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1.
Three N-heteroleptic Pt(II) complexes, [Pt(C^C)(O^O)] [O^O = acetylacetonate, C^C = 1-phenyl-1,2,4-triazol-5-ylidene (1), C^C = 4-phenyl-1,2,4-triazol-5-ylidene (2), C^C = 2-phenylpyrazine (3)] have been investigated with density functional theory (DFT) and time-dependent density functional theory (TDDFT). The radiative decay rate constants of complexes 1–3 have been discussed with the oscillator strength (fn), the strength of spin–orbit coupling (SOC) interaction between the lowest energy triplet excited state (T1) and singlet excited states (Sn), and the energy gaps between E(T1) and E(Sn). To illustrate the nonradiative decay processes, the transition states between triplet metal-centered (3MC) and T1 states have been optimized and were verified with the calculations of vibrational frequencies and intrinsic reaction coordinate (IRC). In addition, the minimum energy crossing points (MECPs) between 3MC and ground states (S0) were optimized. At last, the potential energy curves relevant to the nonradiative decay pathways are simulated. The results show that complex 3 has the biggest photoluminescence quantum yield because the complex 3 has the biggest radiative decay rate constant and the smallest nonradiative decay rate constant in complexes 1–3. 相似文献
2.
This study demonstrates the application of an improved Evolutionary optimization Algorithm (EA), titled Multi-Objective Complex Evolution Global Optimization Method with Principal Component Analysis and Crowding Distance Operator (MOSPD), for the hydropower reservoir operation of the Oroville–Thermalito Complex (OTC) – a crucial head-water resource for the California State Water Project (SWP). In the OTC's water-hydropower joint management study, the nonlinearity of hydropower generation and the reservoir's water elevation–storage relationship are explicitly formulated by polynomial function in order to closely match realistic situations and reduce linearization approximation errors. Comparison among different curve-fitting methods is conducted to understand the impact of the simplification of reservoir topography. In the optimization algorithm development, techniques of crowding distance and principal component analysis are implemented to improve the diversity and convergence of the optimal solutions towards and along the Pareto optimal set in the objective space. A comparative evaluation among the new algorithm MOSPD, the original Multi-Objective Complex Evolution Global Optimization Method (MOCOM), the Multi-Objective Differential Evolution method (MODE), the Multi-Objective Genetic Algorithm (MOGA), the Multi-Objective Simulated Annealing approach (MOSA), and the Multi-Objective Particle Swarm Optimization scheme (MOPSO) is conducted using the benchmark functions. The results show that best the MOSPD algorithm demonstrated the best and most consistent performance when compared with other algorithms on the test problems. The newly developed algorithm (MOSPD) is further applied to the OTC reservoir releasing problem during the snow melting season in 1998 (wet year), 2000 (normal year) and 2001 (dry year), in which the more spreading and converged non-dominated solutions of MOSPD provide decision makers with better operational alternatives for effectively and efficiently managing the OTC reservoirs in response to the different climates, especially drought, which has become more and more severe and frequent in California. 相似文献
3.
针对甲醇液相氧化羰基化法合成碳酸二甲酯(DMC)工艺,开发了新型Cu基络合催化剂(CuB rnLm)。对CuB rnLm催化剂的活性及其稳定性进行了研究。实验结果表明,采用该催化剂,甲醇转化率和DMC选择性较高;元素价态和物质结构分析表明,CuB rnLm催化剂循环使用5次后仍保持较好的稳定性。采用正交设计和中心响应曲面法设计实验,并使用S tatistica软件进行统计分析,寻求出反应的主要影响因素,并得到优化的工艺条件:反应温度100~110℃、反应压力3.0~3.5M Pa、反应时间4~6h、CuB rnLm催化剂质量浓度(以甲醇的体积计)0.15~0.20g/mL。在此工艺条件下,甲醇转化率可达23%以上,DMC的选择性为96%~98%。 相似文献
4.
5.
低温高速离心泵的研制与应用 总被引:2,自引:0,他引:2
阐述了适合于输送低温介质的高速离心泵的水力设计和结构设计方法,结构上采有长,中,短叶片相间的复合叶轮及双密封结构,理论上采用以效率为目标函数的优化水力设计方法,保证了低温高速离心泵具有很好的工人可靠性和优越的性能指标。 相似文献
6.
从测得的竞聚率计算了单体链节在聚[苯乙烯-甲基丙烯酸β(甲基亚硫酰基)乙酯](PSM)中的序列分布。苯乙烯(S)或甲基丙烯酸β(甲基亚硫酰基)乙酯(M)的长序列的概率随着PSM中相应单体含量的增加而增加。对于S和M摩尔分数大致相等的PSM,单体链节的长序列分布函数值相接近。用与此结构相近的PSM合成的稀土金属络合物,其催化活性不佳。在M短序列分布和S长序列分布较高的情况下,络合物的催化活性最好。所得聚丁二烯的微观结构与PSM中单体单元的分布无关。 相似文献
7.
Methylated-β-cyclodextrin (Me-β-CD) was used to complex the photoinitiator, 2,2-dimethoxy-2-phenyl acetophenone (DMPA), yielding a water-soluble host/guest complex. The comparative studies demonstrated that the Me-β-CD complexed DMPA exhibited a high photoreactivity identical to the uncomplexed DMPA, while the CD complex obviously influenced the products of primary photolysis of DMPA and the photopolymerization kinetics due to the steric effect of CD on the subsequent initiation reactions. The photopolymerization rate of acrylamide can be described by the equation: Rp=K[2a]0.62[M]1.37[I]0.5[Me-β-CD]0. The mechanism of polymerization was also discussed. 相似文献
8.
本文应用NOPD技术设计了一种复合多层板,按照四边固定薄板结构的模态振型,对不同的NOPD填充形式,进行声学实验,来评价不同填充形式在降低板类结构声辐射方面的效果,分析了该类板结构声振耦合的关系并验证了NOPD技术对声辐射控制的作用。 相似文献
9.
Anumberoflanthanideternarycomplexescon tainingheterocyclicamineshavebeenreportedsince1960 [1] .Inrecentyearsmuchattentionhasbeenpaidtoquaternarycomplexesoflanthanidesbecauseofin terestingstructure ,coordinationmode ,competitionre actionandproperty[2~ 9] .ESRcane… 相似文献
10.