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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.
刘星园  张永锋  肖凯  高境泽 《化工进展》2022,41(5):2504-2510
挥发性有机化合物(VOCs)的大量排放对我国大气环境已造成严重污染。本文综述了针对工业VOCs排放浓度低、风量大、含水等特点,分子筛作为较成熟的吸附材料在VOCs吸附处理中的应用。影响分子筛吸附VOCs的因素有孔径结构、表面性质、疏水性等。研究表明,与吸附质动力学尺寸相匹配的孔径和具有多级孔的分子筛吸附性能优良,引入适宜补偿阳离子也可加强吸附。文中指出:提高硅铝比或硅烷化改性来提高分子筛疏水性以及免除模板剂使用,降低成本,减小污染成为当下发展主流;在制备方法上打破传统水热合成法,使用固相法、微波辅助、晶种导入来降低能耗,实现绿色合成已成为新兴话题;研发多功能整体式材料以及吸附法和多种方法相结合来处理VOCs已成为未来发展趋势。  相似文献   
3.
《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   
4.
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   
5.
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   
6.
7.
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   
8.
目前工业上合成 α-硝基萘仍然采用传统的混酸硝化法,然而该方法存在区域选择性不高、官能团耐受性差、产生过量酸性废液以及后处理费用高等诸多局限性,导致环境污染以及生产成本的提高,不符合绿色化学的理念。鉴于 α-硝基萘的应用前景,本文通过浸渍-焙烧-还原等步骤设计合成一系列负载型铜催化剂,实现了萘向 α-硝基萘的高效、经济、绿色的催化转化。其中,以ZSM-5等为载体合成的催化剂Cu/ZSM-5催化效果最好,以较高的分离产率(高达95%)和优异的区域选择性[(α-∶β-)>(98∶2)]得到了目标产物α-硝基萘,而且在重复使用4次后依然保持较高的催化活性和结构稳定性。  相似文献   
9.
Riverscape genetics of fish, though extensively studied in temperate regions, have received limited interest in tropical rivers, especially in montane systems which not only harbour several endemic and threatened species, but are also subjected to extensive habitat modifications. We determine the population genetic structure of two endemic balitorid loaches (Bhavania australis and Travancoria elongata) in response to natural (25 m high waterfall) and artificial (23 m high and 290 m long hydropower dam) barriers in a small mountain riverscape in the Western Ghats Hotspot. Population genetics analysis using mitochondrial cytochrome b gene sequence showed low nucleotide diversity, haplotype diversity and genetic differentiation among populations, for both species, suggesting that barriers did not influence genetic structuring. Though migration analysis also revealed that barriers did not affect movement of the two species through the riverscape, patterns in mutation-scaled immigration rates and population sizes differed between the two species supporting our observation that they rarely co-exist in the same habitat, likely as an effect of competitive exclusion. Mismatch distribution and Bayesian skyline plot suggested recent expansion in the populations of B. australis and corresponding population decline in T. elongata in the last 100 years, which probably explains the widespread and abundant distribution of B. australis as opposed to the narrow endemism and rarity of T. elongata. Our results provide novel insights into the ecology of balitorid loaches and their response to riverine barriers in a tropical mountain landscape.  相似文献   
10.
 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   
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