Optimization and effect of wall conduction on natural convection in a cavity with constant temperature heat source: Using lattice Boltzmann method and neural network algorithm

Journal of Thermal Analysis and Calorimetry - In this paper, the natural convection (NC) of the Al2O3–H2O nanofluids (NFs) in a cavity with a heat source in its center is numerically...     

A review on the properties,preparation, models and stability of hybrid nanofluids to optimize energy consumption

Journal of Thermal Analysis and Calorimetry - These days, the importance of energy consumption has led scientists to optimize thermal devices. One of the solutions proposed for this purpose is...     

Experiments on the sputtering of neutral Cu2 dimers from Cu by Ar+ ions (60–300 eV)

A planar polycrystalline copper target was bombarded normally by Ar⁺ ions with energies ranging from 60 to 300 eV. in the source of a mass spectrometer. The neutral particles sputtered normally from the target were post-ionized and analyzed in the mass spectrometer. A thermionically sustained, magnetically confined low pressure arc plasma was used to supply the bombarding ions, and for post-ionization of the neutral sputtered species. It was found that the relative yields of the sputtered neutral post-ionized Cu₂ dimers are linearly proportional to S², where S is the total sputtering yield for Ar⁺ -Cu. The results support the recombination model for the formation of neutral dimers in sputtering.     

Organocopper-based magnetically recoverable and reusable nanocatalyst for efficient synthesis of novel 1,2,3-triazole-based sulfonamides in green medium

Research on Chemical Intermediates - We report robust green synthesis of novel 1,2,3-triazole-based sulfonamides bearing different motifs such as fluorine under click conditions in presence of a...     

Role of protein structure and the role of individual fingers in zinc finger protein–DNA recognition: a molecular dynamics simulation study and free energy calculations

Molecular dynamics and MM_GBSA energy calculations on various zinc finger proteins containing three and four fingers bound to their target DNA gave insights into the role of each finger in the DNA binding process as part of the protein structure. The wild type Zif 268 (PDB code: 1AAY) gave a ΔG value of ??76.1 (14) kcal/mol. Zinc fingers ZF1, ZF2 and ZF3 were mutated in one experiment and in another experiment one finger was cut and the rest of the protein was studied for binding. The ΔΔG values for the Zinc Finger protein with both ZF1 and ZF2 mutated was +?80 kcal/mol, while mutating only ZF1 the ΔΔG value was +?52 kcal/mol (relative to the wild type). Cutting ZF3 and studying the protein consisting only of ZF1 linked to ZF2 gave a ΔΔG value of +?68 kcal/mol. Upon cutting ZF1, the resulting ZF2 linked to ZF3 protein gave a ΔΔG value of +?41 kcal/mol. The above results shed light on the importance of each finger in the binding process, especially the role of ZF1 as the anchoring finger followed in importance by ZF2 and ZF3. The energy difference between the binding of the wild type protein Zif268 (1AAY) and that for individual finger binding to DNA according to the formula: ΔΔG_{linkers, otherstructuralfactors}?=?ΔG_zif268???(ΔG_F1+F2+F3) gave a value?=???44.5 kcal/mol. This stabilization can be attributed to the contribution of linkers and other structural factors in the intact protein in the DNA binding process. DNA binding energies of variant proteins of the wild type Zif268 which differ in their ZF1 amino acid sequence gave evidence of a good relationship between binding energy and recognition and specificity, this finding confirms the reported vital role of ZF1 in the ZF protein scanning and anchoring to the target DNA sequence. The role of hydrogen bonds in both specific and nonspecific amino acid-DNA contacts is discussed in relation to mutations. The binding energies of variant Zinc Finger proteins confirmed the role of ZF1 in the recognition, specificity and anchoring of the zinc finger protein to DNA.     

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.

     

Equilibrium geometry and electronic structure of benzylidene,arylethylidene, and heterocyclic arylidene malononitriles

The equilibrium geometry of some benzylidene, arylethylidene, and heterocyclic arylidene malononitriles has been calculated within the framework of the MNDO –MO formalism. Various structural factors are analyzed and discussed in terms of localized and delocalized MOS and π-interaction between methylene malononitrile (MMN) and aryl moieties. The possibility of charge transfer (CT ) from aryl to MMN moieties has been examined. The presence of a heterocyclic ring introduces a small perturbation into the MMN nuclear frame. p-Substituents have a pronounced effect on the magnitude and direction of the dipole moment. The variation of ionization potentials and bond order with the Hammet σ p are examined and a straight-line relationship is obtained. The correlation between physiological activity and quantum mechanical properties is analyzed in terms of heat of formation, ionization potential, dipole moment, and charge density on the aryl ring. © 1994 John Wiley & Sons, Inc.     

Solid catalysts for the production of fine chemicals: the use of natural phosphate alone and doped base catalysts for the synthesis of unsaturated arylsulfones

The inexpensive natural phosphate, both alone and doped with potassium fluoride, is a new basic catalyst for the synthesis of α,β-unsaturated arylsulfones. Activation by water and benzyltriethylammonium chloride has also been investigated. When using an ammonium salt, natural phosphate doped with potassium fluoride is an excellent solid support for the synthesis of α,β-unsaturated arylsulfones, leading to excellent yields in a few minutes.     

Anilinolysis of Picryl Benzoate Derivatives in Methanol: Reactivity,Regioselectivity, Kinetics,and Mechanism

The reaction of picryl benzoate derivatives 1a–g with aniline in methanol proceeds through CO? O and Ar? O bond cleavage pathways. Furthermore, the reactivity of these esters toward anilinolysis is correlated to the energy gap between highest occupied molecular orbital aniline and lowest unoccupied molecular orbital of each ester. The regioselectivity of acyl? oxygen versus aryl? oxygen cleavage is also discussed. The overall rate constants k_tot split into k_{CO? O} (the rate constant of acyl‐oxygen cleavage) and k_{Ar? O} (rate constant of aryl‐oxygen cleavage). The CO? O bond cleavage advances through a stepwise mechanism in which the formation of the tetrahedral intermediate is the rate‐determining step. The Ar? O bond cleavage continues through a S_NAr mechanism in which the departure of the leaving group from the Meisenheimer complex occurs rapidly after its formation in the rate‐determining step.