Exploring the methods on improving CH4 delivery performance to surpass the Advanced Research Project Ageney-Energy target

CH_4 storage associated with adsorbed natural gas(ANG) technology is an issue attracting great concern.Following the Advanced Research Project Agency-Energy(ARPA-E) targeted deliverable capacity of 315 cm~3·cm~(-3)(STP), hundreds of thousands of materials have been experimentally or theoretically evaluated,while the best results still show a 35% gap from the target. Moreover, recent theoretical research reveals that the target is beyond the possibility that real materials can be designed. To get rid of the awkward situation, we make attempts on investigating the CH_4 delivery performance under other operation conditions. Methods of raising the discharge temperature(to infinite high) or elevating the storage pressure(to 25 MPa) have been proved to show limited effectiveness. In this work, it is found that the ARPA-E target can be achieved by using a decreasing storage temperature strategy. By taking 280 Co RE(computation-ready, experimental) COFs(covalent organic frameworks) as ANG materials, when reduce the storage temperature to 190.6 K, the highest deliverable capacity can reach 392 cm~3·cm~(-3)(STP), and16.1% Co RE COFs can surpass the target. The target is also achievable when storage at 220 K. Structure performance relationships study shows strong correlation between deliverable capacity and void fraction. Hence, 120 hypothetical COFs are generated to ascertain the optimum void fraction. In addition,the performance of 2 D-COFs can be greatly enhanced by increasing the interlayer spacings, e.g. CH_4 deliverable capacity(storage at 190.6 K) of ATFG-COF can be improved from 239 to 411 cm~3·cm~(-3)(STP) when interlayer spacing is enlarged to 1.65 nm.     

Design and Synthesis of a Novel PLK1 Inhibitor Scaffold Using a Hybridized 3D-QSAR Model

Polo-like kinase 1 (PLK1) plays an important role in cell cycle progression and proliferation in cancer cells. PLK1 also contributes to anticancer drug resistance and is a valuable target in anticancer therapeutics. To identify additional effective PLK1 inhibitors, we performed QSAR studies of two series of known PLK1 inhibitors and proposed a new structure based on a hybridized 3D-QSAR model. Given the hybridized 3D-QSAR models, we designed and synthesized 4-benzyloxy-1-(2-arylaminopyridin-4-yl)-1H-pyrazole-3-carboxamides, and we inspected its inhibitory activities to identify novel PLK1 inhibitors with decent potency and selectivity.     

Johnson-Cook dynamic constitutive relationship for TC 16 titanium alloy

The true stress--strain curves of TC16 alloy with a wide range of strain rates were investigated under uniaxial quasi-static tension and uniaxial dynamic compression with the lnstron 8032 test machine and the split Hopkinson bar respectively. The results indicate that the true stress increases with increasing strain rate, while decreases with increasing temperature. Under the 105 s^-1 high strain rate and temperature higher than 673 K, the true stress would even be less than that under quasi-static condition. A new method incorporating TCl6＇s stress strain curve developing item was proposed to determine the coefficients in J-C model easily and to avoid the estimation of the adiabatic temperature rising. The Johnson-Cook dynamic constitutive relationship for TC16 was obtained for the first time. Good agreement was obtained between the model prediction and the experimental stress--strain curves for TC16 under both quasi-static and dynamic loadings.     

TEM and DFT investigation of CVD TiN/κ-Al2O3 multilayer coatings

This paper investigates the interfacial structure in hot-wall CVD TiN/κ-Al₂O₃ multilayer coatings using both HREM and DFT modeling. Two multilayers with different thicknesses of the TiN layers (50 and 600 nm) separating the κ-Al₂O₃ layers are analyzed. The general microstructure of the two multilayers is relatively similar. The TiN layer in the thicker TiN/κ-Al₂O₃ coating is thick enough to be several TiN grains high. This means that epitaxial columns, which are often found in the thinner TiN/κ-Al₂O₃ coatings, are not present. However, the orientation relationships at the TiN/κ-Al₂O₃ interfaces are the same in both multilayers. The HREM investigations show that κ-Al₂O₃ (001) planes can grow directly on flat (111) TiN faces, without any other phases or detectable amounts of impurities, such as sulphur, present. Where the TiN layers are more curved, γ-Al₂O₃ can be grown, at least partly stabilized by the cube-on-cube orientation relationship between γ-Al₂O₃ and the underlying TiN. The DFT calculations show very similar adsorption strengths for an O monolayer positioned on Ti-terminated TiC(111) and TiN(111) surfaces, with preferred adsorption in the fcc site. O adsorption on N-terminated TiN(111) is much weaker, with preferred adsorption in the top site. Calculated elastic-energy contributions yield a higher stability for κ-Al₂O₃ on TiN(111) than on TiC(111) and a higher stability for κ-Al₂O₃ than for α-Al₂O₃ on both TiC and TiN. This indicates that the observed higher stability of κ-Al₂O₃ on TiC(111) than on TiN(111) is not due to the lattice mismatch, while the preferred epitaxial growth of κ-Al₂O₃ over α-Al₂O₃ can be partly attributed to the mismatch.     

Interfacial energy and match of cold pressure welded Ag/Ni and Al/Cu

The technology of cold pressure welding was adopted to achieve the bonding of Al/Cu(limited soluble and forming compounds),Ag/Ni(hardly mutual soluble),and the relative state of interface was tested by HREM.The results indicate that stable interface is always corresponding to the low interfacial energy value;the stable interface is not coherent but partly-coherent because of the twisting of grain boundary caused by pressure,meanwhile existing dislocation.Namely,the interfacial match and other states under the condition of cold pressure welding are different from the situation that under the condition of thermal action.Moreover,theoretical analyses and calculation on the base of thermodynamics,crystallogeny ,solid physics etc,were discussed.     

Grain-size effects in the quasi-static fracture resistance of a thermally embrittled RPV steel (quenched and tempered microstructures)

The elastic-plastic fracture toughness and crack extension behavior under the quasi-static loading regimen of several thermally embrittled conditions of a nuclear reactor pressure vessel (RPV) steel were assessed on the basis of microstructural parameters. It was discovered that the bainite packet size is the fracture properties controlling parameter of single-phase quenched and tempered microstructures. Results were found in close agreement to those obtained in a parallel study with dual-phase annealed microstructures derived from the same low alloy steel. Similarly, it was concluded that a Hall-Petch type relationship correlates J-fracture mechanics criteria to the grain size.     

Ti-Al基合金中的Hall-Petch关系及影响因素分析

研究了全层片状组织Ti-Al基合金的室温拉伸性能与品团尺寸的关系。Ti-Al基合金的室温拉伸屈服强度和断裂强度与晶团尺寸成Hall-Petch关系。当合金中添加替代元素Cr和Nb时，其Hall-Petch斜率不变；而添加间隙元素C和B时，其Hall-Petch斜率增加。Ti-Al基合金的室温延伸率与晶团尺寸不满足Hall-Petch关系。     

TiAl 合金中的γ→α析出转变行为

研究了Ti-48Al和Ti-48Al—0．8B合金中的γ→α析出转变，分析了α析出相的生长形态、晶体学特征、生长动力学及α／γ相界面结构。结果显示α相从γ相中析出有两种方式：一种是从γ晶粒内沿{111}，晶面以片状形貌析出，且α相与γ基体保持共格位向关系；另一种则是在γ晶界上通过不连续析出转变，以不规则的块状形貌析出，并向着晶界一侧与之无位向关系的γ晶粒内生长。添加0．8％(摩尔分数)B能显著降低γ晶粒内片状α析出相的形核率，并抑制α相生长。HREM分析表明：片状α相是在γ相的堆垛层错上形核，并通过“台阶-凸起-扭折”机制生长；α／γ相界面上复杂层错的存在及台阶形核率低是片状α相沿厚度方向生长缓慢的主要原因。     

适用于扩展有限元裂缝计算的钢筋与混凝土粘结滑移关系

以定量分析钢筋与混凝土粘结滑移关系为目标,利用RCXFEHohai-P扩展有限元程序,计算采用不同粘结滑移公式时钢筋混凝土简支梁的最大裂缝宽度。结果表明,计算所得最大裂缝宽度各不相同,且都与《混凝土结构设计规范》(GB 50010—2010)所列最大裂缝宽度公式计算值存在差别。为此,基于GA-BP神经遗传网络,以规范最大裂缝宽度公式计算值为预测目标,反演得到适用于扩展有限元裂缝计算的粘结滑移公式,算例表明该公式能满足扩展有限元裂缝宽度计算要求。研究成果对提高扩展有限元裂缝分析的准确性具有一定的参考价值。     

Investigating dependencies in software requirements for change propagation analysis

ContextThe dependencies between individual requirements have an important influence on software engineering activities e.g., project planning, architecture design, and change impact analysis. Although dozens of requirement dependency types were suggested in the literature from different points of interest, there still lacks an evaluation of the applicability of these dependency types in requirements engineering.ObjectiveUnderstanding the effect of these requirement dependencies to software engineering activities is useful but not trivial. In this study, we aimed to first investigate whether the existing dependency types are useful in practise, in particular for change propagation analysis, and then suggest improvements for dependency classification and definition.MethodWe conducted a case study that evaluated the usefulness and applicability of two well-known generic dependency models covering 25 dependency types. The case study was conducted in a real-world industry project with three participants who offered different perspectives.ResultsOur initial evaluation found that there exist a number of overlapping and/or ambiguous dependency types among the current models; five dependency types are particularly useful in change propagation analysis; and practitioners with different backgrounds possess various viewpoints on change propagation. To improve the state-of-the-art, a new dependency model is proposed to tackle the problems identified from the case study and the related literature. The new model classifies dependencies into intrinsic and additional dependencies on the top level, and suggests nine dependency types with precise definitions as its initial set.ConclusionsOur case study provides insights into requirement dependencies and their effects on change propagation analysis for both research and practise. The resulting new dependency model needs further evaluation and improvement.