Theoretical studies on the influence of metallic cations on ring opening of propylene oxide catalyzed by metal-salen complexes

We studied the ring opening of propylene oxide (PO) by salen-M coordinated OH⁻ group [M = Al(III), Sc(III), Cr(III), Mn(III), Fe(III), Co(II), Co(III), Ni(II), Cu(II), Zn(II), Ru(III) and Rh(III)]. The results show that the ring-opening energy barriers for M(II) complexes are much lower than those with M(III) complexes in the gas phase, and the barriers correlate linearly with the negative charges on the OH⁻ group and the Fukui function condensed on the OH⁻ group. The nucleophilicity ordering in the gas phase can be rationalized by the ratio of formal positive charges/radius of M cations. Solvent effect greatly increases the barriers of M(II) complexes but slightly changes the results of M(III) ones, making the barriers similar. Analysis indicates that the reaction heats are linearly proportional to the reverse reaction barriers. The relationships established here can be used to estimate the ring-opening barriers and to screen epoxide ring-opening catalysts.     

Springer basic sets and modular Springer correspondence for classical types

We define the notion of basic set data for finite groups (building on the notion of basic set, but including an order on the irreducible characters as part of the structure), and we prove that the Springer correspondence provides basic set data for Weyl groups. Then we use this to determine explicitly the modular Springer correspondence for classical types (defined over a base field of odd characteristic $p$, and with coefficients in a field of odd characteristic $?\ne p$): the modular case is obtained as a restriction of the ordinary case to a basic set. In order to do so, we compare the order on bipartitions introduced by Dipper and James with the order induced by the Springer correspondence. We provide a quick proof, by sorting characters according to the dimension of the corresponding Springer fibre, an invariant which is directly computable from symbols.     

A new study of associating inhomogeneous fluids with classical density functional theory

ABSTRACT

A new density functional for the study of associating inhomogeneous fluids based on Wertheim's first-order thermodynamic perturbation theory is presented and compared to the most currently used associating density functionals. This functional is developed using the weighted density approximation in the range of association of hard spheres. We implement this functional within the framework of classical density functional theory together with modified fundamental measure theory to account for volume exclusion of hard spheres. This approach is tested against molecular simulations from literature of pure associating hard spheres and mixtures of non-associationg and associating hard spheres with different number of bonding sites close to a hard uniform wall. Furthermore, we compare and review our results with the performance of associating functionals from literature, one based on fundamental measure theory and the inhomogeneous version of Wertheim's perturbation theory. Results obtained with classical DFT and the three functionals show excellent agreement with molecular simulations in systems with one hard wall. For the cases of small pores where only one or two layers of fluid are allowed discrepancies between results with classical DFT and molecular simulations were found.     

双色激光场中1维共线氢分子离子的经典动力学研究

 运用经典理论方法，并采用辛算法数值求解了双色激光场作用下1维共线氢分子离子(H₂⁺)的哈密顿正则方程，得到了氢分子离子在激光场下的经典轨迹。计算了单色场和双色场下氢分子离子(H₂⁺)的存活几率、电离几率、解离几率、库仑爆炸几率随时间的演化，分析了双色场的相位、强度、强度比及倍频的变化对氢分子离子动力学行为的影响,并给出了相应的物理解释。     

Fusion Proteins Cpn10-E^rns with Properties of Generating CSFV-Neutralized Antibodies

IntroductionClassical swine fever(CSF), included in the listA of the Office International des Epizooties(OIE), is ahighly contagious disease of domestic pigs and is con-sidered as the mostharmful disease occurring in pigs allover the world[1]. Outbreaks o…     

Enumeration of inequivalent irreducible Goppa codes

We consider irreducible Goppa codes over F_q of length qⁿ defined by polynomials of degree r, where q is a prime power and n,r are arbitrary positive integers. We obtain an upper bound on the number of such codes.     

Some Further Properties of the Accelerated Kerr-Schild Metrics

We extend the previously found accelerated Kerr-Schild metrics for Einstein-Maxwell-null dust and Einstein-Born-Infeld-null dust equations to the cases including the cosmological constant. This way we obtain the generalization of the charged de Sitter metrics in static space-times. We also give a generalization of the zero acceleration limit of our previous Einstein-Maxwell and Einstein-Born-Infeld solutions.     

四种多变量校准方法在FTIR多组分分析中的性能比较

本文对四种多变量校准方法－－经典最小二乘法（CLS），偏最小二乘法（PLS），卡尔曼滤波法（KFM）以及人工神经网络法（ANN）－－在多组分浓度分析方面的性能进行了比较。选择五种红外谱图严重混叠的大气有机毒物－－1，3－丁二烯，苯，邻二甲苯，氯苯和丙烯醛－－作为分析对象。分别计算各种方法对该5组分体系的平均预测误差MPE和平均相对误差MRE进行比较。结果表明，偏最小二乘法在处理这类问题中是最稳健的方法。     

On the Constituent Structure of a Classical Mixture

Thiw work is concerned with the formulation of constituent interactions and corresponding balance relations in classical mixture theory as based on a model for the (classical) constituent structure of such a mixture.     

Metastability of a circular o-ring due to intrinsic curvature

An o-ring takes spontaneously the shape of a chair when strong enough torsion is applied in its tangent plane. This state is metastable, since work has to be done on the o-ring to return to the circular shape. We show that this metastable state exists in a Hamiltonian where curvature and torsion are coupled via an intrinsic curvature term. If the o-ring is constrained to be planar (2d case), this metastable state displays a kink-anti-kink pair. This state is metastable if the ratio is less than , where C and A are the torsion and the bending elastic constants [#!landau!#]. In three dimensions, our variational approach shows that . This model can be generalized to the case where the bend is induced by a concentration field which follows the variations of the curvature. Received: 27 August 1997 / Revised: 23 October 1997 / Accepted: 12 November 1997