Generic mathematical programming formulation and solution for computer-aided molecular design

This short communication presents a generic mathematical programming formulation for computer-aided molecular design (CAMD). A given CAMD problem, based on target properties, is formulated as a mixed integer linear/non-linear program (MILP/MINLP). The mathematical programming model presented here, which is formulated as an MILP/MINLP problem, considers first-order and second-order molecular groups for molecular structure representation and property estimation. It is shown that various CAMD problems can be formulated and solved through this model.     

Electronic structure and absolute band edge position of tetragonal AgInS2 photocatalyst: A hybrid density functional study

Energy bands, effective mass of carriers, absolute band edge positions and optical properties of tetragonal AgInS₂ were calculated using a first-principles approach with the exchange correlation described by B3LYP hybrid functional. The results indicate that tetragonal AgInS₂ has a direct band gap of 1.93 eV, which reproduce well experimental value. Calculated effective masses of electrons and holes are both small which are beneficial to separation and migration of electron and hole pairs. This implies that AgInS₂ has good photocatalytic performance. The calculated optical characteristics indicate that AgInS₂ has a slight anisotropy for both the real and imaginary parts of the dielectric function and exhibits large optical absorption in the visible light region. Furthermore, the calculated band edge positions in (100), (010) and (001) surfaces indicate that tetragonal AgInS₂ is beneficial to the reduction and oxidation of water to hydrogen and oxygen under visible light irradiation.     

寒冷地区某既有办公建筑围护结构优化改造研究

既有公共建筑能耗中,围护结构节能潜力巨大。以兰州某既有办公建筑为例,采用DeST-C软件模拟围护结构不同材料厚度、窗型,得出系列负荷,通过对数据分析、比较,得出如下结论:外墙外保温适宜材料为50mm的挤塑板,最大热负荷节能率为45.66%;屋面适宜保温材料为65mm的挤塑板,最大热负荷节能率为4.25%;外窗各个朝向全部更换玻璃,推荐选用内张膜中空玻璃(双膜),最大热负荷节能率为7.36%;单独更换南向外窗材料,推荐选用真空镀膜复合中空玻璃,最大热负荷节能率为1.78%。     

以 提高实践能力为目标的数据结构课程教学改革探索

This paper analyzes the problems existing in the teaching of data structure course, and puts forward the reform from the as- pects of strengthening basic programming, visualized explanation of abstract theory, combination of C++, Java programming, ratio- nal use of online platform, and stratification of exercises, aiming at improving students' practical ability, learning interest and self- confidence.     

社交网络中基于网络结构支撑模型的谣言传播研究

结合结构支撑理论，探究节点网络结构支持力的一些性质，提出了社交网络结构中的全网支持力和被支持力的总量一致性，并进一步提出计算节点支持力的方法。谣言作为特殊信息，在支持力不同节点之间的传播特性有所不同，借鉴随机游走模型中的PageRank计算方法，对不同节点支持力的谣言传播以及传播后的辟谣状况进行了仿真模拟，结果表明支持力不同的节点对于谣言传播和辟谣影响明显。     

B超扫描仪支架五联动滑块机构模具设计

结合B超扫描仪支架塑件的形状特点，通过合理地选择塑件的分型面，简化了塑件的整体结构设计及脱模机构设计。针对塑件上脱模需要的复杂性，设计了一种五滑块联动机构先实施内壁5个倒扣及内壁凹形部位内壁的脱模；而后通过2个斜导柱滑块机构来实施外壁的脱模及侧端的侧孔抽芯脱模，塑件最后由推管顶出来实施最终的完全脱模。配合于脱模机构的动作需要，模架选用三板式模架，模架第一次打开设置用于驱动五滑块联动机构的抽芯动作，第二次打开设置用于驱动外壁及侧端的斜导柱驱动侧滑块机构的抽芯动作。五滑块联动机构设计中，通过一个中央T形槽驱动块，驱动中间过渡滑块，从而通过燕尾槽联结来带动5个成型滑块做内收式抽芯运动，巧妙地解决了塑件上局部区域内设置多个抽芯机构设计空间不够的问题，保证了塑件的自动化注塑生产的可靠实现。     

Top illuminated organic photodetectors with dielectric/metal/dielectric transparent anode

The top illuminated organic photodetectors (OPDs) with a Dielectric/Metal/Dielectric (DMD) transparent anode are fabricated. The transparent electrode is composed of molybdenum trioxide (MoO₃)/silver (Ag)/MoO₃ layers and zinc oxide (ZnO)/aluminum (Al) is used for bottom cathode. The optimized DMD electrode has an optical transmittance of 85.7% at the wavelength of 546 nm and sheet resistance of ∼6 Ω/sq. The fabricated OPDs exhibit a high detectivity and wide range linearity.     

不同晶相结构ZrO2负载铜基催化剂用于二乙醇胺脱氢反应

通过制备不同晶相结构〔单斜相(m-ZrO_2)、四方相(t-ZrO_2)和无定型(a-ZrO_2)〕ZrO_2载体,再通过沉积沉淀法制得Cu/m-ZrO_2、Cu/t-ZrO_2和Cu/a-ZrO_2催化剂,分别用于催化二乙醇胺脱氢合成亚氨基二乙酸反应。采用XRD、氮气物理吸附脱附、XPS、H_2-TPR、CO_2-TPD对催化剂的结构进行了表征。结果表明,Cu/m-ZrO_2催化剂界面更加有利于Cu~+/Cu~0稳定存在,具有更多的碱性位点,且抗氧化性较好。在二乙醇胺脱氢反应中,Cu/m-ZrO_2催化剂性能最好,反应时间为2.5 h,亚氨基二乙酸收率为97.64%。