科技资讯
2016  NO.23SCIENCE & TECHNOLOGY INFORMATION 科技报告导读175 科技资讯 SCIENCE & TECHNOLOGY INFORMATION 噪声率。开发了MC Tuning软件框来管理模拟参数，通过xml文件和txt文件对不同的参数进行分组管理。根据大亚湾物理分析的特点，设计了新的软件框架，确定了数据模型的定义，并设计、实现了满足分析需求的事例缓存机制。
关键词：大亚湾 计算 存储 网络 软件框架 刻度 模拟
2013 Annual Report of the Physics Analysis Platform
Wang Meng 1 Li Weidong 2 He Miao 2 Qi Fazhi 2 Shi Jingyan 2
(1.Shandong University; 2.Institute of High Energy Physics, Chinese Academy of Sciences)
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Abstract : In 2013, the Daya Bay experiment is taking data stably. The physics analysis platform aims at improving the ability of computing and data storage according to accumulated data volume, detector calibration, event reconstruction, MC tuning,and analysis efficiency. The computing resources and hard disks have been increased. A computing resource monitoring system and a computing environment management system were developed. A 574TB Lustre data storage system was established. According t
o the Daya Bay network and computing environment, an onsite network support platform was designed and implemented. The data buffer module as well as the monitor system was deployed at both onsite and IHEP for better data transfer. For the offline software, a calibration algorithm was developed using cosmic muon events to get the time latency between different detectors.The layer noise rate and module noise rate of the resistive plate chambers were obtained with the forced trigger events. A MC Tuning software framework was developed to manage simulation parameters. A new lightweight analysis framework was proposed and the data model was defined as well as the event buffer mechanism.
Key Words : Daya bay; Computing; Storage; Network; Software framework; Calibration; Simulation
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“金属配合物激发态的基础与应用研究”
年度报告
支志明1 程刚2 陈勇3
(1.香港大学深圳研究院；2.吉林大学；3.中国科学院理化技术研究所)
摘 要：(1)应用量子理论，在Marcus理论基础之上，研究了蓝磷光体系三芳基Pt配合物的发光性质，并提出了量子效率优化方案。扭曲结构D-A分子具有局域和电荷转移杂化态HLCT性质，在理论上形成单三线态激子时也有可能突破量子自旋统计，即单线态激子的形成比例会超过25%，同时材料本身也有较高的光致发光效率，因而在电致发光器件方面可能会有很好的性能。(2)设计合成了一系列含有配位碳原子的四齿配体，并进一步合成了基于这些刚性配体的铂（II）配合物，通过稳态光谱和超快光谱对铂（II）配合物的光物理性质进行了深入研究，利用密度泛函理论对配合物的基态和激发态性质进行了理论分析，总结了电荷跃迁位置和类型变化的控制因素，探索了这些强磷光材料在光电器件中的应用。(3)在强磷光发射和长激发态寿命的金（III）和钯（II）配合物及其在光催化太阳能转换、能量上转换、双光子吸收和磷光OLED中的应用等方面取得了阶段性进展。
(4)在廉价金属（锌、铜和钨）配合物荧光/磷光材料的设计合成及光电应用、不含金属的有机小分子磷光发射方面取得突破性进展，观察到了有机分子的电致磷光。(5)以三核吡唑基d10金属（CuI，AgI，AuI）配位单元为主要研究对象，通过合成和配体设计对三核单元间的聚集态结构进行调节，实现了对其聚集体的光物理过程的调控。（6）利用晶态光功能配位超分子聚集体的协同作用、异相反应和动态孔性，进行了研磨致发光变、异相催化和染料降解、选择性发光传感等应用研究。对
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科技资讯2016  NO.23
SCIENCE & TECHNOLOGY INFORMATION 科技报告导读176科技资讯 SCIENCE & TECHNOLOGY INFORMATION 于非晶相光功能配位超分子聚集体这类软物质材料，主要探索了其在纳米结构和生物体系中的抗癌活性等方面的应用研究。
(7)将动态共价键引入到超分子聚集体的合成中，通过次级组分自组装的技术，成功制备了两类新型的咪唑配位超分子聚集体，首次实现了次级组分自组装合成，为合成新的光功能配位超分子聚集体提供了新思路。(8)设计和合成了16个光敏剂和催化剂。系统研究了这些化合物光的吸收、电子的激发和电荷传递过程。在电子给体存在时，对3组分光催化制氢体系的产氢活性进行了研究。此外，对光催化化学转换研究和转换机制研究也取得了新的研究结果。(9)发现了具有低三线态能级的蓝光磷光主体材料，为新型磷光主体材料的设计提供了新的思路；提出了“Hot exciton”机理及杂化局域-电荷转移（HLCT）态材料，有可能成为低成本高效率的新一代材料。
关键词：金属配合物 理论计算 高效率 长激发态寿命 有机发光器件 配位超分子聚集体 磷光 光催化
Annual Report of "Excited States of Metal Complexes:
Basic Research and Applications"
Zhi Zhiming 1 Cheng Gang 2 Chen Yong 3
(1.Shenzhen Research Institute,University of Hong Kong; 2.Jilin University; 3.Technical Institute of Physics and Chemistry,Chinese
Academy of Sciences)
Abstract : （1）Combining Marcus theory with tight binding DFT, a new high efficient luminescent material was designed based on the detailed exploration of excited state and radiation constant of a serials of Pt complex. A twisting donor–acceptor TPA-NZP exhibits fluorescent emission through a hybridized local and HLCT. (2)Designed and synthesized a series of rigid Pt(II)complexes with tetradentate ligands. Through a combination of ultra-fast spectroscopic characterizations and theoretical calculations, we investigated detailedly the photophysical properties of these metal complexes, summarized the basic rules for tuning of the excited-state properties of metal complexes, and explored their applications in optoelectronic materials. (3)Made progress in the application of strongly luminescent Au(III) and Pd(II) complexes with long-lived excited states on photophysics,photochemistry, and OLEDs. (4)designed and synthesized inexpensive metal complexes (Zn, Cu, W complexes) and organic molecules for photocatalysis and OLEDs. (5)Taking trinuclear d10 metal pyrazolates as structural units, the regulation of photophysical process of these aggregates were realized by adjusting the structure of these trinuclear aggregates. (6) Utilizing the inherent properties of
synergistic interactions, heterogeneous reactions, dynamic porosity in crystalline aggregates, the application of mechanochromism, heterogeneous catalysis, dye degradation and selective luminescence sensor were achieved. (7)Introducing dynamic covalent bond into the synthesis of coordination supramolecular aggregates, two kinds of imidazolate coordination supramolecular aggregates were prepared through subcomponent self-assembly. (8) Designed and prepared 16 metal complexes as photosensitizers and catalysts, systematically investigated their UV absorption, electron excitation and transfer processes. Investigated the photocatalytic hydrogen production activities of theses complexes in the presence of a sacrificial electron donor in a three component photocatalytic system. (9) Designed and synthesized low-triplet-energy host materials for blue phosphor, and provided a new idea for the design of host materials. Proposed the concept of "hot exciton " and HLCT matrials, which present a kind of new low-cost and high-efficiency fluorescence materials. Developed a type of interface technology by sol-gel methods that significantly improved the lifetime of the device.
Key Words : Metal complexes; Theoretical calculation; High efficiency; Long-lived excited states; Organic light-emitting devices; Coordination supramolecular aggregates; Phosphorescence; Photocatalysis
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