Prediction of rheological behavior of MWCNTs–SiO2/EG–water non-Newtonian hybrid nanofluid by designing new correlations and optimal artificial neural networks

In this paper, at the first, new correlations were proposed to predict the rheological behavior of MWCNTs–SiO₂/EG–water non-Newtonian hybrid nanofluid using different sets of experimental data for the viscosity, consistency and power law indices. Then, based on minimum prediction errors, two optimal artificial neural network models (ANNs) were considered to forecast the rheological behavior of the non-Newtonian hybrid nanofluid. One hundred and ninety-eight experimental data were employed for predicting viscosity (Model I). Two sets of forty-two experimental data also were considered to predict the consistency and power law indices (Model II). The data sets were divided to training and test sets which contained respectively 80 and 20% of data points. Comparisons between the correlations and ANN models showed that ANN models were much more accurate than proposed correlations. Moreover, it was found that the neural network is a powerful instrument in establishing the relationship between a large numbers of experimental data. Thus, this paper confirmed that the neural network is a reliable method for predicting the rheological behavior of non-Newtonian nanofluids in different models.

     

Interplay of structural dynamics and electronic effects in an engineered assembly of pentacene in a metal–organic framework

Charge carrier mobility is an important figure of merit to evaluate organic semiconductor (OSC) materials. In aggregated OSCs, this quantity is determined by inter-chromophoric electronic and vibrational coupling. These key parameters sensitively depend on structural properties, including the density of defects. We have employed a new type of crystalline assembly strategy to engineer the arrangement of the OSC pentacene in a structure not realized as crystals to date. Our approach is based on metal–organic frameworks (MOFs), in which suitably substituted pentacenes act as ditopic linkers and assemble into highly ordered π-stacks with long-range order. Layer-by-layer fabrication of the MOF yields arrays of electronically coupled pentacene chains, running parallel to the substrate surface. Detailed photophysical studies reveal strong, anisotropic inter-pentacene electronic coupling, leading to efficient charge delocalization. Despite a high degree of structural order and pronounced dispersion of the 1D-bands for the static arrangement, our experimental results demonstrate hopping-like charge transport with an activation energy of 64 meV dominating the band transport over a wide range of temperatures. A thorough combined quantum mechanical and molecular dynamics investigation identifies frustrated localized rotations of the pentacene cores as the reason for the breakdown of band transport and paves the way for a crystal engineering strategy of molecular OSCs that independently varies the arrangement of the molecular cores and their vibrational degrees of freedom.

Pentacene assembled into 1D arrays using a metal–organic framework (MOF) approach. This cofacial packing motif, which is not present in pentacene bulk, shows an interesting interplay of band-like and hopping-type transport.     

(11)C] Carbon monoxide in selenium-mediated synthesis of (11)C-carbamoyl compounds

Using either amines, amino alcohols, or alcohols in selenium-mediated synthesis with [(11)C]carbon monoxide, 3 ureas, 6 carbamates, and 1 carbonate were labeled. Tetrabutylammonium fluoride ((TBA)F) was discovered to form a soluble and reactive complex with selenium and drastically increase the radiochemical yields. Of the selected carbamoyl compounds, one was a receptor ligand, one was an enzyme inhibitor, and one was a muscular relaxant pharmaceutical. The (11)C-target compounds were obtained in radiochemical yields ranging from low to almost quantitative and with specific radioactivity up to 1300 GBq/micromol. The radiochemical purity of the final products exceeded 98%. In one case, the corresponding (13)C-substituted compound was produced to verify the position of the (11)C-label. In a typical experiment starting with 16.4 GBq [(11)C]carbon monoxide, 7.0 GBq of LC-purified 5-phenyl-1,3-oxazolidin-[2-(11)C]-2-one was obtained within 20 min from start of the carbonylation reaction (84% decay-corrected radiochemical yield). The presented approach is an interesting alternative to the use of [(11)C]phosgene in labeling chemistry.     

Silica triflate as an efficient reagent for the solvent-free synthesis of coumarins

Silica triflate,as a new silica-based reagent,can be used for the efficient synthesis of 4-substituted coumarins via a Pechmann reaction under solvent-free reaction conditions.All reactions were performed at 80℃in good to high yields.     

A simple one-pot procedure for the direct conversion of alcohols into alkyl nitriles using TsIm

A convenient and efficient one-pot preparation of nitriles from alcohols using N-(p-toluenesulfonyl)imidazole (TsIm) is described. In this method, treatment of alcohols with a mixture of NaCN, TsIm and triethylamine in the presence of catalytic amounts of tetra-n-butylammonium iodide (TBAI) in refluxing DMF furnishes the corresponding alkyl nitriles in good yields. This methodology is highly efficient for various structurally diverse alcohols with selectivity for ROH: 1° > 2° > 3°.     

A green,efficient and recyclable poly(4-vinylpyridine)-supported copper iodide catalyst for the synthesis of coumarin derivatives under solvent-free conditions

Poly(4-vinylpyridine)-supported copper iodide is reported as a green, efficient and recyclable catalyst for the synthesis of coumarin derivatives by the Pechmann reaction under solvent-free conditions. This catalyst can be recovered by simple filtration and recycled up to eight consecutive runs without any loss of their efficiency.     

Reducing negative effects of quadratic norm regularization on image reconstruction in electrical impedance tomography

Employing the conventional quadratic norm to regularize the inverse problem in electrical impedance tomography often stabilizes the solution at the expense of imposing some smoothness on the reconstructed image. This study proposes a novel multi-regularized approach in order for quadratic norm regularization to reduce its deleterious effects on the reconstructed image. The amounts of regularization exerted on the finite elements over the mesh are not kept constant, but are changed depending on either the sensitivity of the boundary measurements to the finite elements, or the anomaly positioning. The results show that the proposed schemes appreciably improve the image with regard to spatial resolution, artifact, and shape preservation. These schemes considerably reduce the unappealing sensitivity of the inverse solution to the regularization parameter changes as well.     

A group contribution method for estimation of glass-transition temperature of 1,3-dialkylimidazolium ionic liquids

Glass-transition temperature (T _g) of ionic liquids (ILs) plays a key role in assessment of their potential for electrolyte application purposes. In this communication, a new group contribution model is presented for the prediction of the T _g of 1,3-dialkylimidazolium, a class of ILs, which has great potentialities to serve as electrolyte. To develop this model, the contribution of ILs’ anions and cations is separately considered. This simple model shows a low average relative deviation of 1.94 % for a data set including 109 experimental glass-transition temperature.