Quantum chemical SINDO1 study of vanadium pentoxide

An improved set of parameters for vanadium in the semiempirical quantum chemical SCF MO method SINDO1 is presented. It is shown that both the geometries and heats of formation of a number of vanadium-containing compounds calculated by this method are in good agreement with available experimental data. Model clusters of increasing size are used for the study of geometric and energetic properties of vanadium pentoxide. Both hydrogen atom and proton adsorption on the (010) surface of vanadium pentoxide and a subsequent formation of different oxygen vacancies have been investigated. Based on these computational results the reactivities of V₂O₅-surface oxygen atoms for adsorption are discussed.     

几种吸附式致冷新工质对的性能预测

应用吸附平衡基本理论对几种可能的吸附式致冷新工质对的性能进行了预测。结果表明，烷烃系列的低混点工质与沸石的配对体系是不可取的，而沸石－氨、活性炭－丙酮、活性炭－氨及活性炭－乙醇则是沸石－水、活性炭－甲醇体系的适宜的替代物。     

重金属污染物动态吸附试验及数学模拟

本文采用泥沙动力学中Ｒｏｕｓｅ等人用来研究泥沙浓度沿垂线分布的装置。对泥沙吸附重金属污染物进行了动态模拟。试验分有底泥和无底泥两种情况。研究中发现在Ｒｏｕｓｅ装置的水力、泥沙条件下泥沙吸附重金属污染物达到平衡状态需要６小时以上，由极坐标下的重金属迁移转化数学模型方程，在本文具体试验条件下进行数值求解，计算结果和试验结果合良好，说明数学模型是正确合理的试验是可靠的。计算时依据室内静态试验结果，对动态     

Computational study of transport processes in a single-screw extruder for non-newtonian chemically reactive materials

A numerical study of the transport phenomena arising in a single-screw extruder channel is carried out. A non-Newtonian fluid is considered, using a power law model for the variable viscosity. Chemical reaction kinetics are also included. Finite difference computations are carried out to solve the governing set of partial differential equations for the velocity, temperature and species concentration fields, over a wide range of governing parameters for the case of a tapered screw channel. The numerical treatment for this combined heat and mass transfer problem is outlined. A marching procedure in the down-channel direction is adopted and the validity of the scheme for practical problems discussed. For large viscous dissipation, the material heats up considerably due to the prevailing shear field, affecting the viscosity significantly, and results in large changes in the pressure development at the end of the channel. The rate of reaction controls the mass diffusion rate which in turn affects viscosity and the flow significantly. The dimensionless throughput,q _v , is one of the most important parameters in the numerical solution. The dimensionless pressure variation is very sensitive toq _v , and orders of magnitude changes are possible for small variations inq _v . Schemes for dealing with other important effects such as back flow, heat transfer by conduction in the barrel, and the effect of the die are also outlined. A list of symbols is given at the end of the paper This is publication No. F-10544-4-91 of the New Jersey Agricultural Experiment Station supported by State Funds and the Center for Advanced Food Technology (CAFT). The Center for Advanced Food Technology is a New Jersey Commission on Science and Technology Center. This work was also supported in part by the US Army Research Office.     

TPC方法研究催化剂热分解动力学

设计了ＴＰＣ方法研究催化剂前驱体的热分解；对ＴＰＣ方法求取催化剂的热分解动力学方程进行了理论推导；采用ＴＰＣ方法试验求得了Ｎｉ－Ｚｎ／Ｃ催化剂的热分解动力学参数。试验表明，ＴＰＣ方法能直观、灵敏、方便地反映催化剂活性组份前驱体的本征热分解。     

吸附法脱除乙烯中少量氧气的吸附剂研究

采用重量法在电子天平上研究了Ｃ２Ｈ４和Ｏ２单组份在５Ａ、１３Ｘ、丝光沸石和碳分子筛等不同吸附剂上的吸附平衡性质和扩散动力学性质。结果表明，在沸石类吸附剂上，Ｃ２Ｈ４的平衡吸附量远大于Ｏ２的平衡吸附量，Ｃ２Ｈ４的吸附扩散速率也大于Ｏ２的扩散速率；在碳分子筛吸附剂上Ｃ２Ｈ４的平衡吸附量大于Ｏ２的平衡吸附量，但Ｏ２的吸附扩散速率远大于Ｃ２Ｈ４的扩散速率，其扩散系数是Ｃ２Ｈ４的２３９倍。单柱评价结果表明，Ｃ２Ｈ４－Ｏ２混合组份通过该碳分子筛吸附剂时，Ｏ２的破点时间长，Ｃ２Ｈ４的纯度可达１００％。加压有利于选择吸附Ｏ２，而且加压吸附、常压脱附再生性能好。该碳分子筛是脱除高浓度乙烯中少量氧气的理想吸附剂。     

DSC study on simultaneous interpenetrating polymer network formation of epoxy resin and unsaturated polyester

A kinetic study on simultaneous interpenetrating polymer network formation of epoxy resin based on diglycidyl ether of Bisphenol A (DGEBA) and unsaturated polyester (UP) was performed by means of differential scanning calorimetry (DSC). Isothermal DSC characterizations of neat resins and their mixture (in a weight ratio of 50/50) were performed at different temperatures. Dynamic DSC characterization of the systems were performed at three different heating rates. A lower total heat of reaction developed during simultaneous polymerization in dynamic DSC tests was found, compared to the total heats developed during pure resins network formation. This phenomenon can be interpreted as an effect of network interlock that could not be compensated for completely by an increase in curing temperature. The kinetics of the reactions was described by empirical models. The DGEBA, in a 50/50 UP/DGEBA blend, indicated a higher rate constant than the pure DGEBA. The obtained results suggests that the hydroxyl end group of UP in the blend provided a favorably catalytic environment for the DGEBA cure. The results are in good agreement with the literature data. © 2002 Wiley Periodicals, Inc. J Appl Polym Sci 83: 2689–2698, 2002     

IR spectroscopic study of Pt/Kl zeolites using adsorption of CO as a molecular probe

FTIR spectra of CO adsorbed on Pt/KL catalysts show that the relative band intensities and the total dispersion markedly depend on the catalyst preparation method (ion exchange, incipient wetness impregnation or co-impregnation with KCl). The CO stretching frequency of the dominant band for linear CO is shifted to higher wavenumbers, parallel with the proton concentration in the reduced catalyst, which is derived independently from the intensity of the IR bands of the OH groups. The results are in accordance with the model that electron-deficient platinum particles are platinum-proton adducts.On leave from: N.D. Zelinsky Institute of Organic Chemistry, Academy of Sciences, Moscow, USSR.     

Application of degradation kinetics to the rheology of poly(hydroxyalkanoates)

The time‐dependent rheological behavior of a series of 3‐hydroxybuytrate‐based semicrystalline copolymers is employed to determine the expected rheological curves that would be generated in the absence of any polymer degradation. Both dynamic frequency sweep and shear rate sweep experiments were analyzed. A model for the degradation kinetics, coupled with standard rheological relationships, was employed to extrapolate the measured sweeps to predicted curves at time zero, prior to degradation. The model is broadly applicable over a wide range of frequencies or shear rates, and generates a single degradation rate constant k for each polymer studied. A similar, although ad hoc, procedure was applied to the dynamic storage and loss moduli. The model provides a method for determining the rheological behavior of degrading polymers over a time interval, typically found in processing applications. © 2006 Wiley Periodicals, Inc. J Appl Polym Sci 102:1794–1802, 2006