Improved production of levoglucosan and levoglucosenone from acid-impregnated cellulose via fast pyrolysis

Cellulose - In this research, the production of levoglucosan (LG) and levoglucosenone (LGO) was improved from acid-impregnated cellulose via fast pyrolysis. Thermogravimetric and kinetic analysis...     

On the successive supersymmetric rank‐1 decomposition of higher‐order supersymmetric tensors

In this paper, a successive supersymmetric rank‐1 decomposition of a real higher‐order supersymmetric tensor is considered. To obtain such a decomposition, we design a greedy method based on iteratively computing the best supersymmetric rank‐1 approximation of the residual tensors. We further show that a supersymmetric canonical decomposition could be obtained when the method is applied to an orthogonally diagonalizable supersymmetric tensor, and in particular, when the order is 2, this method generates the eigenvalue decomposition for symmetric matrices. Details of the algorithm designed and the numerical results are reported in this paper. Copyright © 2007 John Wiley & Sons, Ltd.     

On superlinear convergence of quasi-Newton methods for nonsmooth equations

We show that strong differentiability at solutions is not necessary for superlinear convergence of quasi-Newton methods for solving nonsmooth equations. We improve the superlinear convergence result of Ip and Kyparisis for general quasi-Newton methods as well as the Broyden method. For a special example, the Newton method is divergent but the Broyden method is superlinearly convergent.     

Continuous approximation schemes for stochastic programs

One of the main methods for solving stochastic programs is approximation by discretizing the probability distribution. However, discretization may lose differentiability of expectational functionals. The complexity of discrete approximation schemes also increases exponentially as the dimension of the random vector increases. On the other hand, stochastic methods can solve stochastic programs with larger dimensions but their convergence is in the sense of probability one. In this paper, we study the differentiability property of stochastic two-stage programs and discuss continuous approximation methods for stochastic programs. We present several ways to calculate and estimate this derivative. We then design several continuous approximation schemes and study their convergence behavior and implementation. The methods include several types of truncation approximation, lower dimensional approximation and limited basis approximation.His work is supported by Office of Naval Research Grant N0014-86-K-0628 and the National Science Foundation under Grant ECS-8815101 and DDM-9215921.His work is supported by the Australian Research Council.     

The Lagrangian Globalization Method for Nonsmooth Constrained Equations

The difficulty suffered in optimization-based algorithms for the solution of nonlinear equations lies in that the traditional methods for solving the optimization problem have been mainly concerned with finding a stationary point or a local minimizer of the underlying optimization problem, which is not necessarily a solution of the equations. One method to overcome this difficulty is the Lagrangian globalization (LG for simplicity) method. This paper extends the LG method to nonsmooth equations with bound constraints. The absolute system of equations is introduced. A so-called Projected Generalized-Gradient Direction (PGGD) is constructed and proved to be a descent direction of the reformulated nonsmooth optimization problem. This projected approach keeps the feasibility of the iterates. The convergence of the new algorithm is established by specializing the PGGD. Numerical tests are given. This author's work was done when she was visiting The Hong Kong Polytechnic University. His work is also supported by the Research Grant Council of Hong Kong.     

The determination of intrinsic reaction coordinates by density functional theory

The first implementation of the intrinsic reaction coordinate (IRC ) method within the density functional theory (DFT ) framework is presented. The implementation has been applied to four different types of chemical reactions represented by the isomerization process, HCN ? HNC (A); the S_N2 process, H^? + CH₄ ? CH₄ + H^? (B); the exchange process, H˙ + HX ? HX + H˙ (X ? F,Cl) (C); and the elimination process, C₂H₅Cl ? C₂H₄ + HCl (D). The present study presents for each process optimized structures and calculated harmonic vibrational frequencies for the reactant(s), the transition state, and the product(s) along with the IRC path connecting the stationary points. The calculations were carried out within the local density approximation (LDA ) as well as the LDA/NL scheme where the LDA energy expression is augmented by Perdew's and Becke's nonlocal (NL ) corrections. The LDA and LDA/NL results are compared with each other as well as the best available ab initio calculations and experimental data. For reaction (D), ab initio calculations based on MP 2 geometries and MP 4SDTQ energies have been added due to the lack of accurate published post-HF calculations on this process. A detailed discussion is provided on the efficiency of the IRC algorithms, the relative accuracy of the DFT and ab initio schemes, as well as the reaction mechanisms of the four reactions. It is concluded that the LDA/NL scheme affords the same accuracy as does the MP 4 method. The post-HF methods seem to overestimate activation energies, whereas the corresponding LDA/NL estimates are too low. The LDA activation energies are even lower than the LDA/NL counterparts. The incorporation of the IRC method into the DFT framework provides a promising and reliable tool for probing the chemical reaction path on the potential energy surfaces, even for large-size systems. IRC calculations by ab initio methods of an accuracy similar to the LDA/NL scheme, such as the MP 4 scheme, are not feasible. © John Wiley & Sons, Inc.     

旋转输液管动力稳定性理论分析北大核心CSCD

基于Lagrange原理和假设模态法建立了旋转输液管的动力学模型.通过降阶升维的方法求解系统的特征值问题,并分析了旋转输液管自由振动特性.得到了不同端部集中质量和转速下,系统特征值随流速升高的演变轨迹.揭示了临界流速随系统参数的变化规律.研究发现,内部流体的流动对旋转输液管动力学特性存在显著影响.在某些参数组合下,系统低阶模态能够形成不同形式的内共振关系.预示了旋转输液管模型蕴含丰富的动力学现象.     

Molecular mechanics calculations (MM2 and MM3) on enamines and aniline derivatives

The MM2 and MM3 force fields have been extended to cover this class of compounds. Structures, vibrational spectra, and other data for 13 compounds were examined and can be reproduced satisfactorily by MM3. Except for the spectra, the other data can be reproduced somewhat less well by MM2. © 1994 by John Wiley & Sons, Inc.     

Kinetic and thermodynamic modeling of Portland cement hydration at low temperatures

Portland cement have to hydrate in cold climates in some particular conditions. Therefore, a better understanding of cement hydration under low temperatures would benefit the cement-based composites application. In this study, Portland cement was, therefore, kinetically and thermodynamically simulated based on a simple kinetics model and minimization of Gibbs free energy. The results of an evaluation indicate that Portland cement hydration impact factors include the water–cement ratio (w/c), temperature, and specific surface area, with the latter being an especially remarkable factor. Therefore, increasing the specific surface area to an appropriate level may be a solution to speed the delayed hydration due to low temperatures. Meanwhile, the w/c ratio is believed to be controlled under cold climates with consideration of durability. The thermodynamic calculation results suggest that low-temperature influences can be divided into three levels: irrevocable effects (<0 °C), recoverable effects (0–10 °C), and insignificant effects (10–20 °C). Portland cement was additionally measured via X-ray diffraction, thermal gravity analysis, and low-temperature nitrogen adsorption test in a laboratory and comparisons were drawn that validate the simulation result.