Quantum chemical studies of Li cation binding to polyalkyloxides

A quantum chemical study of the binding of Li⁺ cation to polyalkyloxides has been carried out. The lithium cation interaction with three polyalkyloxides (polyethylene oxide (PEO), polytrimethylene oxide (PTMO), and polypropylene oxide (PPO)) has been investigated using ab initio molecular orbital theory at the HF/6-31G^* level with molecular models for the polymers. Coordination by one to six oxygens was considered. In addition, higher level calculations were carried out using G3(MP2) theory for coordination of Li⁺ by one oxygen. For coordination of lithium by one oxygen, the binding energy ordering is PTMO>PPO>PEO, with PTMO having the largest lithium cation affinity. The same ordering is found for larger coordination numbers with the exception of coordination by six oxygens, where the ordering changes due to the steric interactions.     

On upgrading the numerics in combustion chemistry codes

A method of updating and reusing legacy FORTRAN codes for combustion simulations is presented using the DAEPACK software package. The procedure is demonstrated on two codes that come with the CHEMKIN-II package, CONP and SENKIN, for the constant-pressure batch reactor simulation. Using DAEPACK generated code, analytical derivative calculations, sparsity pattern information, and hidden discontinuity information can be obtained for the models of interest. This information can be easily integrated with different solvers giving the modeler great flexibility in selecting the best solution procedure. Using the generated code, the CONP code was connected to three different solvers, and the SENKIN code was connected to two different solvers. The effect of model formulation, analytical derivatives, sparsity, and sensitivity equation solution method were analyzed for three large kinetic mechanisms for methane, acetylene, and n-heptane. For the n-heptane model, with 544 species and 2446 reactions, a factor of 10-speed improvement over the original solution procedure was found using analytical derivatives and sparse linear algebra. For sensitivity calculations, for a small number of parameters, a factor of 55 improvement over the original solution procedure was found for the n-heptane problem. Upon closer examination of results, no one method is found to always be superior to other methods, and selection of the appropriate solution procedure requires an examination of the specific kinetic mechanism, which is easily conducted using DAEPACK generated code.     

兰德报告——操作与维修领域的关键技术

恰当的维修对最大可能地提高作业率和生产率极为重要 ,介绍了设备性能监测与诊断技术 ,以及修理和维护计划的合理安排     

Microbiological denitrification of red beet juice

The purpose of study was the determination of optimal conditions for red beet juice denitrification by Paracoccus denitrificans bacteria as well as the evaluation of the usefulness of microbiologically treated juice for the production of a natural colouring preparation for foods. Total reduction of nitrates was found during bacterial culturing at 25 and 30 °C, at an initial pH of 7.0-8.0 and juice osmotic pressure of 900-1100 mOsm/kg. Microbiological denitrification procedure affected colour, taste and aroma of the juice. However, the use of juice as food colouring and component was made feasible by acidification and partial evaporation of water together with volatile substances.     

The validity of the Gammarus:Asellus ratio as an index of organic pollution: abiotic and biotic influences.

In freshwaters. Gammarus spp. are more sensitive to organic pollution than Asellus spp. and the relative abundance of the two taxa has been proposed as a pollution index. We tested the validity of this by examining the relationship between the Gammarus: Asellus (G : A) ratio and (1) a suite of physico-chemical variables. (2) established biotic (average score per taxon, ASPT) and richness (species richness (S) and Ephemeroptera, Plecoptera and Trichoptera families richness (EPT family richness)) indices generated from the macroinvertebrate community. In addition, we investigated a suspected biotic interaction, predation, between Gammarus and Asellus. Both univariate and multivariate analyses showed that the G: A ratio was sometimes responsive to changes in parameters linked to organic pollution, such as BOD5 and nitrate levels. However, the G : A ratio also appeared responsive to variables not directly linked to organic pollution, such as conductivity and distance from source. There were significant positive correlations among the G : A ratio and the ASPT, S and EPT, indicating that changes in the relative abundances of Gammarus and Asellus were reflected in changes in the pollution sensitivity and richness of the wider macroinvertebrate community. A laboratory experiment revealed significant predation of Asellus aquaticus juveniles by Gammarus duebeni celticus adults, but no reciprocal predation. We propose that the G: A ratio may be useful as a crude measure of organic pollution that could supplement more complex indices in a multimetric approach to pollution monitoring or be used for monitoring individual sites, where a simple technique is required for monitoring purposes over a period of time. Also, we urge recognition of the possible role of biotic interactions among taxa used in the generation of pollution indices.     

Magnetic Acoustic Emission in Ferromagnetic Materials. 3: Effect of Structural Changes on Magnetic Acoustic Emission (Review Article)

This part of the review is devoted to effects of structural changes in multiply alloyed ferromagnetic materials on parameters of magnetoelastic acoustic emission.     

Asymmetric Hydrogenation of Activated Ketones on Platinum: Relevant and Spectator Species

The heterogeneous enantioselective hydrogenation of activated ketones over chirally modified platinum is reviewed with emphasis on identifying the role of the various species observed in this catalytic system. The past years have witnessed a continuous broadening of the scope of this catalytic system including new reactants and modifiers affording over 97% ee. New reaction pathways have been uncovered and the kinetic and mechanistic studies have been faced with a number of complicating factors caused by spectator species and interactions in solution and on the Pt surface. The previously proposed mechanistic models are critically assessed in the light of these new findings.     

Revised Model of Strain in Ceria–Zirconia-Encapsulated Precious-Metal Particles

A previously proposed model of strain in ceria–zirconia-encapsulated precious-metal particles is revised to reflect several new observations: encapsulation of unstrained Pt particles, quantitative relation between partial reduction and the change in ceria–zirconia cell parameters, temperature/time dependence of strain relaxation/imposition in encapsulated Pd and Rh particles, and strained PdO. According to the revised model, the main cause of strain is partial oxidation of the precious metal (rather than the change in oxygen content of ceria–zirconia, as originally suggested).     

PHYSICS-BASED SIMULATION OF HIGH SPEED MACHINING

Computer simulation of high speed machining processes can provide a unique insight and reduce the number of design iterations required to advance and optimize the process. Predictive modeling of high speed machining of exotic materials has been hindered by the nonlinear behavior of this type of materials at extremely high strain, strain rate, and temperatures. This paper presents a physics-based modeling technology that includes the change in the material constitutive equation and the friction characterization at cutting speeds up to 400 m min^-1. The dependence of the accuracy of the predicted parameters, such as the chip formation on cutting forces, chip/tool/workpiece interface temperature, stress and strain distributions are also discussed. The fundamentals of metal cutting were utilized to understand the effect of parameter changes in regimes that are outside current empirical knowledge databases.