Structural study of cubic pyrochlores based on quantum mechanical simulation

In the ideal A₂B₂O₆O′ pyrochlore structure, the x-value of O atom position is a variable parameter. In Bi_1.5ZnNb_1.5−xTa_xO₇ (BZNT) cubic pyrochlores, the x-values alter with the different compositions of Nb/Ta. In this work, a series of initial models for BZNT were established by analyzing X-ray diffraction data. Then three structure modifying methods, including Rietveld refinement, Rietveld refinement with energy and geometry optimization based on quantum mechanics, were employed to obtain the precise models using Materials Studio. Moreover, the reflectivities of BZNT were computed by quantum mechanical simulation based on the refined models. Comparing the simulation results from different modifying models with the experimental results, it is found that Rietveld refinement with energy optimization is the most accurate method for BZNT pyrochlores. According to the simulation results, the different reflectivities correspond well with various x-values of O atom positions in BZNT pyrochlores.     

有粘结预应力在252m地下室顶板中的应用

在总长度 2 5 2m的超长不设缝地下室顶板中 ,采用了预应力、设置后浇带等综合抗裂技术 ,并对有粘结预应力平板的设计理论、施工工艺、锚固体系及超长结构预应力损失控制和抗裂控制作了深入研究。     

用于PET薄膜回收的螺杆设计

根据PET薄膜的特点和高分子熔融态流动理论，分析了挤出回收用螺杆的各段结构，及螺杆参数选择，设计出大长径比、深槽、双排气、高效专用螺杆。     

Effect of vibration condition and inter-particle frictions on the packing of uniform spheres

We present a numerical study of the packing of uniform spheres under three-dimensional vibration using the discrete element method (DEM), focusing on the effects of vibration condition (amplitude and frequency) and inter-particle frictions (sliding and rolling frictions). The results are analysed in terms of packing density, coordination number (CN), radial distribution function (RDF) and pore structure. It is shown that increasing either the vibration amplitude or frequency causes packing density to increase initially to a maximum and then decrease. Both vibration frequency and amplitude should be considered to characterize the effect of vibration process on packing structure. The sliding and rolling frictions between particles can decrease packing density since they dissipate energy, although the effect of rolling friction is less significant. In line with the change of packing density, microstructural properties such as CN, RDF and pore distribution also change: a looser packing often corresponds to smaller CN, less peaked RDF and larger but more widely distributed pores.     

Non-pinched, minimum energy distillation designs

Non-pinched, minimum energy solutions are important class of distillation designs that offer the potential advantage of a better trade-off between capital investment and operating costs. In this paper, two important tasks associated with non-pinched distillation designs are studied. Thus the novel contributions of this work to the literature are

(1) A comprehensive methodology for finding non-pinched minimum energy designs.

(2) Understanding of the reasons for the existence of non-pinched distillation designs.

It is shown that the recent shortest stripping line distance approach of Lucia et al. [Lucia, A., Amale, A. and Taylor, R., 2007, Distillation pinch points and more. Comput Chem Eng, available on-line] is capable of systematically and reliably finding non-pinched, minimum energy distillation designs. In addition, we provide an understanding of the reasons behind the existence of non-pinched designs, which include trajectories that follow unstable branches of a pinch point curve in azeotropic systems, the inherent looping structure of trajectories in hydrocarbon separations, and the presence of ancillary constraints in multi-unit processes like extraction/distillation. Several distillation examples are studied and many numerical results and geometric illustrations are presented that show the shortest stripping line distance methodology is indeed a powerful and systematic tool for computing non-pinched, minimum energy designs and that support the underlying reason we provide for the existence of non-pinched designs.     

Factive Presuppositions, Accommodation and Information Structure

There are three ways to refer to a fact from the complement of afactive verb: (1) Via abstract object anaphoric reference, or, witha full sentential complement that will be interpreted either (2) asa bound presupposition or (3) as triggering a presupposition of afact that will have to be accommodated. Spoken corpus examplesreveal that these three possibilities differ in relation to thetype of information they tend to contribute, and this has twoeffects. First, the information status of the fact and its role inthe discourse seem to affect the preference for one constructionover another in a particular context. Second, presupposed factivecomplements that need to be accommodated tend to be hearer-new andthe focus of the utterance, meaning that information structureseems to contribute to the felicity of accommodation ofpresupposed facts.     

沸石孔结构对1-己烯异构化性能的影响

采用1-己烯为原料,对硅铝比相近、不同孔结构的沸石在脉冲微反装置上进行了评价试验,考察了FCC条件下沸石孔结构对烯烃异构化性能的影响。结果表明,大孔径的Y型沸石具有良好的异构化性能,异构化能力由强到弱的排列顺序为Y>β>ZRP>丝光沸石>镁碱沸石。     

Synthesis, Characterization and Crystal Structure of Quaternary Complex of Gadolinium （Ⅲ）

Ａｎｕｍｂｅｒｏｆｌａｎｔｈａｎｉｄｅｔｅｒｎａｒｙｃｏｍｐｌｅｘｅｓｃｏｎ ｔａｉｎｉｎｇｈｅｔｅｒｏｃｙｃｌｉｃａｍｉｎｅｓｈａｖｅｂｅｅｎｒｅｐｏｒｔｅｄｓｉｎｃｅ1960 [1] .Ｉｎｒｅｃｅｎｔｙｅａｒｓｍｕｃｈａｔｔｅｎｔｉｏｎｈａｓｂｅｅｎｐａｉｄｔｏｑｕａｔｅｒｎａｒｙｃｏｍｐｌｅｘｅｓｏｆｌａｎｔｈａｎｉｄｅｓｂｅｃａｕｓｅｏｆｉｎ ｔｅｒｅｓｔｉｎｇｓｔｒｕｃｔｕｒｅ ,ｃｏｏｒｄｉｎａｔｉｏｎｍｏｄｅ ,ｃｏｍｐｅｔｉｔｉｏｎｒｅ ａｃｔｉｏｎａｎｄｐｒｏｐｅｒｔｙ[2～ 9] .ＥＳＲｃａｎｅ…     

鞍钢现有人造富矿产能及1600万t/a生铁规模的合理炉料结构的探讨

简要介绍了鞍钢现有人造富矿生产能力，分析了鞍钢生产1600万t／a生铁所需要的炉料数量、品种和质量，并提出了解决炉料缺口的方法和措施。     

Model of Primary Austenite Dendrite Structure in Hypoeutectic Cast Iron

Ｉｔｗａｓｒｅｐｏｒｔｅｄ[1] ｔｈａｔｔｈｅｍｉｃｒｏ ｓｔｅｒｅｏｓｔｒｕｃｔｕｒｅｏｆｐｒｉｍａｒｙａｕｓｔｅｎｉｔｅｉｎｃａｓｔｉｒｏｎｃｏｎｓｉｓｔｓｏｆｐｒｉｍａｒｙｓｔｅｍｓａｎｄｓｅｃｏｎｄａｒｙａｒｍｓｔｈａｔ ｇｒｏｗａｃｃｏｒｄｉｎｇｔｏｄｅｎｄｒｉｔｅｃｒｙｓｔａｌｓｂｒａｎｃｈｒｕｌｅ ,ａｎｄｓｏｍｅｏｆｐｒｉｍａｒｙａｕｓｔｅｎｉｔｅｅｖｅｎｈａｖｅｔｈｉｒｄａｒｍｓ .ＭｉｙａｋｅＨｅｔａｌ[2 ]ｐｒｏｐｏｓｅｄａｃｏｎｃｅｐｔｏｆｒｅｇｉｏｎｍｏｄｅｌｂｙｓｔｕｄｙｉｎｇ…