FOF-18结构与性能的量子化学研究

用B3LYP法,在6-31G基组水平上优化了FOF-18的几何构型,得其稳定的几何构型;在振动分析的基础上求得体系的振动频率、IR谱;采用Monte-Carlo方法预估了密度;设计等键等电子反应计算了生成焓;运用Kamlet公式预测爆速、爆压和爆热;将计算性能与CL-20的性能作比较。结果表明,FOF-18整个分子呈N字形,且存在7个强吸收峰,密度2.06g/cm3、生成焓501.03kJ/mol、爆速9411.82m/s、爆压42440.76MPa、爆热6637.46kJ/kg,该化合物的性能与CL-20接近。     

实数编码量子共生演算法及其在云任务调度中的应用

针对共生演算法收敛慢和易陷入局部最优的问题,结合量子遗传算法理论,提出一种实数编码的量子共生演算法(real-coded quantum symbiotic organisms search,RQSOS)。首先依据三角模糊数提出差异度概念,并依此构造一个以自变量向量的分量和一对概率幅为等位基因的三倍染色体,使一条染色体携带更多信息并增强解的多样性;然后提出一种基于阿基米德螺旋线的探索学习模式,加强对解空间的探索精度;最后使用共生演算法更新差异度值并依据差异度值对种群进行学习和变异操作,促使整个种群快速向最优方向进化且减小了陷入局部最优的概率。利用数值优化问题和云任务调度问题对算法进行验证,仿真结果表明,RQSOS算法在收敛速度和寻优能力上均有明显提升,是一种可行有效的算法。     

短纤维直径对橡胶复合材料性能的影响

制备了 3种具有不同直径、相同长径比及其分布的涤纶短纤维增强氯丁橡胶基复合材料。对屈服强度及伸长率、断裂强度及伸长率以及撕裂强度等力学性能的研究发现 :在相同长径比及其分布情况下 ,与传统混合法则不同的是屈服强度和伸长率不相等 ,也不是只取决于短纤维的直径 ,而是受直径和长度的共同作用 ;在相同的纤维体积分数时 ,复合材料的断裂强度基本相同 ,而断裂形变和撕裂强度随纤维直径的减小而增大     

Design of new catalysts for ecological high-quality transportation fuels by combinatorial computational chemistry and tight-binding quantum chemical molecular dynamics approaches

Recently, we introduced a concept of combinatorial chemistry to computational chemistry and proposed a new method called “combinatorial computational chemistry”, which enables us to perform a theoretical high-throughput screening of catalysts. In the present paper, we reviewed our recent application of our combinatorial computational chemistry approach to the design of new catalysts for high-quality transportation fuels. By using our combinatorial computational chemistry techniques, we succeeded to predict new catalysts for methanol synthesis and Fischer–Tropsch synthesis. Moreover, we have succeeded in the development of chemical reaction dynamics simulator based on our original tight-binding quantum chemical molecular dynamics method. This program realizes more than 5000 times acceleration compared to the regular first-principles molecular dynamics method. Electronic- and atomic-level information on the catalytic reaction dynamics at reaction temperatures significantly contributes the catalyst design and development. Hence, we also summarized our recent applications of the above quantum chemical molecular dynamics method to the clarification of the methanol synthesis dynamics in this review.     

提高液态烃中丙烯收率的技术

简要介绍了国内外增产丙烯的工艺技术，如SCC，MGG，MOI等，并针对特定装置提出了如何采用提高吸收压力，降低吸收温度，改善补充吸收油质量等措施增加液态烃中丙烯收率，以满足市场对丙烯的需求。     

Increasing productivity and protein content using early-maturing rices and efficient nitrogen management

Germplasm with shorter duration than that of the currently grown varieties is being generated to maximize productivity of irrigated rice. However, short-duration varieties often produce yields lower than the medium- and long-duration varieties. Experiments were conducted during the 1980–82 dry and wet seasons to increase productivity through the use of very early-maturing rices and the improved management of nitrogen (N) fertilizers.Results over three years showed that IR58 and IR9729-67-3 (growth duration 100 ± 5 days) yield as well as or higher than IR36 although earlier maturing. They generally had a higher productivity (kg ha^–1 day^–1) than IR36 (110 ± 5 days).Three years' data suggest that the improved timing of broadcast applications of urea in split doses increased grain yield comparable with the basal incorporation of slow-release sulfur-coated urea (SCU) or deep point-placement of urea supergranules (USG).Results on elite breeding lines showed that the early-maturing IR9729-67-3 produced higher protein yield ha^–1 than longer duration varieties such as IR8 and IR42 in the dry season. Furthermore, contrary to earlier results, single basal incorporation of slow-release SCU increased the protein yield of rice by 53 kg ha^–1 and deep point-placement of USG by 43 kg ha^–1 over split application of prilled urea.     

Synthesis of cyano-polycarbosilane and investigation of its pyrolysis process

Polycarbonsilane (PCS) is an important precursor of silicon carbide (SiC) fibers and ceramics. The ceramic yield of PCS is relatively low, about 60 %, which may bring some deficiencies in its applications. In this work, a novel precursor cyano-polycarbosilane (PCSCN) is synthesized by hydrosilylation reaction between PCS and acrylonitrile using a rhodium-containing catalyst, although acrylonitrile is generally not easy for hydrosilylation. After introducing tiny amounts of cyano (-C≡N) groups into the PCS molecules, the ceramic yield of PCSCN can increase largely to over 80 %. The ceramization mechanism of PCSCN is investigated by FTIR, TG, XPS, ESR, NMR, Raman and XRD analyses. It is found that some crosslinking structures in PCSCN are formed between SiH bonds and CN groups from about 200 ℃, which can be responsible for the high ceramic yield. The existence of a little more N, O and free C elements in the pyrolysis products may inhibit the growth of crystalline β-SiC. Moreover, the PCSCN precursor can also be melt-spun into continuous fibers by tailoring its molecular weight and softening point. The oxidized PCSCN fiber with relatively low oxygen content can be pyrolyzed without melting, and the final SiC fiber with an oxygen content as low as 8.5 % is obtained.     

多编组协同任务分配模型及DLS-QGA 算法求解

为解决多智能体编组协同任务分配问题, 定义任务、智能体编组和相关的分配过程变量, 建立以最高任务执行效率为目标的数学模型. 在问题模型中设计考虑资源损耗的编组资源能力更新机制, 提出用于求解该模型的动态列表规划和量子遗传算法的混合任务分配算法, 使用动态列表规划选择处理的任务, 利用量子遗传算法为选定任务分配最合适编组. 最后通过算例表明, 所提出的方法在解决时序逻辑任务分配时能够得到更优更稳定的方案.

     

提高轻苯产率和降低洗油消耗的措施

通过对粗苯装置设备的改造和优化操作,既解决了设备能力与生产负荷不匹配的问题,又提高了轻苯收率和降低了洗油消耗。