C72,La2@C72几何结构和电子性质的计算研究

采用密度泛涵理论(density functional theory,DFT)中的广义梯度近似(generally gradient approximation,GGA)对富勒烯C72和内掺金属La富勒烯La2@C72三种同分异构体的几何结构和电子结构进行研究.发现在C72的三种同分异构体中,满足独立五边形规则(isolated-pentagon-rule,IPR)的C72(D6d)结构最为稳定;在La2@C72三种同分异构体中,有着两对两两相邻五元环(twofused-pentagon)的La2@C72(#10611)结构最为稳定,而满足IPR的La2@C72(D6d)的结构变成了最不稳定结构.从能级图和态密度图分析得知,笼子稳定性的变化与La原子的原子轨道与C72原子轨道之间的杂化有关.Mulliken电荷分析得知,La2@C72(#10611)的两个La原子共转移了约3个电子给C72,并且,它们几乎分布在整个C笼上,形成的电子结构为La23+@C3-72.净自旋分析得知,La2@C72(#10611)中La原子磁性完全淬灭.     

Plasma-induced spatiotemporal modulation of propagating femtosecond pulses

The dynamics of the femtosecond pulse propagation in a plasma channel is investigated by the pumpprobe longitudinal diffractometry and second harmonic generation frequency-resolved optical gating (SHGFROG) technique. The spatial characteristics, corresponding to the electronic density and the size of the channel, can be observed by the recorded ring pattern, and the spectral and temporal characteristics are recorded by the SHG-FROG traces. The spatiotemporal characteristics will help us to better understand the dynamics of the plasma induced by the femtosecond pulse and the femtosecond pulse propagating in the plasma channel.     

Reaction of layered sodium disilicate SKS-6 with calcium chloride solution as revealed by solid state NMR spectroscopy: exploring the calcium ion extracting mechanism of SKS-6

Solid-state 1H, 29Si NMR and 23Na MQMAS NMR spectroscopy combined with X-ray powder diffraction (XRD) technique was used to study the reaction between layered sodium disilicate SKS-6 and calcium chloride solution with different concentrations. Based on the experimental results the calcium ion extracting mechanism of SKS-6 was demonstrated to be via ion replacement, during which calcium ions replace sodium ions and combine with the non-bridging oxygen in SKS-6 for charge compensation, and simultaneously sodium ions leave the interlayer. This ion-replacement process was greatly influenced by the substitution of sodium ions by protons as well as the calcium ions concentration. Increasing calcium ions concentration favors the replacement of sodium ions by calcium ions, but prevents sodium ions from being substituted by protons.     

辐射成像系统模拟软件NUCRPD的研发与应用

在辐射成像系统的设计研发中,经常需要计算系统的各项物理性能指标。为了提升产品研发的效率,同方威视联合清华大学,基于蒙特卡罗程序包Geant4,研发了国内首套具有自主知识产权的辐射成像系统模拟软件NucRPD(NUCTECH Radiography Performance Design Tools),其能够快速、精确地模拟系统的各项性能指标。该软件对常用的一些辐射成像系统进行了参数化建模,用户通过修改软件界面上的少量参数,就可以快速建立各类辐射成像系统的几何体、源项、物理模型和统计量,然后在服务器上以并行计算方式完成模拟计算,能在较短的时间内模拟出系统的性能指标,并给出直观的图形帮助用户深入理解模拟结果。NucRPD的模拟结果经过了大量的实验验证,其剂量场分布和物理指标等模拟结果和实验结果符合得很好。NucRPD已经应用于同方威视辐射成像系统产品的设计研发,在产品的物理指标优化和辐射防护优化中发挥了重要作用。     

Model-independent determination on <Emphasis Type="Italic">H</Emphasis><Subscript>0</Subscript> using the latest cosmic chronometer data

We perform the updated constraints on the Hubble constant H ₀ by using the model-independent method, Gaussian processes. Utilizing the latest 30 cosmic chronometer measurements, we obtain H ₀ = 67.38 ± 4.72 km s^?1 Mpc^?1, which is consistent with the Planck 2015 and Riess et al. analysis at 1σ confidence level. Different from the results of Busti et al. by only using 19 H(z) measurements, our reconstruction results of H(z) and the derived values of H ₀ are insensitive to the concrete choice of covariance functions of Matérn family.     

不同表面结构特征圆柱导体的太赫兹散射特性

太赫兹频段下导体表面的细微结构、粗糙度等细节将对目标电磁散射行为产生影响。为衡量这一影响程度,以圆柱导体为例研究了太赫兹频段下目标表面不同结构特征的电磁散射现象及其在图像域的表现规律。利用高频电磁计算方法获得了表面分别为理想光滑、带刻痕和周期粗糙的三种圆柱多姿态角、多频点单站散射场;基于转台成像算法重建了小转角下目标的二维图像。从仿真结果可以看出:m量级的细节特征在太赫兹雷达图像上有着显著的表现,表明太赫兹雷达能够获取更加丰富和精细的目标信息,从而为目标探测识别提供新的特征和技术手段。     

Modulation of electroencephalograph activity by manual acupuncture stimulation in healthy subjects:An autoregressive spectral analysis

To investigate whether and how manual acupuncture(MA) modulates brain activities,we design an experiment where acupuncture at acupoint ST36 of the right leg is used to obtain electroencephalograph(EEG) signals in healthy subjects.We adopt the autoregressive(AR) Burg method to estimate the power spectrum of EEG signals and analyze the relative powers in delta(0 Hz-4 Hz),theta(4 Hz-8 Hz),alpha(8 Hz-13 Hz),and beta(13 Hz-30 Hz) bands.Our results show that MA at ST36 can significantly increase the EEG slow wave relative power(delta band) and reduce the fast wave relative powers(alpha and beta bands),while there are no statistical differences in theta band relative power between different acupuncture states.In order to quantify the ratio of slow to fast wave EEG activity,we compute the power ratio index.It is found that the MA can significantly increase the power ratio index,especially in frontal and central lobes.All the results highlight the modulation of brain activities with MA and may provide potential help for the clinical use of acupuncture.The proposed quantitative method of acupuncture signals may be further used to make MA more standardized.     

The effective ionization coefficients and electron drift velocities in gas mixtures of CF3I with N2 and CO2 obtained from Boltzmann equation analysis

The electron swarm parameters including the density-normalized effective ionization coefficients(α-η)/N and the electron drift velocities V e are calculated for a gas mixture of CF3I with N2 and CO2 by solving the Boltzmann equation in the condition of a steady-state Townsend(SST) experiment.The overall density-reduced electric field strength is from 100 Td to 1000 Td(1 Td = 10-17V·cm2),while the CF3I content k in the gas mixture can be varied over the range from 0% to 100%.From the variation of(αη)/N with the CF3I mixture ratio k,the limiting field strength(E/N) lim for each CF3I concentration is derived.It is found that for the mixtures with 70% CF3I,the values of(E/N) lim are essentially the same as that for pure SF 6.Additionally,the global warming potential(GWP) and the liquefaction temperature of the gas mixtures are also taken into account to evaluate the possibility of application in the gas insulation of power equipment.     

快速多极边界元法用于扩散光学断层成像研究

在求解扩散光学断层成像中的正向问题时, 目前普遍采用有限元法, 但是随着实际模型规模的增大, 有限元法的计算量问题日益显著, 而边界元法则由于可以降低计算维度使计算量减少而备受关注. 本文以均匀的高散射介质为模型, 研究了将快速多极边界元法用于扩散光学断层成像的正向问题. 快速多极边界元法利用核函数的多极展开, 将常规边界元法中系数矩阵和迭代矢量的乘积项等价为相应四叉树结构的一次递归, 再结合广义最小残量法进行迭代求解. 将计算结果和蒙特卡罗法的模拟结果进行了比较, 表明利用快速多极边界元法的模拟结果和蒙特卡罗法的结果有很好的一致性. 研究结果验证了快速多极边界元法可以用于扩散光学断层成像, 为其大规模和实时成像带来可观的前景. 关键词： 扩散光学断层成像 边界元法 快速多极边界元法     

不同基体刚性偶氮化合物光致光学各向异性及其唯象模拟

在不同刚性的聚合物基体聚甲基丙烯酸甲酯（PMMA）、聚乙烯咔唑（PVK）和聚苯乙烯（PS）薄膜基体中掺入相同质量分数（均为0．003）的分散红13（DRl3）偶氮染料。以线偏振连续Ar^＋激光（514nm）作为控制光,连续He-Ne激光（632．8nm）作为信号光考察了具有相同厚度的三种样品在相同控制光功率（15mW）下的光致双折射效应。实验发现刚性较大的聚乙烯咔唑基体样品的双折射效应最小,刚性最小的聚苯乙烯基体样品的双折射效应最大。在偶氮生色团光致异构的四能级模型基础上,建立一新的唯象的模型。在模型中引入描述聚合物基体刚性的参量s,通过数值计算描述了不同基体刚性参量s对偶氮生色团光致异构取向的影响。计算结果表明,基体的刚性越大,样品的光致双折射效应越小,定性地解释了实验现象。