Calculations of dynamic dipole polarizabilities of Li and Na atoms in debye plasma using the model potential technique

The effects of Debye plasma on the frequency‐dependent polarizabilities of Li and Na atoms are investigated using symplectic algorithm within the framework of the pseudostate summation technique. Dynamic dipole polarizabilities of Li (2s ²S) and Na(3s ²S) as functions of scaled number density of the plasma electrons for arbitrary plasma temperature are presented. Screening effects on the resonance frequencies are also presented. In free‐atomic cases, our calculated results are comparable with the reported theoretical and experimental predictions. © 2012 Wiley Periodicals, Inc.     

New basis sets for the evaluation of interaction‐induced electric properties in hydrogen‐bonded complexes

Interaction‐induced static electric properties, that is, dipole moment, polarizability, and first hyperpolarizability, of the CO? (HF)_n and N₂? (HF)_n, n = 1–9 hydrogen‐bonded complexes are evaluated within the finite field approach using the Hartree–Fock, density functional theory, Møller–Plesset second‐order perturbation theory, and coupled cluster methods, and the LPol‐n (n = ds, dl, fs, fl) basis sets. To compare the performance of the different methods with respect to the increase of the complex size, we consider as model systems linear chains of the complexes. We analyze the results in terms of the many‐body and cooperative effects. © 2012 Wiley Periodicals, Inc.     

ClF-分子离子的结构与势能函数

采用单、双取代包括三重激发的二次组态相互作用[QCISD(T)]方法和单、双取代包括非迭代三重激发的耦合簇理论[CCSD(T)]方法, 结合相关一致基组aug-cc-pVXZ (X=D, T, Q, 5)对基态³⁵ClF^-和³⁷ClF^- (X²Σ⁺)分子离子进行了结构优化计算. 对CCSD(T)方法的计算结果用四种方法分别外推至基组极限, 得到了体系在基组极限的平衡结构常数. 在CCSD(T)/aug-cc-pVXZ (X=D, T, Q, 5)理论水平进行了单点能扫描. 对扫描计算结果进行基组外推并用Murrell-Sorbie 势能函数拟合得到了体系的解析势能函数表达式, 并进一步得到了³⁵ClF^-和³⁷ClF^-的光谱常数. 拟合所得势能曲线准确地再现了其离解能和平衡结构特征. 对ClF 中性自由基采用完全相同的理论方法进行了计算. 所得结果与有关文献中的实验结果符合得很好, 而且在一定程度上证明了将该理论方法应用于ClF^-分子离子的计算是合适而可靠的. ClF 自由基的优化计算结果还被用于计算其电子亲和能.ClF^-的垂直解离能也同时计算得出. 基于ClF^-的结构优化和单点能扫描计算结果, 通过求解核运动的径向薛定谔方程, 得到了无转动³⁵ClF^-和³⁷ClF^-(X²Σ⁺)的全部振动态及相应的分子常数.     

Robust sampled‐data H∞ control for mechanical systems

This article addresses the issue of robust sampled‐data control for a class of uncertain mechanical systems with input delays and linear fractional uncertainties which appear in all the mass, damping, and stiffness matrices. Then, a novel Lyapunov–Krasovskii functional is constructed to obtain sufficient conditions under which the uncertain mechanical system is robustly, asymptotically stable with disturbance attenuation level about its equilibrium point for all admissible uncertainties. More precisely, Schur complement and Jenson's integral inequality are utilized to substantially simplify the derivation of the main results. In particular, a set of sampled‐data controller is designed in terms of the solution of certain linear matrix inequalities that can be solved effectively using available MATLAB software. Finally, a numerical example with simulation result is provided to show the effectiveness and less conservativeness of the proposed sampled‐data control scheme. © 2014 Wiley Periodicals, Inc. Complexity 20: 19–29, 2015     

Cu-promoted single-pot intramolecular esterification of C-3 functionalized azetidin-2-one: an efficient diastereoselective access to azido-/amino-aza-lactones

A facile, single pot diastereoselective access to seven and eight membered aza-heterocycles was developed by using β-lactam-synthon approach. The developed protocol does not involve the typical intricacies viz. the use of expensive transition metal catalysts and high boiling solvents, associated with the convenient protocols.     

Developing Thermodynamic Micellization Approach to Model Asphaltene Precipitation Behavior

An little known yet significant issue in petroleum production processes in petroleum reservoirs is asphaltene precipitation/deposition. Asphaltene has not only a fuzzy and vague nature but it also can cause detrimental problems like reservoir blockage and, as a result, low oil recovery. To tackle this issue, many researchers have attempted to monitor asphaltene behavior versus thermodynamic conditions. A thermodynamic micellization approach is implemented in this work to describe asphaltene precipitation behavior for two sample fluids from Iranian reservoirs. First, the basic structures of the addressed approach and different contributions to Gibbs free energy of micellization proposed by Victorov and Firoozabadi (VF) are demonstrated. Second, a detailed sensitivity analysis with respect to the model parameters is performed by utilizing a new calculation strategy. Finally, a comparison between the predicted precipitation curve and the experimental one is illustrated; moreover, comparing our results with those reported by Victorov proves the superiority of the new strategy over the conventional one. The significance of this study shows the effect of each micellization parameter on the asphaltene precipitation behavior curve and illustrates the ability of the micellization approach evolved by VF in monitoring the effect of pressure on asphaltene precipitation using the new calculation procedure. Outcomes from this study could couple with commercial reservoir simulation software to improve precision and integrity for designing robust and effective production units.     

Development and validation of high-performance liquid chromatography method for analysis of β-CCT and its related substances

Compound 2β-carbomethoxy-3β-(4-chlorophenyl)tropane (β-CCT) is a key intermediate for the synthesis of some clinical dopamine transporter (DAT) imaging agents. Potential impurities from synthesis process of β-CCT and degradation during storage might have detrimental effect on the final imaging agents. Thus, it is necessary to guarantee the quality of β-CCT. In this study, a rapid, sensitive and accurate high-performance liquid chromatography (HPLC) method was developed and validated for the analysis of β-CCT and its related substances. The chromatographic separation was achieved on a reverse-phase phenomenex? Gemini C18 column with an isocratic mobile phase consisted of methanol, water and TFA (30:70:0.1 v/v/v). The flow rate was 1.0 mL/min at 30 °C and samples were monitored at 220 nm. The method was validated concerning system suitability, linearity, accuracy, precision, specificity, robustness and stability. The limit of detection (LOD) and the limit of quantification (LOQ) of β-CCT were 0.5 and 1.5 μg/mL, respectively. The linearity range of β-CCT was 1.5–450 μg/mL with a good linear correlation coefficient (R² = 0.9999) between the peak response and concentration. Specificity investigation through forced degradation experiments displayed that β-CCT was stable in acidic, thermal and photolytic degradation conditions, but significantly unstable in alkaline and oxidative conditions. With the developed chromatographic method, possible impurity α-CCT from synthetic process and potential degradation products could be well separated from β-CCT. Good recovery and precision were manifested in the assay method. These results indicated that the present method would be suitable for not only the quality assurance of β-CCT in regular production sample assays but also the monitoring and determination of its related substances.     

Jute stick extract assisted hydrothermal synthesis of zinc oxide nanoflakes and their enhanced photocatalytic and antibacterial efficacy

In this paper, we used green and hydrothermal methodology to prepare zinc oxide (ZnO) nanoflakes (NFs) with jute stick extract (J–ZnO NFs) as growth substrate. The prepared materials were characterized using different analytical techniques including ultraviolet–visible spectroscopy (UV–vis), X-ray diffraction (XRD), field emission scanning electron microscopy (FESEM), transmission electron microscopy (TEM), thermogravimetric analysis (TGA), fourier transform infrared (FTIR) spectroscopy, and X-ray photoelectron spectroscopy (XPS). The characteristic absorption peak for ZnO NFs and J–ZnO NFs were observed from the UV–vis spectrum at 373 and 368 nm respectively. The hexagonal wurtzite crystal structure of ZnO NFs and J–ZnO NFs was confirmed by XRD analysis. FESEM and TEM analyses of synthesized J–ZnO NFs confirmed their NFs shape and collectively flower-like structure formation by the assembly of NFs of J–ZnO on cellulose of jute stick extract substrate. The FTIR analysis revealed the functional groups of jute stick extract biomolecules, mainly cellulose, are responsible for the formation of collectivel flower like J–ZnO NFs structure. The XPS analysis revealed the surface and chemical compositions (Zn, C, and O) of J–ZnO NFs. The photocatalytic performance of ZnO NFs and J–ZnO NFs samples was carried out by the degradation of methylene blue (MB) dye solution under UV light irradiation. The degradation efficiency of ZnO NFs and J–ZnO NFs was obtained 79 % and 89 %, respectively, for 5 h. Notably, the degradation efficiency of the J–ZnO NFs was 98 % after 8 h of irradiation, which is very inspiring. The both NFs exhibited first-order kinetics with MB photodegradation. We also examined the possible antibacterial activity of both samples against Escherichia coli (E. coli) pathogens, which demonstrated a significant result with a 17 mm and 19 mm zone of inhibition by ZnO NFs and J–ZnO NFs respectively.