Computational studies on the radiative and nonradiative processes of luminescent N-heteroleptic platinum(II) complexes

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 (f_n), the strength of spin–orbit coupling (SOC) interaction between the lowest energy triplet excited state (T₁) and singlet excited states (S_n), and the energy gaps between E(T₁) and E(S_n). 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.     

Improving the multi-objective evolutionary optimization algorithm for hydropower reservoir operations in the California Oroville–Thermalito complex

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.     

Cu基络合物催化甲醇液相氧化羰化反应

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%。     

Poly(vinyl pyrrolidone)—C70 complexes in aqueous solutions

Aqueous solutions of poly(vinyl pyrrolidone)-fullerene complexes (PVP-C₇₀) have been studied using static and dynamic light scattering methods. Two diffusive processes were detected. The slow diffusion was interpreted as dynamics of large intermolecular PVP-C₇₀ complexes while the fast diffusion was associated with the presence of individual PVP molecules in solution. It was also shown that the molecular weights and dimensions of PVP-C₇₀ complexes are smaller than for PVP-C₆₀ by a factor of 2.5-3. In aqueous solutions of PVP-C₇₀ complex the depolarization and dissymmetry of scattered light were observed in contrast to PVP-C₆₀ solutions. It reveals the existence of anisotropic structures in PVP-C₇₀ solutions. Intermolecular interactions within PVP-C₇₀ complexes are weak and a hydrodynamic field can destroy complexes.     

Measurement Method of the Thickness Uniformity for Polymer Films

Several methods for investigating the thickness uniformity of polymer thin films are presented as well their measurement principles.A comparison of these experimental methods is given.The cylindrical lightwave feflection method is found to can obtain the thickness distribution along a certain direction.It is simple and suitable method to evaluate the film thickness uniformity.     

Ca掺杂钨镁酸铅陶瓷材料的制备及其介电性能

研究了Ca掺杂钨镁酸铅(PMW)陶瓷材料的合成、结构、烧结以及介电性能。结果发现：在Ca^2 摩尔分数小于15％时，能形成单相的PCMW钙铁矿相，结构由原来的斜方相向立方相转变。用二步合成法制备的样品容易致密烧结，气孔率比一步法制备的样品小。Ca的加入降低了材料的介电损耗，在频率为1MHz时，介质损耗达到了10^-4。当Ca^2 摩尔分数大于10％时，材料的Curie峰宽化显著，介电常数温度系数降低。     

低温高速离心泵的研制与应用

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。     

聚合物载体－稀土金属络合物的研究 ⅩⅢ．聚［苯乙烯－甲基丙烯酸β（甲基亚硫酰基）乙酯］的结构与其稀土金属络合物催化丁二烯聚合的活性

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。     

台北凹陷小草湖次凹油气成藏特点及有利区带

吐哈盆地小草湖次凹发育多套烃源岩，油源条件好，油气资源丰富，油气勘探潜力巨大，中侏罗统发育三套储盖组合，凹陷内油气藏类型主要为侏罗系三间房组，七克台组的构造－岩性复合型和侏罗系西山窑组的深盆气藏，燕山运动末期是小草湖次凹一次重要的成藏期，古构造，古构造背景和构造－岩性复合型圈闭发育是小草湖次凹成藏主控因素，根据小草湖次凹成藏主控因素评价和优选有利区带，勘探工作取得了良好效果。     

Discrete singular convolution and its application to the analysis of plates with internal supports. Part 2: Applications

Part 2 of this series of two papers presents the applications of the discrete singular convolution (DSC) algorithm. The main purpose of this paper is to explore the utility, test the accuracy and examine the convergence of the proposed approach for the vibration analysis of rectangular plates with internal supports. Both partial internal line supports and complex internal supports are considered for 21 square plates of various combinations of edge support conditions. The effects of different size, shape and topology of the internal supports and different boundary conditions on the vibration response of plates are investigated. The partial internal line supports may vary from a central point support to a full range of cross or diagonal line supports. Several closed‐loop supports, such as ring, square and rhombus, and their combinations are studied for complex internal supports. Convergence and comparison studies are carried out to establish the correctness and accuracy of the DSC algorithm. The DSC results are compared with those in the available literature obtained by using other methods. Numerical results indicate that the DSC algorithm exhibits controllable accuracy for plate analysis and shows excellent flexibility in handling complex geometries, boundary conditions and support conditions. Copyright © 2002 John Wiley & Sons, Ltd.