RMSECV曲线筛选光谱波段算法

提出了一种利用偏最小二乘回归系数矩阵筛选光谱波段的算法。该算法利用偏最小二乘回归系数作为筛选光谱波长的依据,参考(root-mean-squares error of cross-validation,RMSECV)曲线,使初选波长数大大降低。在此基础上通过循环选择将无效信息光谱波长剔除,同时增强了所建模型的预测精确性。通过生产过程的Raman光谱数据验证,该算法比传统的利用回归系数筛选波长的算法更好地提高了模型的精确性,同时降低了模型的复杂程度,是一种高效实用的算法。     

光催化甲苯衍生物、环烷烃与无机亚磺酸盐的位点选择性C(sp3)-H砜基化

烃类是最基础的有机分子之一,具有品种丰富、来源广泛、价格低廉等优势,其多样性、选择性转化一直备受合成化学家关注.然而,这些化合物中通常存在多个键能高、极性低、相互间差异性小的C(sp3)-H键,因此,实现高效、选择性C-H官能化极具挑战性.近年来,可见光催化广泛应用于有机合成中,与氢转移催化相结合所发展的可见光氢转移光...     

Riemann problems for three-dimensional combustion models

We investigate Chapman-Jouguet models in three-dimensional space by means of generalized char- acteristic analysis. The interaction of detonation, shock waves and contact discontinuity is discussed intensively in this paper. If contact discontinuity appears, the structure of global solutions becomes complex. We deal with this problem when strength of detonation is small.     

Steady flow in a deformable porous medium

A nonlinear model for a steady flow in a deformable porous medium is considered. The flow is governed by the poroelasticity system consisting of an elasticity equation for the displacement of the porous medium and Darcy's equation for the pressure in the fluid. This poroelasticity system is nonlinear when the permeability in Darcy's equation is assumed to depend on the dilatation of the porous medium. Existence and uniqueness of a weak solution of this poroelasticity system is established under rather weak assumptions on the regularity of the data. Convergence of a finite element approximation is proved and verified through numerical experiments. Copyright © 2013 John Wiley & Sons, Ltd.     

Beran-based approach for single-index models under censoring

In this paper we propose a new method for estimating parameters in a single-index model under censoring based on the Beran estimator for the conditional distribution function. This, likelihood-based method is also a useful and simple tool used for bandwidth selection. Additionally, we perform an extensive simulation study comparing this new Beran-based approach with other existing method based on Kaplan–Meier integrals. Finally, we apply both methods to a primary biliary cirrhosis data set and propose a bootstrap test for the parameters.     

Crystal growth and morphology of hindered phenol AO-60

Crystal growth of a hindered phenol compound, tetrakis [methylene-3-(3-5-ditert-butyl-4-hydroxy phenyl) propionyloxy] methane (trade name AO-60), was successfully recorded by optical microscopy (OM) equipped with a hot stage. The morphology of AO-60 crystals, grown at 100 °C from amorphous state, appeared in the form of tetragonal-sloped step growth. Further study using scanning electron microscopy (SEM) and atomic force microscopy (AFM) experimentally demonstrated that AO-60 crystals had a hopper-like morphology, which had occurred rarely in the condition of organic compound crystals but predominantly rather to inorganic compound crystals in the reported literatures. The morphological features observed on the crystal surfaces suggested step growth and hopper growth mechanism. Besides, a raising around the edge of the AO-60 hopper crystal was also experimentally characterized for the first time.     

Synthesis,growth mechanism and optical characterization of zinc nitride hollow structures

In this report, we describe the noncatalytic and template-free synthesis of zinc nitride (Zn₃N₂) novel microstructures with hollow interiors via simple nitridation reaction of zinc powder at optimum temperature of 600° C for 120 min in ammonia gas environment under atmospheric pressure. Hollow microstructures obtained were mostly of spherical shape with diameters in the range 8–35 μm and with open mouth on the surface. The growth mechanism has been proposed for the elucidation of hollow structures formation. Crystal structure and phase purity of the product were investigated by X-ray diffraction (XRD) characterization and energy dispersive X-ray spectroscopy (EDS) analysis confirmed the chemical composition of the product. Morphology of the as-prepared product was investigated using scanning electron microscopy (SEM). Ultraviolet–visible–near infrared (UV–vis–NIR) spectrophotometry was used to study the transmittance behaviour of zinc nitride microstructures and thereby an indirect optical band gap of 2.81 eV was calculated using Davis–Mott model. Room temperature photoluminescence (PL) studies exhibited two prominent peaks of the product; one very strong peak near band edge UV emission (395 nm) and other comparatively suppressed and broad peak at orange luminescence emission (670 nm).     

GaP:Mg layers grown on GaN by MOCVD

We have investigated the growth of magnesium-doped GaP (GaP:Mg) layers on GaN by metalorganic chemical vapor deposition. The hole carrier concentration increased linearly from 0.8×10¹⁸ to 4.2×10¹⁸ cm⁻³ as the Bis(cyclopentadienyl) magnesium (Cp₂Mg) mole flow rate increased from 1.2×10⁻⁷ to 3.6×10⁻⁷ mol/min. However, the hole carrier concentration decreased when the CP₂Mg mole flow rate was further increased. The double crystal X-ray diffraction (DCXRD) rocking curves showed that the GaP:Mg layers were single crystalline at low CP₂Mg molar flow. However, the GaP:Mg layers became polycrystalline if the CP₂Mg molar flow was too high. The decrease in hole carrier concentration at high CP₂Mg molar flow was due to crystal quality deterioration of the GaP layer, which also resulted in the low hole mobility of the GaP:Mg layer.     

Polar dependence of impurity incorporation and yellow luminescence in GaN films grown by metal-organic chemical vapor deposition

We have investigated the unintentional impurities, oxygen and carbon, in GaN films grown on c-plane, r-plane as well as m-plane sapphire by metal-organic chemical vapor deposition. The GaN layer was analyzed by secondary ion mass spectroscopy. The different trend of the incorporation of oxygen and carbon has been explained in the polar (0 0 0 1), nonpolar (1 1 2¯ 0) and semipolar (1 1 2¯ 2) GaN by a combination of the atom bonding structure and the origin direction of the impurities. Furthermore, it has been found that there is a stronger yellow luminescence (YL) in GaN with higher concentration of carbon, suggesting that C-involved defects are originally responsible for the YL.