Synthesis of corrected multi-wavelength spectrometers for atmospheric trace gases

The method for synthesis of corrected three-wavelengths spectrometers for trace gas components of atmo- sphere on the basis of development of mathematical model has been suggested. The classification table for possible structures of corrected spectrometers is considered. The synthesis allows to reveal some new variants for development of three-wavelength spectrometers for trace gas components of atmosphere. For experimental checkup of achieved theoretical results, a laboratory pattern of three-wavelength spectrome- ter is developed and tested.     

Numerical study of coal particle ignition in air and oxy-atmosphere

The ignition and combustion of coal particles are investigated numerically under conventional and oxy-fuel atmospheres. Devolatilization is computed using the chemical percolation devolatilization (CPD) model. The CPD model is coupled with a Lagrangian particle tracking method in the framework of a multiphysics, multiscale Navier–Stokes solver. Combustion in the gas phase is described using finite rate chemistry. The numerical results for ignition are compared with available experimental data and a remarkably good agreement is observed. The effect on flame ignition of the different phases characterizing the release of volatile gases is assessed. These different phases manifest themselves in two distinct peaks in the devolatilization rate and it is observed that ignition can occur during the first volatile release or on the onset of the second, depending on the particle size and gas temperature. It is found that an increase of ignition delay time in oxy-atmosphere compared to the air case is related to the depletion of radicals that react with the abundant carbon dioxide of the oxy-atmosphere, while the increased heat capacity of the mixture does not play a role.     

Multi-spectroscopic and HPLC Studies of the Interaction Between Estradiol and Cyclophosphamide With Human Serum Albumin: Binary and Ternary Systems

Drug resistance is a phenomenon that frequently impairs a proper treatment of infections and cancer with chemotherapy. Multidrug efflux transporters extrude structurally dissimilar organic compounds often providing resistance to multiple toxic chemotherapeutic agents. The quantitative analysis of drug efflux requires measuring the affinity of ligands. In this work, the interaction between cyclophosphamide (Cyc) and estradiol (ES) with human serum albumin (HSA) was studied by fluorescence polarization, circular dichroism and high-performance liquid chromatography (HPLC) under physiological conditions (pH = 7.4). Gradual addition of HSA led to a marked increase in fluorescence polarization. Our assays indicated that the protein was bound to these drugs with different K _d. Also, the Hill coefficient showed a simple drug binding process with no cooperativity. Circular dichroism results revealed the occurrence of conformational changes in HSA molecules by the binding of Cyc and ES. The protein binding of the drug was studied by HPLC. Our results indicated that the drug was bound to the protein and that the presence of a second drug affected the interaction and resistance between the first drug and the protein.     

Use of TLC and UV–Visible Spectrometry for Fingerprinting of Dietary Supplements

We have studied dietary supplements containing sea-buckthorn (Hippophae rhamnoides), bilberry (Vaccinium myrtillus), and cranberry (Vaccinium vitis-idaea) by use of thin-layer chromatography (TLC), image analysis, and UV–visible spectroscopy. The results were subjected to multivariate techniques, for example cluster analysis (CA), principal-components analysis (PCA), and linear discriminant analysis (LDA). Evaluation of the discriminating power of TLC coupled with digital image analysis for characterization of the supplements was performed by use of chemometrics. Zero-order, first-order, and normalized zero-order UV–visible spectra of extracts of fruit and dietary supplements were digitized and used in the chemometric analysis. To increase the relevance of the study, the dietary supplement extracts were compared with extracts of the natural fruit. Results obtained by application of CA, PCA, and PCA–LDA to the chromatograms suggest the possibility of discrimination among dietary supplements on the basis of the raw material used for their preparation.

     

A convenient synthesis of 2-aminocyclohex-1-ene-1-carboxylic esters by FeCl3/SiO2 nanoparticles as robust and efficient catalyst

A simple and green method has been developed for the synthesis of 2-aminocyclohex-1-ene-1-carboxylic esters through a one-pot three-component condensation reaction of primary amines, ethyl acetoacetate and chalcones using FeCl3/SiO2 nanoparticles in ethanol. This method has several advantages such as high to excellent product yields in short time, using an inexpensive and reusable catalyst and available starting material.     

基于等效单元概念的梁结构损伤定位方法

研究目的是为梁结构提供一种基于等效单元概念的新损伤定位方法. 区分刚度损伤和质量损伤两种情况, 分别对连续梁和简支梁给出了具体的损伤定位方法. 利 用的具体指标是支座反力和跨中位移. 文中的新方法都可以得到以小区间表示的损伤位置结 果, 有效性得到了数值模拟算例和模型实验的验证.     

Adsorption of sarin and chlorosarin onto the Al12N12 and Al12P12 nanoclusters: DFT and TDDFT calculations

This study provides details of the electronic and optical structures and binding energies of sarin (SF) and chlorosarin (SC) with Al–N and Al–P surfaces of Al₁₂N₁₂ and Al₁₂P₁₂ nanoclusters in the gas phase. The adsorption mechanism of SF and SC on these nanoclusters containing the Al³⁺ central cation was studied. Optimized geometries and thermodynamic parameters of SF and SC adsorption complexes were calculated. SF and SC are chemisorbed on these nanoclusters because of the formation of PO···Al bonds. The chemical bond is formed between an oxygen atom of SF and SC and an aluminum atom of fullerene-likes (chemisorption). However, the binding energies of the complexes with the Al₁₂N₁₂ nanocluster are larger than these values for the Al₁₂P₁₂ nanocluster. The interaction enthalpy and Gibbs free energy of all studied systems were found to be negative. We can conclude that SF and SC will be adsorbed preferably on Al₁₂N₁₂ nanocluster.     

Synthesis of Long‐Circulating,Backbone Degradable HPMA Copolymer–Doxorubicin Conjugates and Evaluation of Molecular‐Weight‐Dependent Antitumor Efficacy

Backbone degradable, linear, multiblock N‐(2‐hydroxypropyl)methacrylamide (HPMA) copolymer–doxorubicin (DOX) conjugates are synthesized by reversible addition–fragmentation chain transfer (RAFT) polymerization followed by chain extension via thiol‐ene click reaction. The examination of molecular‐weight‐dependent antitumor activity toward human ovarian A2780/AD carcinoma in nude mice reveals enhanced activity of multiblock, second‐generation, higher molecular weight conjugates when compared with traditional HPMA copolymer–DOX conjugates. The examination of body weight changes during treatment indicates the absence of non‐specific adverse effects.

     

High-performance numerical algorithms and software for subspace-based linear multivariable system identification

Basic algorithmic and numerical issues involved in subspace-based linear multivariable discrete-time system identification are described. A new identification toolbox—SLIDENT—has been developed and incorporated in the freely available Subroutine Library in Control Theory (SLICOT). Reliability, efficiency, and ability to solve industrial identification problems received a special consideration. Two algorithmic subspace-based approaches (MOESP and N4SID) and their combination, and both standard and fast techniques for data compression are provided. Structure exploiting algorithms and dedicated linear algebra tools enhance the computational efficiency and reliability. Extensive comparisons with the available computational tools based on subspace techniques show the better efficiency of the SLIDENT toolbox, at comparable numerical accuracy, and its capabilities to solve identification problems with many thousands of samples and hundreds of parameters.     

Mathematical modeling of flow and kinetics in a reactor for dilute-acid hydrolysis of cellulose particles

Amathematical model to simulate the dilute-acid hydrolysis process of cellulose particles is presented. In this model, the mass is treated as a mixture of different components. A test case is considered for which transport equations for components are developed and solved together with the momentum equation for the fluid flow. To solve the model equations, a commercially available flow solver was used. All input data were taken from previously published works. For the small static mixer considered as test geometry, the result, in terms of the conversion of the cellulose particles, was reasonable. With input parameters that are relevant to a plant-size reactor, the model can be used to predict the conversion of both cellulose and hemicellulose particles.