卤代对苝醌类光敏剂光敏活性影响的量子化学研究

以一种新型的醌类光敏剂—菌生素 (HMB)为模型化合物 ,利用量子化学从头算HF/ 6 31G和含时密度泛函TD B3LYP/ 6 31G方法计算研究了卤代作用对醌类光敏剂分子性质和光敏活性的影响 .结果发现 ,卤代作用降低了HMB母体的HOMO和LUMO能级 (EHOMO和ELUMO)及其差值△E ,随卤族元素从上到下 ,EHOMO和ELUMO呈增大趋势 ,而△E呈减小趋势 ,使得分子激发光谱有不同程度的红移 ,在增加PQP三重态量子产率的同时降低了分子最低三重激发态的能量 ,两种作用相互抵消 ,使得卤代物的 1O2 量子产率与母体相似 ;增加了分子的绝热电子亲合势 ,使分子产生O2 -的能力下降 ;卤原子的引入 ,降低了HMB母体分子内氢键的强度 ,同时使顺式构型的分子内质子传递势垒增大 ,而使反式构型势垒减小 .     

Purification of the recombinant hepatitis B virus core antigen (rHBcAg) produced in the yeast Saccharomyces cerevisiae and comparative observation of its particles by transmission electron microscopy (TEM) and atomic force microscopy (AFM)

Hepatitis B virus core antigen (HBcAg) gene (C gene) was expressed in Saccharomyces cerevisiae and the products (rHBcAg or core particles) were purified from a crude lysate of the yeast by three steps: Sephrose CL-4B chromatography, Sucrose step-gradient ultracentrifugation and CsCl-isopycnic ultracentrifugation. It has been observed that HBcAg was synthesized in yeast cells as a particle consisting of polypeptides with a molecular weight of 21.5 kDa (p21.5). Results of ELISA test and density analysis of CsCl-isopycnic ultracentrifugation indicated that the purified products (rHBcAg particles) with HBcAg antigenicity mainly located at the densities of 1.27 and 1.40 g ml(-1), respectively. Observation and analysis of the purified rHBcAg products by TEM indicated that rHBcAg peptides could mainly self-assemble into two size classes of core particles. The larger particles were approximately 30.1 nm and the smaller were approximately 21.5 nm in mean diameter. Further observation and analysis of the same rHBcAg (core) particles by AFM also indicated that rHBcAg (core) particles were similar to the native HBcAg (core) particles from infected human hepatocytes and mainly composed of two size classes of partides core. The larger particles were approximately 31.3 nm and the smaller were approximately 22.5 nm in mean diameter which was similar to the results obtained by TEM. All results from both TEM and AFM suggested that core particles (capsids) produced in S. cerevisiae possessed dimorphism.     

Adiabatic population transfer in effective three-level systems driven by laser beams

The population transfer in effective three-state systems driven by laser beams has been studied based on the theory of Lewis－Riesenfeld Hermitian invariants in the full- and partial-adiabatic approximations. A strict formulation of adiabatic conditions is given, and a new adiabatic condition for inducing a complete population transfer is found.     

Magnetic properties of mixed Ising system with random field

A spin-1/2 and spin-3/2 mixed Ising system in a random field is studied by the use of effective-field theory with correlations. The phase diagrams and thermal behaviours of magnetizations are investigated numerically for the honeycomb lattice (z=3) and square lattice (z=4) respectively. The tricritical behaviours for both honeycomb and square lattices, as well as the reentrant behaviour for the square lattice are found.     

Ab Initio Comparative Study of Zincblende and Wurtzite ZnO

By employing the first-principles pseudopotential plane-wave method, the physical properties of zincblende ZnO are investigated in comparison with those of the common wurtzite structure. Zincblende ZnO is predicted to be a direct gap semiconductor. Compared to the wurtzite structure, the zincblende ZnO is characterized by smaller bandgap and pressure coefficient, larger electron effective mass, increasing static dielectric constants and more covalent bonding. Furthermore, the optical properties including dielectric function and energy loss function of zincblende ZnO were obtained and analysed with some features. These aspects reveal promising applications of zincblende ZnO in optoelectronic devices.     

Longitudinal-transverse separations of deep-inelastic structure functions at low Q2 for hydrogen and deuterium

We report on a study of the longitudinal to transverse cross section ratio, R=sigmaL/sigmaT, at low values of x and Q2, as determined from inclusive inelastic electron-hydrogen and electron-deuterium scattering data from Jefferson Laboratory Hall C spanning the four-momentum transfer range 0.06相似文献   

低能C36团簇在金刚石(100)晶面沉积时的影响因素

"使用Brenner-LJ拟合势描述了金刚石与C36团簇原子间的相互作用,并用分子动力学模拟的方法研究单个C36(D6h)在金刚石(100)晶面的沉积机制．通过仿真实验分析了C36团簇的入射能量、入射点位置、入射姿势、入射角度等因素对其成核初期化学吸附过程以及沉积后其稳定性的影响．研究发现：由于C36入射点位置及入射姿势的不同,其在金刚石(100)晶面沉积时的沉积阈值最小值为20 eV,最大值为60 eV;在入射角不超过60o斜射时,由于水平运动分量的存在,C36可能翻滚及平滑至成键能量较小的区域后再成键     

纳构件加工后的力学特性

"采用分子动力学模拟的方法,运用镶嵌原子模型,研究了经过刻划后的单晶铜纳构件在不同拉伸速度条件下的力学行为. 通过原子位图、缺陷原子透视图、径向分布函数及应力-应变关系研究加工后纳构件在拉伸负载作用下的变化特性,并与理想单晶铜纳构件进行对比分析．模拟结果表明,加工后的纳构件的屈服强度较理想纳构件的屈服强度有明显下降,屈服强度随着刻槽深度的增加而下降,而且屈服强度对刻槽方向和拉伸速度敏感;纳结构在拉伸负载作用下,其应力应变关系出现了双峰形式,即工作硬化现象,二次屈服后表现为Z字形逐波下降形式．刻划深度、刻划     

高能X射线聚焦组合透镜的理论研究

X射线聚焦组合透镜是一种利用折射效应对X射线辐射聚焦的新型元件。针对X射线波段的特性,综合考虑折射和吸收效应得出组合透镜的衍射屏函数,并利用衍射理论推导出X射线组合透镜的设计理论。利用统计学理论中一阶、二阶原点矩表征像面处的光学性能,使设计更简洁。该理论方法可方便地推广到双凹折射单元情况。通过数值计算分析了像向处强度分布的二阶中心矩以及焦点处辐射强度随组合透镜结构参最的变化关系,给出了一种铝基X射线组合透镜的结构参量设计结果。对于设计的组合透镜结构参量,计算了当X射线辐射能量分别为0．93 keV．9．89 keV和29．78 keV时,X射线辐射经过组合透镜后的焦点强度分布。     

电偏转扫描法测量高电荷态ECR源发射度

成功地研制了一套适合于低能离子束流发射度测量的电偏转扫描探测器.对该探测器的原理和结构作了较详细的描述,并给出该探测器对兰州近代物理研究所高电荷态ECR源LECR3引出离子束流发射度的测量结果.典型结果为:在引出高压为15.97kV,引出束流为190μA时,O⁴⁺水平发射度(x方向)为137πmm·mrad,垂直发射度(y方向)为120πmm·mrad(包括90%束流).最后,对测量结果作了一些分析和讨论.