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81.
The glycerol region geometry of modeled saturated monoacid triglycerides was altered by bond rotations and minor angle distortions
to convert theoretical α-forms into bent β′- and β-forms. Direct α to β conversion involves lateral disruption of fatty chain
packing to generate side-chain character typical of the β-form. Such disruption, which could contribute to fat bloom, allows
additional molecular movement and shifts in molecular mechanics energy (MME) that may approximate thermal changes observed
by differential scanning calorimetry during α to β transformations. Energy calculations at 100 points throughout each transformation
identified plausible conversion routes. A two-stage conversion, α to either of two stereospecific β′-forms bent at glycerol
followed by subsequent conversion to β, showed less chain movement and more favorable MME than direct α to β conversion. The
preferred path, based on energy profiles of each conversion, involves a β′-D form and rotation of carbonyl to α-carbon bonds
in chain #2 and a side chain (chain #3). 相似文献
82.
M. Takeuchi S. Ueno E. Flöter K. Sato 《Journal of the American Oil Chemists' Society》2002,79(7):627-632
The binary phase behavior of SOS (1,3-distearoyl-2-oleoyl-sn-glycerol) and SLS (1,3-distearoyl-2-linoleoyl-sn-glycerol) was examined by using DSC and conventional and synchrotron radiation X-ray diffraction. The solid-solution phases
were observed in the metastable α and γ forms in all concentration ranges. Results indicated that the miscible γ form did
not transform to the β′ form when the mixtures were subjected to simple cooling from a high-temperature liquid to a low-temperature
solid phase. However, and α-melt-mediated transformation into β′ and β2 resulted in the formation of immiscible phases in concentration ranges of SLS below 30%. By contrast, at SLS concentration
ranges above 30%, the α-melt-mediated transformation caused crystallization of only the γ form, and β′ and β2 crystals did not appear. These results show that the specific interactions between SOS and SLS are operative in the phase
behavior of the mixture states of SOS and SLS. 相似文献
83.
84.
作为一门新兴的交叉学科,材料化学工程科学内涵的进一步凝练和方法论的建立显得十分重要和迫切。介观尺度下界面流体的研究对于材料化学工程具有重要意义,材料化学工程的科学内涵在于通过认识介观尺度下界面处流体行为来"认知"材料,以期建立材料结构、性能(应用)与制备(生产)三者之间的关系。其中,弄清介观尺度下复杂作用和复杂结构对界面流体行为的影响,是"认知"材料的关键。分子模拟技术作为单因素遴选介观尺度各影响因素的有效手段,在实际应用中存在两大难点:如何同时获得界面流体反应和传递两个方面的信息;如何实现分子层面认识在材料应用层面的转化。基于此,初步讨论了材料化学工程研究方法的发展趋势。 相似文献
85.
采用低温聚合法研制聚合度为2500的高分子质量的PVC树脂。通过对300L釜的聚合温度、引发剂、分散体系等因素的研究,确定了最佳工艺参数:聚合温度为(38.0 0.2)℃、引发剂Trigonox99的用量为0.18%、分散剂E的用量为0.08%,在此条件下聚合反应较稳定,放热均匀,能制备出颗粒形态规整、粒径大小稳定、增塑剂吸收量高、“鱼眼”数少、老化白度达到70%以上、初期热稳定性及塑化性能较好的聚合度控制在2350~2550范围的树脂。 相似文献
86.
氧和氮在炭分子筛上的吸附与扩散 总被引:1,自引:0,他引:1
用重量法研究了氧、氮在两种空分用炭分子筛上的吸附与扩散。结果表明,氧和氮在炭分子筛中的扩散是活化扩散,该过程可用双孔模型进行描述。求得了氧、氮的扩散系数。 相似文献
87.
It is suggested that some relaxation processes observed in crystalline polyethylene are consequences of the diffusive motion of a particular defect called a point dislocation or twist dispiration loop along the polyethylene stems in lamellar crystals. The motion of the defect, characterized by a diffusion coefficient and a mobility, is described by solutions of the Smoluchowski diffusion equation with boundary conditions that constrain the defect to move along routes that produce experimentally observable results. The fact that passage of the defect causes both a 180° rotation of the chain and moves an extra CH2 group in the direction of the chain axis is important to the interpretation of the data according to this model. The diffusion coefficient for a defect is estimated to be around 2 × 10?9 cm2 s?1 at 70°C. This value is shown to be reasonable both from the viewpoint of detailed computer modelling of defect motion and contemporary ideas about scaling. 相似文献
88.
89.
Hyun Ju Lim Sung Jun Lee Han Gon Choi Jung Ae Kim Chul Soon Yong Sung Soo Han Seok Kyun Noh Jinho Jang Won Seok Lyoo 《应用聚合物科学杂志》2007,106(5):3268-3272
High‐molecular‐weight atactic poly(vinyl alcohol) (a‐PVA) gels loaded with (R,S)‐2‐(3‐benzoylphenyl)propionic acid (ketoprofen) were prepared from 5, 6, 7, and 8 g/dL solutions of a‐PVA with a number‐average degree of polymerization of 4000 in an ethylene glycol/water mixture with an aging method to identify the effect of the initial polymer concentration on the swelling behavior, morphology, and thermal properties of a‐PVA gels. Then, the release behavior of ketoprofen from a‐PVA gels was investigated. As the polymer concentration decreased, the ability for network formation decreased, and the degree of swelling of the a‐PVA gels increased. In addition, the enthalpy increased with an increase in the a‐PVA concentration, but the melting temperatures of the gels prepared at different initial polymer concentrations were the same; this indicated that tighter gel networks would be formed by a higher polymer chain density. © 2007 Wiley Periodicals, Inc. J Appl Polym Sci 2007 相似文献
90.
To model the molten globule structure of -lactalbumin, moleculardynamics (MD) simulations were carried out for the protein inexplicit water at high temperature. In these simulations, long-rangeCoulomb interactions were evaluated explicitly with an originalmethod (particleparticle and particlecell: PPPC)to avoid artifacts caused by the cut-off. The MD simulationswere started from two initial conditions to verify that similarresults would be obtained. From the last 150 ps trajectoriesof the two MD simulations, two partially unfolded average structureswere obtained. These structures had the following common structuralfeatures which are characteristic of the molten globule state.The radii of gyration for these conformations were 7.4 and 9.6%larger than that of the native state. These values were almostthe same as the experimental value (9.6%) observed recentlyby small-angle X-ray scattering (Kataoka,M., Kuwajima,K., Tokunaga,F.and Goto,Y., 1997, Protein Sci., 6, 422430). Furthermore,aromatic residues of clusters I and II in these structures werefar apart from each other except for Try103Trp104. Thisresult is in good agreement with NMR experimental results forthe acid-denatured molten globule state (Alexandrescu et al.,1992, 1993); that is, NOE signals between the aromatic residueswere not observed, except for that of Try103Trp104 inthe molten globule state. Other structural features of thesemodels for the molten globule state are discussed with referenceto native state structures. 相似文献