Sc3C2@C80与[12]CPP纳米环之间非共价相互作用的理论研究

金属富勒烯嵌套于纳米环内形成主客体系, 二者产生的主客体作用可诱导内部金属团簇的取向, 影响分子的电子结构等性质. 本文基于密度泛函理论(DFT)计算, 对碳纳米环[12]CPP(CPP=环苯撑, 主体分子)与金属富勒烯Sc₃C₂@C₈₀(客体分子)形成的主客体配合物的结构和性质进行了研究. 计算结果表明, 在最稳定构型中, [12]CPP呈现椭圆形, Sc₃C₂@C₈₀与[12]CPP的质心不再重合. Sc₃C₂@C₈₀在[12]CPP内旋转对构型总体能量影响仅为13.51 kJ/mol. [12]CPP向Sc₃C₂@C₈₀转移了0.03 e, 主客体分子之间存在弱相互作用. 对二者相互作用的分析结果表明, 色散作用在弱相互作用中占主导地位.     

可见光促进合成三氟甲基取代的四氢呋喃和四氢吡喃（英文）

利用相对廉价易得、操控简便的三氟甲基磺酰氯为三氟甲基自由基前体,在可见光催化下通过非活化烯烃的自由基1,2-烷氧基-三氟甲基化反应实现了一系列三氟甲基化的四氢呋喃和四氢吡喃化合物的高效合成.     

Uncoupled achromatic condition of a dog-leg system with the presence of RF cavities

To merge the beam from either of the two injectors to the main linac, a dog-leg system will be employed in the second Medium Energy Beam Transport （MEBT2） line of the China ADS driving accelerator. The achromatic condition has to be guaranteed to avoid beam center excursion against energy jitter. RF cavities were found to be indispensable to control the bunch length growth in the dog-leg system of MEBT2. The full uncoupling between transverse and longitudinal plane is desired to minimize the growth of projected rms emittances. The uncoupled achromatic condition of this dogleg system with the presence of RF bunching cavities will be deduced using the transfer matrices method. It is found that, to fulfill the uncoupling condition, the distance between the bunching cavities is uniquely determined by the maximum energy gain of the RF cavities. The theoretical analysis is verified by the simulation code TraceWin. The space charge effect on the uncoupled achromatic condition and the beam emittance growth will Mso be discussed.     

Uncoupled achromatic condition of a dog-leg system with the presence of RF cavities

To merge the beam from either of the two injectors to the main linac, a dog-leg system will be employed in the second Medium Energy Beam Transport(MEBT2) line of the China ADS driving accelerator. The achromatic condition has to be guaranteed to avoid beam center excursion against energy jitter. RF cavities were found to be indispensable to control the bunch length growth in the dog-leg system of MEBT2. The full uncoupling between transverse and longitudinal plane is desired to minimize the growth of projected rms emittances. The uncoupled achromatic condition of this dogleg system with the presence of RF bunching cavities will be deduced using the transfer matrices method. It is found that, to fulfill the uncoupling condition, the distance between the bunching cavities is uniquely determined by the maximum energy gain of the RF cavities. The theoretical analysis is verified by the simulation code TraceWin. The space charge effect on the uncoupled achromatic condition and the beam emittance growth will also be discussed.     

Measurement of S-Wave Scattering Length between ~6Li and ~(88)Sr Atoms Using Interspecies Thermalization in an Optical Dipole Trap

We report the creation of the first mixture of ~6 Li and ~(88) Sr atoms in an optical dipole trap. Using this mixture,a measurement of the interspecies thermalization process is carried out and the previously unknown interspecies s-wave scattering length between ~6 Li and ~(88) Sr atoms is extracted to be |~(a6) Li-~(88) Sr| =(380_(-100)~(+160))a_0 with a_0 being the Bohr radius from the rate of interspecies thermalization.     

Longitudinal instability caused by long drifts in the C-ADS injector-Ⅰ

The period length is usually much larger than the cavity effective length in a low energy superconducting linac.The long drifts between cavities will not only decrease the acceptance of the linac, but also lead to possible instability. The linac will be more sensitive to mismatch and other perturbations. From the longitudinal motion equation, the function which describes the parametric resonance is deduced and the relation between the instability region and the cavity filling factor is discussed. It indicates that if the zero current phase advance per period is kept below 90°, instability driven by parametric resonance will never occur. The space charge effect will enhance the instability, so that a stricter limitation on the phase advance per cell is required. From the numerical simulation results for two different schemes of Injector-Ⅰ of the C-ADS driver linac, one can find that even with just three cells in the unstable region, significant emittance growth can be observed. Further investigations show that it is apt to produce halo particles under resonance, and the machine becomes more sensitive to errors and mismatches. Therefore, it is important to keep all cells in the stable region throughout the linac of very high beam power to minimize beam losses.     

高激子利用率的蓝光荧光材料及其激发态性质

制备了具有高激子利用率的A-π-D-π-A结构的蓝光荧光材料CzPAF-CP,并通过紫外-可见吸收光谱和荧光光谱以及理论计算等方法对化合物的光物理性质及激发态性质进行了研究。该化合物表现出显著的溶剂化效应,溶剂化红移高达116 nm。根据Lippert-Mataga关系以及瞬态光谱测试证明CzPAF-CP具有局域电荷转移杂化态,这一点从理论计算结果也可以得到证明。由于CzPAF-CP具有扭曲A-π-D-π-A结构,在水含量高达90%的水和四氢呋喃混合溶液中荧光没有被猝灭,具有聚集诱导发光性质。以CzPAF-CP为发光材料制备的OLED器件发射蓝光,其电致发光光谱最大发射峰在452 nm,半峰宽54 nm,色坐标为（0.150,0.117）。最大外量子效率达到6.3%,激子利用率达到71.6%,超出25%的上限,这是由于CzPAF-CP局域电荷转移杂化态导致高能级单线态和三线态激子发生反系间窜越导致的。