DFT and TD-DFT study of benzene and borazines containing chromophores for DSSC materials

In this investigation, we have designed a series of benzene and borazines containing chromophores for employing in dye-sensitized solar cells (DSSCs). The optimized structures and photo-physical properties of these molecules have been explored by using the density functional theory method (B3LYP/6-311++G(d,p)). These dyes consist of electron-donor (benzene, borazine, fluorinated borazine) and -acceptor/anchoring (tricyanovinyl), connected by the π-conjugated linker as an electron spacer. The Natural Bond Orbital (NBO) analysis has also been employed for studying the origin of charge transfer. The time-dependent density functional theory (TD-DFT) method has also been used to calculate the electronic absorption spectra of these molecules. The maximum absorption wavelengths assign to HOMO → LUMO transition. The electronic coupling constant, electron injection and light harvesting efficiency have been computed by first principle researches. This revealed that the studied molecules would be efficient photosensitizers.     

Relationship between Activation Energy of Thermolysis and Friction Sensitivity of Cyclic and Acyclic Nitramines

The knowledge of sensitiveness of an energetic compound to friction stimuli is important to ensure the safety of people and protection of property during shipment. The information on sensitivity to friction is considered very valuable for nitramines, which show relatively higher sensitivity with respect to the other classes of secondary explosives. This study presents a novel general simple model for prediction of the relationship between friction sensitivity and activation energy of thermolysis of cyclic and acyclic nitramines on the basis of their molecular structures. This methodology assumes that friction sensitivity of an energetic compound with general formula C_aH_bN_cO_d can be expressed as a function of activation energy of thermolysis and the contribution of specific molecular structural parameters. For 21 nitramines with different molecular structures, the new correlation has the root mean square and the average standard deviations of 14.2 and 17.8 N, respectively, as compared to experimental values. The proposed new method is also tested for further 8 nitramines containing complex molecular structures, which gives good predictions.     

Numerical analysis of effect of nanofluid and fin distribution density on thermal and hydraulic performance of a heat sink with drop-shaped micropin fins

Journal of Thermal Analysis and Calorimetry - In the present study, the effect of nanofluid and distribution density of fin on thermal–hydraulic performance of a heat sink with drop-shaped...     

Sensitive Quantification of Carboxylic Acid Metabolite of Clopidogrel in Human Plasma by LC with UV Detection

A rapid LC method with UV detection was developed for the quantification of carboxylic acid metabolite of clopidogrel in human plasma. Following a simple protein precipitation using a mixture of methanolic solution of ZnSO₄, the analyte and commercially available internal standard were separated using a mobile phase of water–acetonitril (85:15, v/v) adjusted to pH 3.5 on a Chromolith C18 column at a flow rate of 2.5 mL min^?1 with a total retention time of 4 min. Linearity was verified over the range of 20–3,000 ng mL^?1 where the LOQ was 20 ng mL^?1. This method was applied in a pharmacokinetic study.     

Nonlinear thermoelasticity,vibration, and stress wave propagation analyses of thick FGM cylinders with temperature-dependent material properties

In the present paper, nonlinear thermoelasticity, vibration, and stress wave propagation analyses of thick-walled cylinders made of functionally graded materials with temperature-dependent properties are performed. In contrast to researches accomplished so far, a third-order Hermitian finite element formulation is employed to guarantee both radial displacement and normal stress continuities, improve the accuracy, and prevent virtual wave source formations at the mutual boundaries of the elements. Stress wave propagation, reflection, and interference under impulsive mechanical loads in thermal environments are also studied. In contrast to the common procedure, the cylinder is not divided into isotropic sub-cylinders. Therefore, artificial wave reflections from the hard interfaces are avoided. Time variations of the temperatures, displacements, and stresses due to the dynamic loads are determined by solving the resulted highly nonlinear governing equations using an updating iterative time integration scheme and over-relaxation and under-relaxation techniques. A comprehensive sensitivity analysis includes effects of the volume fraction indices, dimensions, and temperature-dependency of the material properties is performed. Results reveal the significant effect of the temperature-dependency of the material properties on the transient stress distribution and elastic wave propagation and reflection phenomena. Interesting phenomena are noticed; among them the oblique wave formations during the wave propagation. Since examples of the present field are rare in literature, the extracted results may serve as reference results for future comparisons.     

Central composite design with the help of multivariate curve resolution in loadability optimization of RP‐HPLC to scale‐up a binary mixture

Chromatographic method development for preparative targets is a time‐consuming and subjective process. This can be particularly problematic because of the use of valuable samples for isolation and the large consumption of solvents in preparative scale. These processes could be improved by using statistical computations to save time, solvent and experimental efforts. Thus, contributed by ESI‐MS, after applying DryLab software to gain an overview of the most effective parameters in separation of synthesized celecoxib and its co‐eluted compounds, design of experiment software that relies on multivariate modeling as a chemometric approach was used to predict the optimized touching‐band overloading conditions by objective functions according to the relationship between selectivity and stationary phase properties. The loadability of the method was investigated on the analytical and semi‐preparative scales, and the performance of this chemometric approach was approved by peak shapes beside recovery and purity of products.