Engagement of CF3 Group in N-H center dot center dot center dot F-C Hydrogen Bond in the Solution State: NMR Spectroscopy and MD Simulation Studies

Unambiguous evidence for the engagement of CF3 group in N-H center dot center dot center dot F-C hydrogen bond in a low polarity solvent, the first observation of its kind, is reported. The presence of such weak molecular interactions in the solution state is convincingly established by one and two-dimensional H-1, F-19, and natural abundant N-15 NMR spectroscopic studies. The strong and direct evidence is derived by the observation of through-space couplings, such as, (1h)J(FH), (1h)J(FN), and (2h)J(FF), where the spin polarization is transmitted through hydrogen bond. In an interesting example of a molecule containing two CF3 groups getting simultaneously involved in hydrogen bond, where hydrogen bond mediated couplings are not reflected in the NMR spectrum, F-19-F-19 NOESY experiment yielded confirmatory evidence. Significant deviations in the strengths of (1)J(NH), variable temperature, and the solvent induced perturbations yielded additional support. The NMR results are corroborated by both DFT calculations and MD simulations, where the quantitative information on different ways of involvement of fluorine in two and three centered hydrogen bonds, their percentage of occurrences, and geometries have been obtained. The hydrogen bond interaction energies have also been calculated.

Polymer solar cells: design of materials by donor-acceptor approach

A brief overview of our group research activities is given and the concept of donor acceptor is described for the development of conjugated polymers for optoelectronic devices. In particular, a new family of conjugated polymers based on dithienopyrrole has been synthesized to demonstrate the concept of donor-acceptor. The dithienopyrrole was coupled to benzodithiophene via Stille coupling to obtain two low band gap polymers P5a and P5b having -C18H37 and -2-ethylhexyl alkyl chain respectively. Both the polymers exhibit absorption within the solar spectrum with an optical band gap below 2 eV. Atomic force microscopy revealed that both the polymers form smooth film with roughness of 2.4 nm and photoluminescence measurement of polymer/fullerene derivative blend film suggests effective dissociation of exciton.

Hot deformation behavior of Ni-Fe-Ga-based ferromagnetic shape memory alloy - A study using processing map

Ni-Fe-Ga-based alloys form a new class of ferromagnetic shape memory alloys (FSMAs) that show considerable formability because of the presence of a disordered fcc gamma-phase. The current study explores the deformation processing of this alloy using an off-stoichiometric Ni55Fe59Ga26 alloy that contains the ductile gamma-phase. The hot deformation behavior of this alloy has been characterized on the basis of its flow stress variation obtained by isothermal constant true strain rate compression tests in the 1123-1323 K temperature range and strain rate range of 10(-3)-10 s(-1) and using a combination of constitutive modeling and processing map. The dynamic recrystallization (DRX) regime for thermomechanical processing has been identified for this Heusler alloy on the basis of the processing maps and the deformed microstructures. This alloy also shows evidence of dynamic strain-aging (DSA) effect which has not been reported so far for any Heusler FSMAs. Similar effect is also noticed in a Ni-Mn-Ga-based Heusler alloy which is devoid of any gamma-phase. (C) 2014 Elsevier Ltd. All rights reserved.

Gás natural : uma importante alternativa energética para o Brasil

Consultoria Legislativa - Área XII - Recursos Minerias, Hídricos e Energéticos.

气-液两相流界面迁移现象的数值模拟研究

借助于Level Set函数,建立了气-液两相的统一控制方程组,并在交错网格中进行离散.用两种格式,即Superbee-TVD格式和5阶WENO格式求解Level Set函数的输运方程,用SIMPLER算法的思想对主流场控制方程的求解方法进行改进.数值实验结果表明,在求解Level Set的控制方程时,5阶WENO方法比Superbee-TVD格式的结果更准确;用改进的数值算法可成功实现对密度比大于1 000/1的气-液两相流界面迁移问题的数值模拟.对几种典型大密度比气-液两相流问题的计算结果与实际问题的物理规律完全一致,验证了该方法的有效性和可靠性.

Influence of HCl on CO and NO emissions in combustion

The influence of HCl on CO and NO emissions was experimentally investigated in an entrained flow reactor (EFR) and an internally circulating fluidized bed (ICFB). The results in EFR show the addition of HCl inhibits CO oxidation and NO formation at 1073 K and 1123 K. At the lower temperature (1073 K) the inhibition of HCl becomes more obvious. In ICFB, chlorine-containing plastic (PVC) was added to increase the concentration of HCl during the combustion of coal or coke. Results show that HCl is likely to enhance the reduction of NO and N2O. HCl greatly increases CO and CH4 emission in the flue gas. A detailed mechanism of CO/NO/HCl/SO2 system was used to model the effect of HCl in combustion. The results indicate that HCl not only promotes the recombination of radicals O, H, and OH, but also accelerates the chemical equilibration of radicals. The influence of HCl on the radicals mainly occurs at 800-1200 K. (C) 2009 Elsevier Ltd. All rights reserved.

Manipulating spectral anomalies of focused pulses in a medium with electromagnetically induced transparency

We study the possibility of manipulating the focusing properties of a medium with electromagnetically induced transparency. In the focal region of focused ultraslow light pulses, the spectral anomalous behaviors can be actively modified by varying the control field intensity. Unlike the case in free space, we find in slow light focusing that the spectrum bandwidth of the incident field needed to produce observable spectral changes can be reduced by several orders. Numerical simulations with accessible parameters clearly show that spectral anomalies of focused mu s pulses are observable.

水热法白宝石晶体和籽晶界面研究

用分光光度计研究发现水热法白宝石晶体和籽晶界面使晶体透过率降低，用大视场偏光显微镜和原子力显微镜分析了该界面的包裹物分布以及界面的显微结构。结果表明平行于(1123)面的籽晶和生长层晶体界面包裹物含量少。界面的缺陷主要来自于晶格畸变及生长初期的温场不稳定所引起的结构缺陷，这也是引起晶体透过率下降的主要因素。

Las ocupaciones rupestres en el fin de la Antigüedad. Los materiales cerámicos de Los Husos (Laguardia, Alava)

Homenaje a Ignacio Barandiarán Maestu / coord. por Javier Fernández Eraso, Juan Santos Yanguas.