High-throughput approaches for the discovery and optimization of new olefin polymerization catalysts

The discovery of new olefin polymerization catalysts is currently a time-intensive trial-and-error process with no guarantee of success. A fully integrated high-throughput screening workflow for the discovery of new catalysts for polyolefin production has been implemented at Symyx Technologies. The workflow includes the design of the metal-ligand libraries using custom-made computer software, automated delivery of metal precursors and ligands into the reactors using a liquid-handling robot, and a rapid primary screen that serves to assess the potential of each metalligand-activator combination as an olefin polymerization catalyst. "Hits" from the primary screen are subjected to secondary screens using a 48-cell parallel polymerization reactor. Individual polymerization reactions are monitored in real time under conditions that provide meaningful information about the performance capabilities of each catalyst. Rapid polymer characterization techniques support the primary and secondary screens. We have discovered many new and interesting catalyst classes using this technology.     

Heavy-atom kinetic isotope effects,cocatalysts, and the propagation transition state for polymerization of 1-hexene using the rac-(C(2)H(4)(1-indenyl)(2))ZrMe(2) catalyst precursor

Using 13C NMR techniques, the 12C/13C kinetic isotope effects (KIEs) for the polymerization of 1-hexene catalyzed by rac-(C2H4(1-indenyl)2)ZrMe2 in the presence of four different cocatalysts (tris(pentfluorophenyl)borane, tris(pentafluorophenyl)alane, anilinium tetrakis(pentafluorophenyl)borate, and methylalumoxane) have been determined. All cocatalysts yield similar KIEs within experimental uncertainty, with values of 1.009(1) and 1.017(2) at C1 and C2, respectively. Ab initio DFT computational modeling of the polymerization KIE indicates that alkene binding to the catalyst must be reversible, with the majority of the KIE developing in the subsequent migratory insertion reaction.     

Universality in lattice models of dynamic arrest: introduction of an order parameter

We introduce an order parameter for dynamical arrest. Dynamically available volume (unoccupied space that is available to the motion of particles) is expressed as holes for the simple lattice models we study. Near the arrest transition the system is dilute in holes, so we expand dynamical quantities in a series of hole density. Unlike the situation when presented in particle density, all cases of simple models that we examine have a quadratic dependence of the diffusion constant on hole density. This observation implies that in certain regimes ideal dynamical arrest transitions may possess a hitherto unnoticed degree of universality.     

Magnetic structure,phase diagram,and a new type of spin-flop transition dominated by higher order interaction in a localized 5f system U3Pd20Si6

The magnetic structure of the localized-5f uranium intermetallic compound U3Pd20Si6 has been determined by means of a neutron diffraction experiment. Our data demonstrate that this compound has a collinear coupling of the sublattice ordering of the uranium spins on the 4a and 8c sites. We conclude that higher-order exchange and/or quadrupole interactions are necessary to stabilize this unique collinear structure. We discovered a new type of spin-flop transition against the uniaxial anisotropy induced by this collinear coupling.     

Creation of a monopole in a spinor condensate

We propose a method to create a monopole structure in a multicomponent condensate by applying the basic methods used to create vortices and solitons experimentally in single-component condensates. We also show that by using a two-component structure for a monopole, we can avoid many problems related to the previously suggested three-component monopole. We discuss the observation and dynamics of such a monopole structure, and note that the dynamics of the two-component monopole differs from the dynamics of the three-component monopole.     

Omega, J/psi, and psi(') production in nuclear collisions and quark-gluon-plasma hadronization

The transverse mass spectra of Omega, J/psi, and psi' in Pb+Pb collisions at 158A GeV are studied within a hydrodynamical model of the quark-gluon-plasma expansion and hadronization. The model reproduces the existing data with the common hadronization parameters: temperature T = T(H) congruent with 170 MeV and average collective transverse velocity v(T) congruent with 0.2.     

Phase measurement of waves that obey nonlinear equations

We consider the problem of phase retrieval for classical and quantum wave fields that obey a wide class of nonlinear wave equations. This problem is tackled by means of a suitable generalization of existing methods based on the linear transport-of-intensity equation. The extension of these ideas to systems of coupled nonlinear wave equations is also given.     

模型驱动的EJB构件测试建模研究

基于对Web系统的特点研究，提出了一个全面测试Web系统的框架．并基于模型驱动的软件测试思想（MDT），重点研究了此框架中的中间业务逻辑层的测试建模方法：定义了一个平台相关的测试模型（硎）——EJB构件测试模型；并给出了对它的模型复原算法和模型一致性检测方法．该测试建模方法，从软件构件的层次，实现了EJB静态结构和动态行为的建模，并通过模型一致性检测实现EJB代码的潜在缺陷检查．这一测试模型将为测试用例和测试数据的生成提供有力的支持．     

降温水循环泵恒压供水变频改造

本文介绍了降温水循环泵恒压供水变频改造的特点及变频控制系统与DCS控制应用于降温水循环泵变频调速控制的基本情况。