An explicit third‐order numerical method for size‐structured population equations

A numerical method incorporating a combination of a difference scheme and several uniform and nonuniform quadrature rules is presented. The method is designed to solve size‐structured population equations with linear growth rate and nonlinear fertility and mortality rates. A detailed analysis of the global discretization error is carried out. Examples with known exact solutions have been solved numerically using the proposed method. The computations show that the global error is of third order as predicted by the theory. © 2002 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 19: 1–21, 2003     

Determination of manganese(VII) as 3,3′-Dianisole-4,4′-bis(3,5-diphenyltetrazolium chloride) complex and its application

A simple, rapid, selective and sensitive spectrophotometric method is described for the determination of trace amounts of manganese using Blue tetrazolium chloride as a chromogenic reagent. The method is based on the formation of ion-associate complex between manganese(VII) and the cation of ditetrazolium salt, having an absorption maximum at 255 nm. Beer’s law is obeyed in the range of 0.1–1.6 μg mL^?1. The molar absorptivity and Sandell’s sensitivity were found to be 4.97 × 10⁴ L mol^?1 cm^?1 and 1.11 × 10^?3 μg cm^?2, respectively. Limit of deterction is 6.86 ng mL^?1 Mn(VII) and limit of quantitation is 22.8 ng mL^?1 Mn(VII). Optimum reaction conditions were evaluated. The effect of interfering ions on the determination is described. The extraction, distribution and association constants, and the recovery factor have been calculated.     

过渡金属掺杂铈中晶格氧的活化

采用密度泛函理论计算研究了在铈表面掺杂的过渡金属(TM)离子对表面晶格氧原子活化的影响.为此,测定了经TM离子修饰的CeO2最稳定(111)表面终端的结构和稳定性.除了保持八面体氧配位的锆和铂掺杂剂外, TM掺杂剂在取代表面Ce离子时更倾向于正方形平面配位.除了Pt(1.14 eV)和Zr(正方形平面配位不稳定)外,所有TM掺杂剂的表面结构从八面体到正方形平面都很容易.通常,四价TM阳离子的离子半径比Ce^4+的小得多,从而导致了显著的拉伸应变晶格,并解释了氧空位形成能量的降低.除Zr外,当产生一个氧空位时,优先形成正方形平面结构.热力学分析表明, TM掺杂CeO2表面在典型环境催化条件下存在氧缺陷.一个具有实际意义的例子是锆掺杂CeO2(111)中的晶格氧容易活化,从而有利于CO氧化.研究结果强调了晶格氧活化的本质和TM掺杂剂在TM-铈固溶催化剂中的优选位置.     

Solid-state tautomerism in 2-carboxyindan-1,3-dione

The structure of 2-carboxyindan-1,3-dione was investigated using a combination of quantum-chemical calculations and solid-state NMR and IR spectroscopy. Due to poor solubility of the compound in different solvents, no single crystals could be obtained. Two dimeric structures formed from the tautomers of 2-carboxyindan-1,3-dione are likely to coexist in the solid state. The dimers interconvert via intramolecular proton transfer in one of the tautomeric forms constituting the dimers. The energy barrier of the intramolecular proton transfer reaction is calculated as 5.82 kcal mol(-1) at the MP2/6-31++G level of theory.     

Radiochemical extraction investigation of the ion-association complex of Sb(V) with thiazolyl blue in strongly acidic solutions

The interaction between Sb(V) and Thiazolyl Blue (MTT) in 6M HCl has been studied by a radiochemical extraction method. It has been proved that the ion-association complex MTT(+) . SbCl(-)(6) is extracted. The constants characterizing its extraction into C(2)H(4)Cl(2) and a 1:1 C(2)H(4)Cl(2)/CHCl(3) Mixture have been determined.     

薄壁杆系结构的梁元分析模型

本文导出了用于薄壁杆系结构弹性分析的薄壁梁元分析模型，在空间梁元分析模型^[3]的基础上，采用了一种改进的位移模式，考察了薄壁杆件可能发生的拉压，剪切，弯曲，扭转和翘曲等各变形形式以及它们的耦合效应，得出了相应的单元形函数，同时从工程应变的定义出发，采用Taylor级数展开的方法，建立了单元的五阶近似正交变表达式，并建立了相应的薄壁单元刚度方程，从而得出了局部坐标系下单元刚度矩阵的显式，根据本文所导出的薄壁梁元分析模型，编制了相应的结构计算程序，通过算例验证了本文所推导的单元刚度矩阵，同时通过与传统空间梁元计算模型计算结果的比较，阐述了截面翘曲对薄壁杆系结构的影响。     

Theoretical and Experimental Vibrational Characterization of Biologically Active Nd(III) Complex

The neodymium(III) complex of orotic acid (HOA) was synthesized and its structure determined by means of analytical and spectral analyses. Detailed vibrational analysis of HOA, sodium salt of HOA, and Nd(III)–OA systems based on both the calculated and experimental spectra confirmed the suggested metal–ligand binding mode. Significant differences in the IR and Raman spectra of the complex were observed as compared to the spectra of the ligand. The calculated vibrational wavenumbers, including IR intensities and Raman scattering activities, for the ligand and its Nd(III) complex were in good agreement with the experimental data. The vibrational analysis performed for the studied species, orotic acid, sodium salt of orotic acid, and its Nd(III) complex helped to explain the vibrational behaviour of the ligand’s vibrational modes, sensitive to interaction with Nd(III). In this paper we also report preliminary results about the cytotoxicity of the investigated compounds. The cytotoxic effects of the ligand and its Nd(III) complex were determined using the MTT method on different tumour cell lines. The screening performed revealed that the tested compounds exerted cytotoxic activity upon the evaluated cell lines.     

Determination of the cation-chelating potential of C-methylthiolated beta-lactams and their sulfones by electrospray ionization mass spectrometry

The chelation potential of highly lipophilic C-dimethylthiolated monocyclic beta-lactams was examined using electrospray ionization mass spectrometry (ESI-MS). The metal salts NaCl, KCl, CaCl2, ZnCl2, Cu(NO3)2, CdSO4, MnCl2, and Mg(NO3)2 were used for the analysis. The K+ adducts of the compounds studied were more responsive in ESI analysis, compared to their Na+ adducts, regardless of the oxidation state of the sulfur (in the methylthio or the sulfone groups) and the type of the group adjacent to the lactam carbonyl. Opening of the beta-lactam ring, leading to formation of a chargeable N-atom, had little to no effect on the K+ adduct formation. Interactions of the methylthio group with the divalent zinc ion were also observed.