惯性约束聚变靶丸玻璃微观结构的分子动力学模拟北大核心CSCD

使用分子动力学方法模拟惯性约束聚变(ICF)玻璃微球靶丸材料的碱金属硼硅酸盐玻璃,研究了不同SiO2与B2O3和不同Na2O与B2O3物质的量比的微观结构,包括键长、键角、配位数以及空穴的分布情况。通过模拟发现,在不同组分的碱金属硼硅酸盐玻璃中,硅原子的网络体结构相对稳定,硼原子的结构会随着成分的变化发生明显变化。同时,针对实际的ICF实验中对玻璃微球充入惰性气体氩的问题,模拟发现,当SiO2与B2O3物质的量比为40.5,Na2O与B2O3物质的量比为17.4,8.5,4.2时,玻璃中存在有较多的供氩扩散的空穴。     

XPS and Raman studies of electron irradiated sodium silicate glass

The microstructure modifications of sodium silicate glass induced by 1.2-MeV electron irradiation are studied by x-ray photoelectron spectroscopy and Raman spectroscopy. Depth profile analyses are also performed on the irradiated glass at 109 Gy. A sodium-depleted layer with a thickness of a few tens of nanometers and the corresponding increase of network polymerization on the top surface are observed after electron bombardment, while the polymerization in the subsurface region has a negligible variation with the irradiation dose. Moreover, the formation of molecular oxygen after electron irradiation is evidenced, which is mainly aggregated in the first two-micron-thick irradiated glass surface. These modifications are correlated to the network relaxation process as a consequence of the diffusion and desorption of sodium species during electron irradiation.     

不同尺度的蛋白质在纯石墨烯及氧化石墨烯表面的吸附比较

Using all-atom molecular dynamics (MD) simulations, we have investigated the adsorption stability and conformation change of different proteins on the surface of pristine graphene (PG) and graphene oxide (GO). We find that: (i) with the cooperation of the electrostatic interactions between proteins and oxygen-containing groups, GO shows better adsorption stability than PG; (ii) the peptide loses its secondary structure on both PG and GO surface, and the a-helix structure of the protein fragment is partially broken on PG surface, but is well preserved on GO surface, while the secondary structure of globular protein has no distinct change on both PG and GO surface. In general, GO presents better biocompatibility than PG. Our results are of significant importance to understand the interactions between proteins and PG/GO and the applications of PG/GO in biotechnology and biomedicine.     

丙烯腈双自由基终止过程态密度变化的研究

本文采用密度泛函理论对丙烯腈单体自由基(CH3)2(CN)C-CH2-(CN)CH两种终止反应过程中各原子态密度变化进行研究.用B3LYP/6-31G(d)基组对反应物、偶合中间体、过渡态和产物的结构进行优化,计算了各物种的红外频率和各原子的态密度.研究结果表明,偶合中间体a和歧化产物P的化学稳定性较好,丙烯腈单体自由基R和过渡态TS的化学稳定性比较差;各驻点物种的HOMO、LUMO轨道基本是相同原子贡献,且C、N原子贡献程度基本在95%左右;丙烯腈单体自由基R、过渡态TS的HOMO、LUMO相对比较独立,与前线轨道附近的其他能级（HOMO-2、HOMO-1、LUMO+1、LUMO+2）的能量差比较大.     

生物节律因子的调光计算

针对光生物效应重要性及复杂性问题,提出一种生物节律因子的调光计算方法。给定三通道LED工作在额定条件下的光谱分布就能够实现任意比例的混合光源的照度、相关色温、节律因子的便捷计算。实验选用三种色温白光LED组成三通道光源,基于脉冲宽度调制（PWM）原理进行三通道分时调光。在某一照明测试空间距离下,先测得单通道独立工作时的光谱分布,并通过调光计算方法得到三通道在任意比例下混合光源的理论照度、相关色温、节律因子;再测得三通道光源在不同混合比例下的实际照度、相关色温与节律因子。然后将理论与实际计算所得的照度、相关色温、节律因子进行比较,并分析误差。实验结果表明,照度、相关色温、节律因子的多条拟合直线与调光计算式所描述直线的斜率差异分别在6%、2%、3%以下,截距差异分别在2%、5%、3%以下。用显著性差异检验来检验实际节律因子与理论计算所得节律因子的正态分布特性,结果显示并无明显差异,表明在给定各LED光源光谱分布的情况下,调光计算方法不用通过测量混合光源光谱分布,便能快速有效地计算出混合光源照度、相关色温、节律因子。     

四通道球面弯晶成像系统设计及实验研究

基于动态X射线荧光成像技术对高集光效率、单色化成像诊断设备的需求,提出了一种四通道球面弯晶成像系统设计。采用“圆锥体”空间排布方式,解决了多个通道耦合问题。通过调整弯晶姿态,实现了像点的合理分布。针对4.51 keV能点,采用Ge(400)球面弯晶作为成像元件,给出了四通道弯晶成像系统的光学初始结构参数。在实验中利用Ti靶X射线光管,对单个通道进行了网格背光成像,获得的二维图像放大倍数为7.8倍,空间分辨率达到15 μm,初步验证了系统的成像性能。四通道弯晶成像系统与分幅相机结合,能有效解决动态X射线荧光成像技术信号弱、图像信噪比低的技术难点。

     

Study of neutron activation yields in spallation reaction of 400 MeV/u carbon on a thick lead target

The spallation-neutron yield was studied experimentally by bombarding a thick lead target with 400 MeV/u carbon beam. The data were obtained with the activation analysis method using foils of Au, Mn, Al, Fe and In. The yields of produced isotopes were deduced by analyzing the measured γ spectra of the irradiated foils. According to the isotopes yields, the spatial and energy distributions of the neutron field were discussed. The experimental results were compared with Monte Carlo simulations performed by the GEANT4+FLUKA code.     

盐酸普鲁卡因及其环糊精包结物的光谱研究

本文通过盐酸普鲁卡因的紫外光谱,确定了盐酸普鲁卡因两种型体（分子型体和离子型体）存在时的ｐＨ值,并研究了这两种型体加入β－环糊精、ＨＰ－β－环糊精和Ｍｅｔｈｙｌ－β－环糊精前后荧光强度的变化。     

ZnO半导体电导型X射线探测器件研究

本文制备了基于ZnO纳米线阵列和ZnO薄膜的Ag-ZnO-Ag电导型X射线探测器件,研究了它们对X射线的响应特性.薄膜器件在100 V偏置时的响应度达到0.12μC/Gy,纳米线阵列器件在50 V偏压下的响应度达到0.17μC/Gy.器件工作机理研究表明,器件的响应过程与表面氧吸附与解吸附效应有关,氧气吸附与解吸附过程使得X射线辐照下的载流子寿命大幅度增加,从而使得器件对X射线具有较高的响应度.本文研究结果表明ZnO薄膜和纳米线阵列器件在X射线剂量测量领域具有应用前景.