Isospin effects of the Skyrme potential and the momentum dependent interaction at intermediate energy heavy ion collisions

We improve the isospin dependent quantum molecular dynamical model by including isospin effects in the Skyrme potential and the momentum dependent interaction to obtain an isospin dependent Skyrme potential and an isospin dependent momentum interaction. We investigate the isospin effects of Skyrme potential and momentum dependent interaction on the isospin fractionation ratio and the dynamical mechanism in intermediate energy heavy ion collisions. It is found that the isospin dependent Skyrme potential and the isospin dependent momentum interaction produce some important isospin effects in the isospin fractionation ratio.     

连续时间马尔可夫决策过程的折扣模型

本文考虑的是转移速率族任意且费用率函数可能无界的连续时间马尔可夫决策过程的折扣模型．放弃了传统的要求相应于每个策略的　Ｑ　－过程唯一等条件,而首次考虑相应每个策略的　Ｑ　－过程不一定唯一,　转移速率族也不一定保守,　费用率函数可能无界,　且允许行动空间非空任意的情形．　本文首次用"α－折扣费用最优不等式"更新了传统的α－折扣费用最优方程,并用"最优不等式"和新的方法,不仅证明了传统的主要结果即最优平稳策略的存在性,　而且还进一步探讨了（　∈＞０　　）－最优平稳策略,具有单调性质的最优平稳策略,　以及（∈≥０）　－最优决策过程的存在性,　得到了一些有意义的新结果．　最后,　提供了一个迁移率受控的生灭系统例子,　它满足本文的所有条件,　而传统的假设（见文献［１－１４］）均不成立．     

Nuclear magnetic resonance shifts in paramagnetic metalloporphyrins and metalloproteins

We report the first detailed investigation of the (1)H, (13)C, (15)N, and (19)F nuclear magnetic resonance (NMR) spectroscopic shifts in paramagnetic metalloprotein and metalloporphyrin systems. The >3500 ppm range in experimentally observed hyperfine shifts can be well predicted by using density functional theory (DFT) methods. Using spin-unrestricted methods together with large, locally dense basis sets, we obtain very good correlations between experimental and theoretical results: R(2) = 0.941 (N = 37, p < 0.0001) when using the pure BPW91 functional and R(2) = 0.981 (N = 37, p < 0.0001) when using the hybrid functional, B3LYP. The correlations are even better for C(alpha) and C(beta) shifts alone: C(alpha), R(2) = 0.996 (N = 8, p < 0.0001, B3LYP); C(beta), R(2) = 0.995 (N = 8, p < 0.0001, B3LYP), but are worse for C(meso), in part because of the small range in C(meso) shifts. The results of these theoretical calculations also lead to a revision of previous heme and proximal histidine residue (13)C NMR assignments in deoxymyoglobin which are confirmed by new quantitative NMR measurements. Molecular orbital (MO) analyses of the resulting wave functions provide a graphical representation of the spin density distribution in the [Fe(TPP)(CN)(2)](-) (TPP = 5,10,15,20-tetraphenylporphyrinato) system (S = (1)/(2)), where the spin density is shown to be localized primarily in the d(xz) (or d(yz)) orbital, together with an analysis of the frontier MOs in Fe(TPP)Cl (S = (5)/(2)), Mn(TPP)Cl (S = 2), and a deoxymyoglobin model (S = 2). The ability to now begin to predict essentially all heavy atom NMR hyperfine shifts in paramagnetic metalloporphyrins and metalloproteins using quantum chemical methods should open up new areas of research aimed at structure prediction and refinement in paramagnetic systems in much the same way that DFT methods have been used successfully in the past to predict/refine elements of diamagnetic heme protein structures.     

Mössbauer quadrupole splittings and electronic structure in heme proteins and model systems: a density functional theory investigation

We report the results of a series of density functional theory (DFT) calculations aimed at predicting the (57)Fe M?ssbauer electric field gradient (EFG) tensors (quadrupole splittings and asymmetry parameters) and their orientations in S = 0, (1)/(2), 1, (3)/(2), 2, and (5)/(2) metalloproteins and/or model systems. Excellent results were found by using a Wachter's all electron basis set for iron, 6-311G for other heavy atoms, and 6-31G for hydrogen atoms, BPW91 and B3LYP exchange-correlation functionals, and spin-unrestricted methods for the paramagnetic systems. For the theory versus experiment correlation, we found R(2) = 0.975, slope = 0.99, intercept = -0.08 mm sec(-)(1), rmsd = 0.30 mm sec(-)(1) (N = 23 points) covering a DeltaE(Q) range of 5.63 mm s(-)(1) when using the BPW91 functional and R(2) = 0.978, slope = 1.12, intercept = -0.26 mm sec(-)(1), rmsd = 0.31 mm sec(-)(1) when using the B3LYP functional. DeltaE(Q) values in the following systems were successfully predicted: (1) ferric low-spin (S = (1)/(2)) systems, including one iron porphyrin with the usual (d(xy))(2)(d(xz)d(yz))(3) electronic configuration and two iron porphyrins with the more unusual (d(xz)d(yz))(4)(d(xy))(1) electronic configuration; (2) ferrous NO-heme model compounds (S = (1)/(2)); (3) ferrous intermediate spin (S = 1) tetraphenylporphinato iron(II); (4) a ferric intermediate spin (S = (3)/(2)) iron porphyrin; (5) ferrous high-spin (S = 2) deoxymyoglobin and deoxyhemoglobin; and (6) ferric high spin (S = (5)/(2)) metmyoglobin plus two five-coordinate and one six-coordinate iron porphyrins. In addition, seven diamagnetic (S = 0, d(6) and d(8)) systems studied previously were reinvestigated using the same functionals and basis set scheme as used for the paramagnetic systems. All computed asymmetry parameters were found to be in good agreement with the available experimental data as were the electric field gradient tensor orientations. In addition, we investigated the electronic structures of several systems, including the (d(xy))(2)(d(xz),d(yz))(3) and (d(xz),d(yz))(4)(d(xy))(1) [Fe(III)/porphyrinate](+) cations as well as the NO adduct of Fe(II)(octaethylporphinate), where interesting information on the spin density distributions can be readily obtained from the computed wave functions.     

飞秒非线性光学的最新进展——几个周期超短超强激光脉冲的非线性光学

 本文介绍了飞秒非线性光脉冲研究的最新进展。超快技术的发展已经能够产生仅含几个振荡周期的超强脉冲,其强度梯度使电子可以存在于比库仑束缚场高许多倍的外场产生的原子束缚态,并产生了同光频相差不大的电离率,从而导致了非线性光学的一些新的特点。     

超短超强激光脉冲在空气中长距离传输的研究进展

 介绍了超短超强激光脉冲在空气中长距离传输的最新研究进展,并分析了目前该项研究的几种理论模型,重点介绍了动态空间补给模型所给出的耦合方程及其研究结果,分析了不同情况下长距离传输模型的适用性。     

“强光一号”等离子体断路开关及负载的数值计算

 等离子体断路开关（POS）是“强光一号”加速器产生短脉冲γ射线的关键器件之一。应用POS融蚀模型分析了“强光一号”加速器POS与二极管系统的基本工作过程，通过该模型计算获得了POS与二极管系统的总电流以及电子束电流，计算结果与实验结果吻合较好。计算结果表明，“强光一号”POS在工作时并未达到完全磁绝缘状态，其阻抗最终为21.5 Ω，约有60％总电流在二极管负载导通时流过POS，且融蚀模型对POS阻抗增长预测偏高，但由于电流变化较大，二极管负载电压仍能达到4.5 MV左右。     

一种用于强激光系统的高比能脉冲电容器

 为了满足“神光-Ⅲ”原型装置能源系统的需要，桂林金属膜电容器厂研制成功一种高比能脉冲电容器，其尺寸为295 mm×138 mm×730(830) mm，额定电压25 kV，额定电容及偏差为55 μF，0~5 %，损耗角正切值(2.5 kV，50 Hz)小于 0.1%，比能达0.56 J/cm³ 。对该型电容器进行性能测试，所得电容偏差都在2%~5%范围，损失角正切值小于0.05%；极间耐压试验全部通过，极-地耐压试验全部通过。寿命试验中，放电电流5 kA，1×10⁴次充放电后，电容量下降1.8%。该型电容器目前已投入运行，工作情况良好。     

黑胸大蠊浓核病毒基因组末端序列测定与分析

利用构建的黑胸大蠊浓核病毒(PfDNV)全基因组重组质粒(PfDNV-pUC119)以及一系列完整缺失克隆,通过全自动测序方法完成了PfDNV两末端各728 bp 和730 bp 核苷酸序列的测定. 通过计算机软件分析发现,PfDNV 末端201nt为倒置重复序列,其中最末端122nt为回文序列,能形成典型的发夹结构. 并与同科其它病毒末端序列进行了核苷酸序列同源性比较.     

A NEW MEASURE FOR THE JAYNES-CUMMINGS MODEL DYNAMICS DISTANCE BETWEEN DENSITY OPERATORS

We use the distance between density operators to study the dynamical evolution of the Jaynes-Cummings model with an additional Kerr medium, and to compare the result with the corresponding von Neumann entropy. We have shown that the distance between density operators can provide more detailed information about the dynamical behavior of the quantum system than von Neumann entropy.