective coatings and high-k films under extreme operating conditions. Here, we study the chemo-mechanical behavior of the AlOx/SiOx interface and its delamination mechanism using all-atom reactive molecular dynamics simulations. The structure of the interface is examined by the formation of bridge oxygen and the distribution of nanopores. The cleavage of ionic bonds during delamination and the resulting adhesion strength of the system are quantified using pull-out simulations. The results reveal the dependence of the nanopores and ionic bond formation on the oxide structure. The ionic bond density at the interface increases as the oxidation of the aluminum surface proceeds, which directly increases the adhesion strength with SiOx. In particular, the global coordination distribution in the homogeneously grown oxide inhibits the formation of nanopores inside the aluminum substrate and contributes to extremely high adhesion strength. This reveals a fundamental relationship between physicochemical parameters and engineering mechanics for hetero-oxide structure design.  相似文献   
3.
采用系统动力学(SD)方法建立城市内涝灾害应急管理SD模型。在确定模型变量权重的基础上,通过构建模型方程式并绘制内涝灾害因果回路图和存量流量图实现对事件动态模拟仿真和敏感性分析。将构建的SD模型用于西安市一场典型内涝灾害事件的仿真分析,结果表明:随着时间增长,通过模拟仿真增加对技术因素、社会因素、管理因素和自然因素的管控,城市内涝灾害应急管理效果趋于变好;SD模型中不同变量对城市内涝灾害应急管理影响存在差异,需要不断完善应急预案,加强城市排水管网建设,提高应急决策时效性。  相似文献   
4.
Numerical simulations are performed to investigate the real gas effects on shock/expansion fan interaction. Initial perfect gas simulations at low enthalpy capture the flow structures efficiently and outcomes are found to have excellent agreement with the analytical calculations. Furthermore, the simulations with the real gas solver for different enthalpies showed that the variation in enthalpy significantly changes the flow structures. It is observed that an increase in enthalpy leads to a decrease and increase in the postshock and postexpansion fan Mach numbers, respectively. Another important observation is the decrement in the peak pressure ratio with an increment in the enthalpy. These effects are noted to be more pronounced for Mars's environment due to the higher dependency of specific heat on temperature.  相似文献   
5.
6.
The coupling of reaction and diffusion between neighboring active sites in the catalyst pore leads to the spatiotemporal fluctuation in component concentration, which is very important to catalyst performance and hence its optimal design. Molecular dynamics simulation with hard-sphere and pseudo-particle modeling has previously revealed the non-stochastic concentration fluctuation of the reactant/product near isolated active site due to such coupling, using a simple model reaction of A → B in 2D pores. The topic is further developed in this work by studying the concentration fluctuation due to such coupling between neighboring active sites in 3D pores. Two 3D pore models containing an isolated active site and two adjacent active sites were constructed, respectively. For the isolated site, the concentration fluctuation intensifies for larger pores, but the product yield decreases, and for a given pore size, the product yield reaches a peak at a certain reactant concentration. For two neighboring sites, their distance (d) is found to have little effect on the reaction, but significant to the diffusion. For the same reaction competing at both sites, larger d leads to more efficient diffusion and better overall performance. However, for sequential reactions at the two sites, higher overall performance presents at a smaller d. The results should be helpful to the catalyst design and reaction control in the relevant processes.  相似文献   
7.
 沥青中大量的沥青质分子均含杂原子,通过计算化学方法,可以分析杂原子对沥青质二聚体结构及分子间相互作用的影响,并探究其影响机理。密度泛函理论计算结果表明,杂原子的存在使分子的静电势分布差别明显。对于稠环结构相似的沥青质分子,共轭硫原子使得分子的相互作用减小,含硫沥青质较远的质心距离和硫原子相对较弱的负电势使分子的取向和质心距分布更加随机。共轭氮原子作为强负电中心,强排斥增大分子取向偏离最低能量构型的能垒,从而使沥青质二聚体的构型取向更加趋于固定。同时分子动力学结果显示,含硫沥青质对温度敏感,温度升高更严重地加剧分子排列无序;而含氮沥青质在较高温度下依旧保持相对的有序排列。  相似文献   
8.
流体驱动旋转装备在能量转换及能量回收等过程中应用广泛。近年来,流体驱动旋转装备新结构不断涌现,其应用也得到了拓展,逐步与海水淡化、制冷、混合、测速等过程结合。在此发展过程中,计算流体力学为流体驱动旋转装备的设计优化提供了新途径。本文综述了流体驱动旋转装备在能源工程、化学工程等领域的应用,总结了流体驱动旋转装备数值模拟方法研究进展,对比了主动旋转及被动旋转两种模拟方法,指出被动旋转模拟在流体驱动旋转装备研究中的意义,展望了流体驱动旋转技术在超重力装备中的应用前景。  相似文献   
9.
分析郑州市浅层地下水埋深统测数据、长观孔数据以及历年降落漏斗面积变化数据,利用ArcGIS空间插值、衬度系数分析、描述性统计分析以及ARIMA模型,研究郑州市浅层地下水埋深空间分布特征和时间变化特征。分析结果表明,空间上,研究区浅层地下水埋深分区呈带状分布,水位埋深由西南向东北方向逐渐减小,其中10~20 m水位埋深区所占面积最大;时间上,年内,研究区埋深分布特征大致相同,各埋深分区面积有所变化;年际间,2014—2019年,年平均埋深下降2.87 m,下降速率0.5 m/a。2014年以前降落漏斗逐年增大,2014年以后,由于南水北调水入郑,供水结构发生改变,降落漏斗逐年减小。研究区地下水动态类型主要有开采型和开采—气象型,影响因素主要有降雨入渗补给、越流排泄和人工开采。最后基于DPS数据分析平台,利用ARIMA模型建立了数值模型,对2021年12个月的埋深进行了预测。  相似文献   
10.
In this work, coupling effects of water content, temperature, oxygen density, and polytetrafluoroethylene (PTFE) loading on oxygen transport through an ionomer thin film on a platinum surface in a catalyst layer of a proton exchange membrane (PEM) fuel cell are investigated using molecular dynamics approach. Taguchi orthogonal algorithm is employed to comprehensively analyze the coupling effects in a limited number of cases. It is found that the effect of operation temperature is the weakest among the four factors, which has the smallest effect index 14.4. Coupling effects including the PTFE loadings on the oxygen transfer through the ionomer thin film is uncovered. Less PTFE loadings should be beneficial for the oxygen transfer. The chemical potential gradient is considered as the major driven force for the oxygen transport through the ionomer thin film, and oxygen density is the dominating factor, significantly affecting the chemical potential in the thin film.  相似文献   
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