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1.
《Ceramics International》2021,47(19):27386-27394
In order to control the pore characteristics and macroscopical performance of porous ceramics, roles of the freeze casting parameters are the key points. Herein, aligned dendritic porous SiC was fabricated by freeze casting of PCS-camphene solutions with different solid loading, freeze front velocity, temperature gradient, and freezing temperature. Influence of these parameters on the microstructure and compressive strength of porous SiC was investigated. With increasing the PCS content, freeze temperature, freeze front velocity or temperature gradient, degree of undercooling of the camphene was increased, resulting in the formation of smaller pore size, decreased porosity and increased compressive strength. Compared to variables of freeze temperature and temperature gradient, increased freeze front velocity was more efficiency in improving the compressive strength of porous SiC, owing to the formation of smaller pore size and longer secondary dendritic crystals. Promising micron-sized porous SiC with high porosity (79.93 vol%) and satisfactory strength (15.84 MPa) was achieved for 10% PCS-camphene solution under optimized freezing conditions. 相似文献
2.
Dr. Laurent David Dr. Mark Wenlock Dr. Patrick Barton Dr. Andreas Ritzén 《ChemMedChem》2021,16(17):2669-2685
Chameleonic properties, i. e., the capacity of a molecule to hide polarity in non-polar environments and expose it in water, help achieving sufficient permeability and solubility for drug molecules with high MW. We present models of experimental measures of polarity for a set of 24 FDA approved drugs (MW 405-1113) and one PROTAC (MW 1034). Conformational ensembles in aqueous and non-polar environments were generated using molecular dynamics. A linear regression model that predicts chromatographic apparent polarity (EPSA) with a mean unsigned error of 10 Å2 was derived based on separate terms for donor, acceptor, and total molecular SASA. A good correlation (R2=0.92) with an experimental measure of hydrogen bond donor potential, Δlog Poct-tol, was found for the mean hydrogen bond donor SASA of the conformational ensemble scaled with Abraham's A hydrogen bond acidity. Two quantitative measures of chameleonic behaviour, the chameleonic efficiency indices, are introduced. We envision that the methods presented herein will be useful to triage designed molecules and prioritize those with the best chance of achieving acceptable permeability and solubility. 相似文献
3.
Reliable joints of Ti3SiC2 ceramic and TC11 alloy were diffusion bonded with a 50 μm thick Cu interlayer. The typical interfacial structure of the diffusion boned joint, which was dependent on the interdiffusion and chemical reactions between Al, Si and Ti atoms from the base materials and Cu interlayer, was TC11/α-Ti + β-Ti + Ti2Cu + TiCu/Ti5Si4 + TiSiCu/Cu(s, s)/Ti3SiC2. The influence of bonding temperature and time on the interfacial structure and mechanical properties of Ti3SiC2/Cu/TC11 joint was analyzed. With the increase of bonding temperature and time, the joint shear strength was gradually increased due to enhanced atomic diffusion. However, the thickness of Ti5Si4 and TiSiCu layers with high microhardness increased for a long holding time, resulting in the reduction of bonding strength. The maximum shear strength of 251 ± 6 MPa was obtained for the joint diffusion bonded at 850 °C for 60 min, and fracture primarily occurred at the diffusion layer adjacent to the Ti3SiC2 substrate. This work provided an economical and convenient solution for broadening the engineering application of Ti3SiC2 ceramic. 相似文献
4.
《中国有色金属学会会刊》2021,31(10):3063-3074
The transient liquid phase (TLP) bonding of CoCuFeMnNi high entropy alloy (HEA) was studied. The TLP bonding was performed using AWS BNi-2 interlayer at 1050 °C with the TLP bonding time of 20, 60, 180 and 240 min. The effect of bonding time on the joint microstructure was characterized by SEM and EDS. Microstructural results confirmed that complete isothermal solidification occurred approximately at 240 min of bonding time. For samples bonded at 20, 60 and 180 min, athermal solidification zone was formed in the bonding area which included Cr-rich boride and Mn3Si intermetallic compound. For all samples, the γ solid solution was formed in the isothermal solidification zone of the bonding zone. To evaluate the effect of TLP bonding time on mechanical properties of joints, the shear strength and micro-hardness of joints were measured. The results indicated a decrement of micro-hardness in the bonding zone and an increment of micro-hardness in the adjacent zone of joints. The minimum and maximum values of shear strength were 100 and 180 MPa for joints with the bonding time of 20 and 240 min, respectively. 相似文献
5.
《Ceramics International》2021,47(19):27351-27360
A series of xPbO–(45-x)CuO–55B2O3 glasses (5 ≤ x ≥ 40 mol %) were prepared by the melt-quenching technique. The X-ray diffraction (XRD) patterns of the prepared glasses are found to have amorphous structure. An extensive ultrasonic study has been made to explore the structural role of PbO and CuO in the borate network. Various elastic properties were calculated from the measured data of density and ultrasonic velocity. Ultrasonic velocity and elastic moduli revealed broad humps at about 20 mol % PbO, which are attributed to the borate anomaly. Below 20 mol % PbO, all Pb2+ ions are considered to be entering the borate network as a glass modifier. This results in the transforms the borate network from an open structure to a denser three-dimensional structure due to BO3 → BO4 conversion. Beyond 20 mol, addition of PbO results in the formation of metaborate, pyroborate, and orthoborate units with NBOs. This weakness the glass structure and decrease both ultrasonic velocity and elastic moduli. The elastic properties were predicted and quantitatively analyzed by taking into account the effect of boron coordination number on the compositional and structural parameters involved in Makishima–Mackenzie's theory, ring deformation model and bond compression model. An excellent agreement between the computed theoretical and experimental elastic moduli, micro-harness and Poisson's ratio was achieved for majority of samples. 相似文献
6.
Li-Xiang Wu Lin-Lin Zhu Wei-Ming Guo Shi-Kuan Sun Wen-Bin Niu Jia-Xiang Xue Jian-Han Zhai Hai-Bin Ma Rui-Lin Lin Hua-Tay Lin Kevin Plucknett Ye-Hong Liao Tong Liu Qi-Sen Ren 《Journal of the European Ceramic Society》2021,41(1):225-232
The joining of liquid-phase sintered SiC (LPS-SiC) ceramics was conducted using spark plasma sintering (SPS), through solid state diffusion bonding, with Ti-metal foil as a joining interlayer. Samples were joined at 1400 °C, under applied pressures of either 10 or 30 MPa, and with different atmospheres (argon, Ar, vs. vacuum). It was demonstrated that the shear strength of the joints increased with an increase in the applied joining pressure. The joining atmosphere also affected on both the microstructure and shear strength of the SiC joints. The composition and microstructure of the interlayer were examined to understand the mechanism. As a result, a SiC-SiC joining with a good mechanical performance could be achieved under an Ar environment, which in turn could provide a cost-effective approach and greatly widen the applications of SiC ceramic components with complex shape. 相似文献
7.
陈奉贤 《计算机工程与科学》2022,44(7):1181-1190
高性能集群的作业调度通常使用作业调度系统来实现,准确填写作业运行时间能在很大程度上提升作业调度效率。现有的研究通常使用机器学习的预测方式,在预测精度和实用性上还存在一定的提升空间。为了进一步提高集群作业运行时间预测的准确率,考虑先对集群作业日志进行聚类,将作业类别信息添加到作业特征中,再使用基于注意力机制的NR-Transformer网络对作业日志数据建模和预测。在数据处理上,根据与预测目标的相关性、特征的完整性和数据的有效性,从历史日志数据集中筛选出7维特征,并按作业运行时间的长度将其划分为多个作业集,再对各作业集分别进行训练和预测。实验结果表明,相比于传统机器学习和BP神经网络,时序神经网络结构有更好的预测性能,其中NR-Transformer在各作业集上都有较好的性能。 相似文献
8.
《Advanced Powder Technology》2022,33(8):103695
Fe(III) ion can strongly inhibit the sulphidation amine flotation of smithsonite. However, its modification mechanism on smithsonite surface is still obscure. In this work, a systematic study of the modification of Fe(III) ion on smithsonite (1 0 1) surface was performed using DFT calculation. The optimal number of H2O ligands for Fe(III) ion hydrates in aqueous conditions was probed, and [Fe(OH)2(H2O)4]+ and [Fe(OH)4]? were identified as the major modification species, then their adsorption and bonding mechanisms were further revealed by analyzing the frontier orbitals, density of state, Mulliken population, and electron density. The calculated adsorption structures were consistent with the former experiment, and we found the O site that bonded to the C atom on smithsonite surface was the most favorable position for [Fe(OH)2(H2O)4]+ and [Fe(OH)4]? adsorptions. Besides, their adsorption mechanisms on smithsonite surface were principally due to the combined effect of FeO bond and hydrogen bonding. Simultaneously, hydrogen bonding greatly enhanced the stability of the adsorption structures. Moreover, the dominant orbital contribution for the bonding of FeO was primarily due to the orbital hybridization between Fe 3d and O 2p orbitals. This work can help in deeper understanding of the depression of Fe(III) ion on the sulphidation amine flotation of smithsonite. 相似文献
9.
10.
《International Journal of Hydrogen Energy》2022,47(36):16121-16131
Ammonia is considered as a promising hydrogen or energy carrier. Ammonia absorption or adsorption is an important aspect for both ammonia removal, storage and separation applications. To these ends, a wide range of solid and liquid sorbents have been investigated. Among these, the deep eutectic solvent (DES) is emerging as a promising class of ammonia absorbers. Herein, we report a novel type of DES, i.e., metal-containing DESs for ammonia absorption. Specifically, the NH3 absorption capacity is enhanced by ca. 18.1–36.9% when a small amount of metal chlorides, such as MgCl2, MnCl2 etc., are added into a DES composed of resorcinol (Res) and ethylene glycol (EG). To our knowledge, the MgCl2/Res/EG (0.1:1:2) DES outperforms most of the reported DESs. The excellent NH3 absorption performances of metal–containing DESs have been attributed to the synergy of Lewis acid–base and hydrogen bonding interactions. Additionally, good reversibility and high NH3/CO2 selectivity are achieved over the MgCl2/Res/EG (0.1:1:2) DES, which enables it to be a potential NH3 absorber for further investigations. 相似文献