The Synthesis of Decapyrrylcorannulene And Its Supramolecular Assembly

自从富勒烯（又名巴基球）在1985年被发现后，有关富勒烯分子的超分子化学取得了很大的进展。在众多主体分子之中，具有碗状结构的共轭芳香碗烯分子（Corannulene）由于其与富勒烯分子在几何形状、电子性质上的互补受到了科学家的广泛关注。尽管碗烯分子是一种潜在的捕获富勒烯客体的主体分子，但是碗烯（Corannulene）分子本身与富勒烯分子的络合能力十分有限，因此碗烯分子的功能化修饰就显得非常必要。近年来以Corannulene分子为基本骨架，设计合成Corannulene衍生物作为富勒烯的捕获分子成为了该领域的热点。到目前为止，化学家们所合成的Corannulene衍生物对于富勒烯分子的捕获不...Since the fullerenes (also known as backyballs) were discovered in 1985, the supramolecular chemistry of fullerene molecules has made a great progress. Among many main molecules, the conjugated aromatic inclusions (Corannulene) with a bowl-like structure has attracted the interest of scientists, because of their geometrical and electronic complementary properties with fullerene molecules. Althoug...学位：理学硕士院系专业：化学化工学院_无机化学学号：2052014115150

Flexible decapyrrylcorannulene hosts

球形笼状的富勒烯是上个世纪末最重要的科学发现之一，但对富勒烯的精确几何结构的认识却困难重重，原因是单晶中球形分子的取向往往是无序的，需通过笼外衍生或通过八乙基金属卟啉-富勒烯超分子主客体组装来固定富勒烯的取向，然后利用常用的单晶衍射分析技术来精确表征富勒烯的几何结构。然而许多富勒烯新结构因无法与卟啉主体形成高质量的单晶至今仍无法利用X射线衍射技术进行结构分析，直接制约了对富勒烯形成机理及结构-性能关系的深入认识。功能团簇材料创新研究群体的谢素原、张前炎课题组另辟蹊径地从曲面结构的十氯碗烯C20Cl10出发，合成了十吡咯取代的碗烯分子C20(C4H4N)10。结构分析表明该分子的结构特征是碗烯的碳框架与十个吡咯基团通过单键相连。实验还证明，用甲基去取代吡咯3, 4-位置的氢并不利于富勒烯与碗烯衍生物形成有序的超分子组装体，理论研究进一步诠释了十个吡咯‘手指’的集体贡献比单个碗烯‘手掌’更大的原因。该研究工作是功能团簇材料创新研究群体长期积累，并由校内外十多位研究人员共同努力完成。徐云彦（2014级硕士生）、田寒蕊（2014级博士生）和李姝慧（2016年进站博士后）为该论文共同第一作者。【Abstract】The assembly of spherical fullerenes, or buckyballs, into single crystals for crystallographic identification often suffers from disordered arrangement. Here we show a chiral configuration of decapyrrylcorannulene that has a concave ‘palm’ of corannulene and ten flexible electron-rich pyrryl group ‘fingers’ to mimic the smart molecular ‘hands’ for self-adaptably cradling various buckyballs in a (+)hand-ball-hand(−) mode. As exemplified by crystallographic identification of 15 buckyball structures representing pristine, exohedral, endohedral, dimeric and hetero-derivatization, the pyrryl groups twist with varying dihedral angles to adjust the interaction between decapyrrylcorannulene and fullerene. The self-adaptable electron-rich pyrryl groups, susceptible to methylation, are theoretically revealed to contribute more than the bowl-shaped palm of the corannulene in holding buckyball structures. The generality of the present decapyrrylcorannulene host with flexible pyrryl groups facilitates the visualization of numerous unknown/unsolved fullerenes by crystallography and the assembly of the otherwise close-packed spherical fullerenes into two-dimensional layered structures by intercalation.This research was supported by the National Natural Science Foundation of China (21771152, 21721001, 21827801, 51572231, 51572254, 21571151, 2170010228), the 973 Program of China (2014CB845601 and 2015CB932301), the China Postdoctoral Science Foundation (2016M602067), the National Key Research and Development Program of China (2017YFA0402800), and the Fundamental Research Funds for the Central Uni- versities (20720170028, 20720160084). Q.Y.Z. is particularly grateful to 21771152, 2015CB932301, 20720170028, 20720160084; S.F.Y. is particularly grateful to 51572254 and 2017YFA0402800; S.Y.X. is particularly grateful to 21721001 and 51572231; L.S.Z. is particularly grateful to 21827801; S.L.D. is particularly grateful to 21571151; S.H.L. is particularly grateful to 2170010228 and 2016M602067. 研究工作得到国家自然科学基金（21771152、21721001、21827801、51572231、51572254, 21571151、2170010228）、科技部973计划（2014CB845601、2015CB932301）和重点研发计划（2017YFA0402800）、国家博士后科学基金、中央高校基本科研业务费等的资助

交互式水滴效果模拟

中国计算机学会 中国自动化学会 中国图学学会 中国图象图形学学会 中国系统仿真学

一种高效人造石实体纹理合成技术

中国计算机学会 中国自动化学会 中国图学学会 中国图象图形学学会 中国系统仿真学

Effect of Stock Mulch Conservation Method on Soil Moisture,Soil Temperature and Corn Yield

通过田间试验研究了秸秆覆盖和不同机具播种对土壤水分和土壤温度的影响以及玉米的产量效应。秸秆覆盖在休闲和种植玉米方式下都可增加土壤水分蓄储能力,有利于自然降水和灌溉水的高效利用,单纯靠休闲来保蓄水分在半湿润渠灌区水分蓄储能力较差,采用秸秆覆盖保护耕作法保墒更为有效。大型拖拉机播种玉米比小型拖拉机播种玉米对土壤水分的蓄储能力强,采用小型拖拉机播种的玉米产量增加了5.1%,采用大型拖拉机播种的玉米产量增加了9.1%

AlCl3/ICl催化合成十氯代碗烯(C20Cl10)

卤代碗烯因其碳卤键具有较高的化学反应活性,被认为是碗烯化学研究中一类非常重要的反应中间体.将三氯化铝和一氯化碘进行组合,提出了一种合成十氯代碗烯的新方法.与已报道的十氯代碗烯合成方法相比,该方法不需要在无水无氧的苛刻反应条件下进行,操作简单,而且将产率由文献报道的60%提高到96%.制备得到的十氯代碗烯可以成功转化为十苯硫基碗烯,证实了十氯代碗烯的确可以由新的氯化方法成功合成.该新型氯化方法为合成一些重要的碗烯衍生物提供了便利.国家自然科学基金(21771152);;中央高校基本科研业务费专项(20720170028,20720160084

Impact of Moisture Conservational Tillage in Channel Irrigation Area on Winter Wheat Yield and Physiological Characteristics

采用5种保墒灌溉栽培方式,以传统耕作栽培方式为对照,在小麦灌浆期测定旗叶叶绿素含量、MDA含量、SOD含量、水分利用效率等值。结果表明:不同保墒灌溉栽培方式对冬小麦均有增产作用,平均增产13.46%,其中穗长平均增加7.15%,不孕小穗数平均降低21.78%,结实小穗平均增加11.42%,穗粒数平均增加10.82%,千粒重平均增加11.05%。保墒灌溉栽培方式的冬小麦灌浆期旗叶叶绿素含量降低减缓,MDA含量降低,SOD含量增高,水分利用效率平均提高24.03%。以免耕留茬方式增产幅度最大,水分利用效率最高

Interactive simulation for water drop effects

为了有效地模拟小水团受重力和人为外力的影响而散开为动态水滴的现象,提出一种水滴效果的交互式模拟方法.首先采用精确SPH模型模拟小比例的水滴现象,通过精确地计算压强力及人工速度场校正来保证流体方程求解的精确性、稳定性及收敛性；然后根据流体密度场提出一种基于平均曲率的表面张力模型,能够有效地模拟水滴的表面张力现象；最后基于新一代着色器模型提出一种适用于水滴渲染的光线追踪方法,包括简化的流体密度分布、基于二分法的流体等值表面判断和基于菲涅尔定律的光学特性计算,克服了传统流体渲染独立于摄像机、计算量大等缺点.实验结果表明,文中方法是有效及高效的,可以同时适用于水体现象及小比例水滴现象的模拟.In order to effectively simulate the phenomenon of dynamic water drops with gravity and other external forces, this paper presents an interactive simulation method for water drop effects. Firstly, an accurate SPH model is taken to simulate small-scale water drop phenomenon. The method includes accurate pressure strength calculation and artificial velocity field correction, to ensure the accuracy, stability and convergence of fluid equations. Secondly, a surface tension model is presented based on mean curvature and fluid density field, for efficiently simulating the surface tension of water drops. Finally, a simplified ray-tracing method based on a new shader model is presented, for the water drop rendering. The ray-tracing method includes simplified fluid density distribution function, fluid surface judgment based on dichotomy and Fresnel calculation, for overcoming the problems in the traditional fluid rendering method, with little consideration of cameras and intensive calculations. The results show that the new algorithm is effective and efficient, suitable to the simulation of both water body and small-scale water drops

Effects of Moisture-retaining Irrigation on Yield Composition and Physiological Characters of Winter Wheat in Canal Irrigation Region

以传统耕作栽培方式为对照,研究了5种保墒灌溉栽培方式下冬小麦产量构成的差异,并对冬小麦灌浆期旗叶叶绿素含量、MDA含量、SOD含量、水分利用效率进行了研究。结果显示:不同保墒灌溉栽培方式对冬小麦均有增产作用,平均增产13.46%,穗长平均增加7.15%,不孕小穗数平均降低21.78%,结实小穗平均增加11.42%,穗粒数平均增加10.82%,千粒重平均增加11.05%。保墒灌溉栽培方式的冬小麦灌浆期旗叶叶绿素含量降低减缓,MDA含量降低、SOD含量增高,水分利用效率平均提高24.03%。结果表明,以免耕留茬方式增产幅度最大,水分利用效率最高