Comparative studies on the mechanism of uridine phosphorolysis

We have used quantum mechanical method to study the transition states(TSs) of uridine phosphorolysis reaction. Comparing the four different reaction pathways and the five transition states obtained, we conclude that enzymatic uridine phosphorolysis takes place mainly according to acid-catalyzed SN2 mechanism. The proposed reaction pathway is consistent with many experimental results.     

采用MSDI严格角动量投影46Ti、48Cr形变HF谱

采用修正的表面δ相互作用(MSDI),以球形壳模型单粒子态作基矢,对fp壳层区偶偶核⁴⁶Ti、⁴⁸Cr进行形变Hartree–Fock(HF)计算,并用形变HF单粒子态构造Slater行列式波函数,即形变HF内禀态,然后对其实施严格角动量投影程序,得到比较合理的结果.     

高功率微波高斯馈源口面场分析

 用波导本征模展开方法对用于高功率微波发射系统的方角锥高斯馈源口面场进行分析，提出结合馈源远场辐射特性和避免高功率击穿折衷选定相应的高斯模注腰半径，进而确定多个波导模幅值，从而为运用模匹配或耦合波理论设计高斯馈源提供依据。     

Martin Boundaries of Elliptic Skew Products, Semismall Perturbations, and Fundamental Solutions of Parabolic Equations

We consider positive solutions of elliptic partial differential equations on non-compact domains of Riemannian manifolds. We explicitly determine Martin boundaries and Martin kernels for a class of elliptic equations in skew product form by exploiting and developing perturbation theory for elliptic equations and short/long-time estimates for fundamental solutions of parabolic equations.     

闪烁体荧光传输特性对ETOF探测器性能的影响

为了对BESⅢ端盖飞行时间探测器(ETOF)的测试结果给出合理的解释, 采用Monte Carlo模拟软件包Geant4, 对该探测器测量高能带电粒子的性能进行模拟研究. 详细探讨了当粒子击中ETOF模块不同位置时, 其闪烁体荧光传输特性与探测器模块输出信号之间的关联, 以及PMT输出信号甄别阈值的选取对闪烁探测器本征时间分辨的影响, 并寻找可能的改善时间分辨的方法. 为进一步提高ETOF的性能提供参考.     

聚丙烯酸长链酯的Huggins常数与其分子量的依赖性关系

聚丙烯酸高碳醇酯(PBA)及聚丙烯酸十八醇酯(POA)是具有长烷基侧链的梳状聚合物,在溶剂苯中的Huggins常数(k′)随其分子量(M)的变化而变化.在PBA-苯体系中发现,当M低于某一临界分子量(MLC)时,k′随分子量的降低显著增大;当M大于某临界分子量(MHC)时,k′随分子量的升高而增大;当M在MLC～MHC时,k′基本上保持不变.而在POA-苯体系中发现,当M低于某一临界分子量(MC)时,k′随分子量的降低显著增大;当M大于该临界分子量(MC)时,k′在0.33～0.43变化.文中同时给出了精确算法用来计算PBA-苯体系及POA-苯体系中PBA及POA的特性粘度.当k′＞0.758时,用稀释外推法计算;当0.758＞k′＞0.426时,用一点法公式[η]=ηsp/C(√)ηr计算;当0.426＞k′＞0.334时,用另一一点法公式[η]=(√)2(ηsp-lnηr)/C计算.     

Hg1-xCdxTe/Cd1-zZnzTe的X射线反射率及半峰全宽的动力学研究

X射线衍射摇摆曲线的计算机模拟是一种获得材料晶体质量参量的有效方法，其中材料本征摇摆曲线的计算是计算机模拟的基础。用X射线动力学理论计算了Hg1-xCdxTe和Cd1-zZnzTe本征反射率曲线，并研究了组分、膜厚分别对本征反射率和半峰全宽的影响。结果表明Hg1-xCdxTe和Cd1-zZnzTe的本征反射率和半峰全宽与材料组分和厚度有明显的依赖关系，且该依赖关系取决于X射线在材料中的散射和吸收的相对强弱。薄膜的厚度也是直接影响本征摇摆曲线峰形、半峰全宽和反射率的重要因素，当薄膜厚度小于穿透深度时，表征本征反射率曲线的各个参量均与薄膜厚度有直接的关系。对于(333)衍射面，碲镉汞材料厚度大于7μm后，本征反射率和半峰全宽将不再发生明显变化。     

Charge density effects in salt‐free polyelectrolyte solution rheology

Solution rheology of 2‐vinyl pyridine and N‐methyl‐2‐vinyl pyridinium chloride random copolymers in ethylene glycol was studied over wide ranges of concentration and effective charge. The fraction of quaternized monomers α and the fraction of monomers bearing an effective charge f of these copolymers were measured using counterion titration and dielectric spectroscopy, respectively. Ethylene glycol is a good solvent for neutral poly(2‐vinyl pyridine), with very few ionic impurities. The viscosity η and relaxation time τ of dilute and semidilute unentangled solutions exhibit the scaling with concentration and effective charge expected by the Dobrynin model. Reduced viscosity data are independent of concentration in dilute solution, giving an intrinsic viscosity that depends on effective charge, and the experimental data obey the Fuoss law in the semidilute unentangled regime. Scaling concentration with the overlap concentration (c/c*) reduces these data to common curves, and c* ～ f ^?12/7 as predicted by the Dobrynin model, where f is the fraction of monomers bearing an effective charge. While the overlap concentration depends strongly on effective charge until counterion condensation occurs, the entanglement concentration c_e is surprisingly insensitive to effective charge, indicating that entanglement effects are not understood using the Dobrynin model. The terminal modulus G = η/τ depends only on the number density of chains G = ckT/N for c* < c < c_e, and G ～ c^3/2 for c > c_e independent of the effective charge. © 2006 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 44: 2001–2013, 2006     

The elimination of fast variables in complex chemical reactions. III. Mesoscopic level (irreducible case)

The master equation for a complex chemical reaction cannot always be reduced to a simpler master equation, even if there are fast and slow individual reaction steps. Nevertheless the elimination of intermediates can be carried out with the help of the-expansion. This is illustrated with a well-known complex reaction: the dissociation of N₂O₅. It is shown that the intrinsic fluctuations in the N₂O₅ decay are larger than those implied by the master equation suggested by the macroscopic rate law.     

Pr0.15TbxDy0.85-xFe2 内禀磁致伸缩的测量

对稀土金属间Laves相赝二元化合物进行X射线衍射分析。其(440)峰出现劈裂，由(440)峰劈裂的程度可以确定内禀磁致伸缩的大小。本文采用X射线衍射的方法对Pr0．15TbxDy0．85-xFe2系列粉末样品的(440)峰步进扫描，并对扫描结果进行拟合，对拟合得到的两组双线峰之间的间距计算得到内禀磁致伸缩λ111,拟合曲线与实验点符合很好，结果表明Pr0．15TbxDy0．85-xFe2的内禀磁致伸缩随Tb含量的增加而增加，并且用0．15的Pr替代Dy后，在x=0．3时，Pr0．15TbxDy0．85-xFe2的内禀磁致伸缩λ111比Tb0.27Dy0.73Fe2的内禀磁致伸缩λ1ll大。