人水关系学的学科体系及发展布局

人水关系是人类与自然界关系中最重要的关系之一,也是人类一出现就始终存在且复杂程度不断加深的一类关系。在对人水关系分析总结的基础上,提出了人水关系学的概念和思考,论述了人水关系学的提出背景和重要意义;构建了人水关系学的学科体系框架,阐述了人水关系学的主要内容,包括人水关系学的理论基础、方法论、应用实践;在分析学科发展趋势的基础上,对人水关系学未来全面、系统的研究进行了展望,并从科学研究、学科建设、学术交流与国际合作3个方面对人水关系学的发展进行战略布局。为进一步研究人水关系、丰富人水关系学内容、发展人水关系学学科体系及制定学科发展战略提供参考。     

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.     

园区综合能源服务利益方运营关系和经营战略

作为综合能源服务领域当前最具落地条件的领域,园区综合能源服务已受到工业、学术界越来越多的关注。园区综合能源服务相关利益方之间存在复杂的业务和利益耦合,亟须通过研究梳理利益方运营关系,指导园区综合能源服务的健康有序发展。通过分析园区综合能源服务的能量流、信息流与资金流,得出利益方运营关系。基于此,以电网企业为例,提出了开展园区综合能源服务发展的经营管理战略,即按照“以点带线、以点带面”的市场开拓思路,以示范项目为引领,拓展综合能源服务项目落地。     

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。