ee0A GeV S+Au反应中光子产生的低横动量增强

用建立在LUND弦模型特别是PYTHIA事件产生器基础上的描写极端相对论性核一核碰撞的强子和弦级联模型—JPCIAE研究了入射能量为200A GeV的S+ Au中心碰撞中光子产生.模型同时考虑了部分子QCD散射过程、强子末态相互作用以及强子衰变等光子产生反应道并作了协调处理.JPCIAE模型计算结果很好再现了WA93实验数据所呈现的低横动量增强效应.     

158A GeV/c Pb+Pb碰撞可能有QGP的一旁证

用不含QGP假设的强子和弦级联模型(JPCIAE) ,研究了CERNWA98实验组新近发表的158 AGeV/c Pb+Pb中心碰撞中直接光子和π⁰粒子的横动量分布:两者的理论结果均一致的低于实验值.联系到JPCIAE能成功解释无直接光子超出确切迹象的WA80和WA93对200A GeV/c S+Au中心碰撞测量得出的结果:因而为158A GeV/c Pb+Pb中心碰撞中可能有QGP生成提供了一个旁证.     

过渡金属类立方烷原子簇化合物电子结构和二阶非线性光学性质的密度泛函理论研究

采用基于第一原理的含时密度泛函理论(TDDFT)对一系列具有类立方烷簇芯结构的过渡金属簇合物二阶非线性光学性质进行了研究。结果证明, 由于簇芯结构的对称性的影响, 这一类簇分子的二阶非线性光学系数的数值要小于三核欠完整类立方烷体系。通过对电子结构的分析, 发现二阶非线性光学性质主要是由簇芯内电荷的迁移造成的。轨道分析显示, -S原子对于电荷的迁移起主要的传递作用。定域化轨道分析证明簇分子中存在的多中心键有利于簇芯内电荷的迁移。分子模拟的研究表明:虽然类立方烷结构簇分子的值比较小, 但是通过合理的配体设计, 获得具有较大值非线性光学晶体是可能的。     

A note on maximizing the permanent of a positive definite hermitian matrix, given the eigenvalues

As a step toward understanding the unsolved problem of determining how large the permanent of a positive semi-definite matrix can be, given the eigenvalues, we note that a necessary condition for A to be a permanent maximizing matrix is that A commute with its permanental adjoint.     

一水甲酸锂晶体二阶非线性光学系数的理论计算

采用有限场方法和含时耦合微扰方法,在6-31+G*基组水平上并考虑了电子相关效应和色散效应的影响,计算了一水甲酸锂晶体的宏观二阶非线性光学极化率和二阶非线性光学系数。其中非线性光学系数d31和d32与Roberts报道的相符,而另一个系数d33则比文献值大。计算结果还表明,在非共振情况下,电子相关效应对非线性光学极化率的影响远远超过了色散效应,同时表明Roberts报道的非线性光学系数比Singh等人报道的更为合理。     

LAP晶体二阶NLO响应电子起源理论研究

L-精氨酸磷酸盐(L-Arginine Phosphate Monohydrate, LAP)晶体，是一种有应用潜力的无机－有机杂化NLO晶体材料[1, 2]。Eimerl等人认为LAP晶体二阶NLO响应主要源于L-精氨酸分子(Arg )，磷酸根(H2PO4－)对LAP晶体宏观NLO响应没有重要贡献[2]；而许东等人认为，LAP晶体的NLO响应是由L-精氨酸分子和磷酸根共同贡献的结果[1]。本通讯通过第一原理从头算计算，揭示了LAP晶体二阶NLO响应的电子起源。 表1. 激发态性质 Table 1. The Excited States at CIS/STO-3G Level (Dmge in Debyes; l in nm; (rx)ge in au) States…     

Coupling of mixed finite elements and boundary elements

The symmetric coupling of mixed finite element and boundaryelement methods is analysed for a model interface problem withthe Laplacian. The coupling involves a further continuous ansatzfunction on the interface to link the discontinuous displacementfield to the necessarily continuous boundary ansatz function.Quasi-optimal a priori error estimates and sharp a posteriorierror estimates are established which justify adaptive mesh-refiningalgorithms. Numerical experiments prove the adaptive couplingas an efficient tool for the numerical treatment of transmissionproblems.     

Dielectric,thermal, and electrochemical properties of PVC/PEMA blended polymer electrolytes complexed with zinc triflate salt

A new solid polymer electrolyte system based on poly (vinyl chloride) (PVC) and poly (ethyl methacrylate) (PEMA) containing zinc triflate [Zn(CF₃SO₃)₂] salt obtained in the form of thin film specimens using solution casting technique has been examined by means of complex impedance analysis, thermogravimetry (TG) and differential scanning calorimetric (DSC) studies, linear sweep voltammetry (LSV) and cyclic voltammetric (CV) measurements. The relevant mechanism of zinc ion transport involved in the case of the present polymer blend electrolyte viz., [PVC (30 wt%)/PEMA (70 wt%)] : x wt% [Zn(CF₃SO₃)₂] (where x = 10, 15, 20, 25, 30, and 35, respectively) has been evaluated in terms of AC impedance method, dielectric and electrical modulus formalisms. The optimized composition of the chosen blended polymer electrolyte system having 30 wt% loading of zinc triflate salt exhibited a single glass transition temperature (T _g) and possessed appreciable levels of thermal and electrochemical stability for possible utilization in zinc batteries.     

Nanocomposite polymer electrolytes

The present effort reviews the state-of-the-art trends in respect of composite polymer electrolytes (CPEs) which are nowadays revolutionizing the modern approach towards energy storage and power supply gadgets. This evaluation mainly encompasses a series of systems based on polymer hosts such as poly(ethylene oxide) (PEO), poly(vinylidene fluoride-co-hexafluoropropylene) (PVDF-co-HFP), poly(vinylidene fluoride) (PVDF), poly(acrylonitrile) (PAN), poly(methyl methacrylate) (PMMA), and polyvinylchloride (PVC) developed and analyzed so far apart from certain nanofiller incorporated composite polymer electrolytes being used in conjunction with well-suited electrodes owing to their practical significance in several advanced types of power sources including hybrid electric vehicles. The emerging nanoscale techniques have by now led the market to appreciate the application potential of nanostructured inorganic and organic materials so as to realize enhanced efficiencies of batteries thereby providing one of the most promising energy storage devices as well.