Sharif Digital Repository

A simple and green route to synthesis of (4 or 5)-aryl-2-aryloyl-(1H)-imidazoles is described. Two isomers can tautomerize to each other by the heat absorption. The tauto-isomerization process was studied by NMR technique. Acidity and stability of products were studied using B3LYP method. © 2009 Elsevier Ltd. All rights reserved  

Herein, we demonstrate a facile low temperature approach to prepare a gel polymer electrolyte (GPE) based on the triiodide/iodide redox couple in a quasi-solid-state dye-sensitized solar cell (DSSC). Only one polymeric agent (i.e., hydroxypropyl cellulose (HPC)) is used for the preparation of a non-volatile GPE system for the standard liquid electrolyte containing 1-methyl-3-propylimidazolium iodide (MPII). The prepared GPE completely penetrates into a TiO2 photoanode at room temperature due to the uniform distribution of Ti, Ru and I elements in the cross-section of the electrode, forming an interpenetrating GPE/TiO2 network to access all dye molecules. The GPE with the optimum HPC : MPII... 

Due to its high discharge capacity, low cost, and good safety, LiNi0.5Co0.2Mn0.3O2 (NCM 523) is regarded as a promising cathode material for the next-generation of lithium-ion batteries. However, poor cycling stability and rate capability are the main disadvantages of the NCM 523 cathode material. In this work, SiO2 single layer-coated and reduced graphene oxide (outer)/SiO2 (inner) double layer-coated NCM 523 have been prepared by a facile wet chemical method. Field emission scanning electron microscopy (FESEM), energy dispersive X-ray (EDX) analysis, transmission electron microscopy (TEM), Raman spectroscopy and Fourier transform infrared (FTIR) spectroscopy results confirm that NCM 523... 

We have investigated the pathways of stability for NHCs derived from azole, di-azole, n-tetrazole, and ab-tetrazole (1a, 2a, 3a, and 4a, respectively), at the M06/6-311++G** level of theory. Optimization and vibrational frequency calculations of ground states (GS) and transition states (TS) are performed to identify Gibbs free energies and nature of stationary points, respectively. Two possible pathways of stability for 1a-4a are compared and contrasted which entail dimerization through hydrogen bonding (HB) and covalent bonding (CB). The CB pathway comprises head to head (HH) and head to tail (HT) dimerizations. Plausible reaction profiles are illustrated for 1a-4a along with the mechanism... 

In this work we present results of density functional theory (DFT) calculations on dicopper patellamides and their affinity for molecular oxygen and carbonate. Patellamides are cyclic octapeptides that are produced by a cyanobacterium, and may show promise as therapeutics. Thus, carbonate binding to a dicopper patellamide center gives a stable cyclic octapeptide with a twist of almost 90°. The system exists in close-lying open-shell singlet and triplet spin states with two unpaired electrons in orthogonal σ* orbitals on each metal center. Subsequently, we replaced carbonate with dioxygen and found a stable Cu2(μ-O)2 diamond shaped patellamide core. In this structure the original dioxygen... 

Dilational and shear viscoelasticities are important properties of interfacial layers. These quantities are particularly relevant in all systems which contain a huge internal interfacial area such as foams and emulsions. Therefore, also the 3D rheological behavior of foams or emulsions studied by respective methods is superimposed by the 2D interfacial rheology.We report on recent developments in dilational and shear rheology from an experimental point of view as well as discuss the state of the art of the underlying theories. Examples of most relevant experiments are also presented and discussed. Although not yet extensively investigated, the links between bulk rheology of foams and... 

A thin film microextraction method using elecrospun magnetic polybutylene terephthalate nanofibers is developed and implemented to isolate some selected triazines. Due to the high mechanical stability of these nanofibers, they are repeatedly used under harsh magnetic stirring and ultrasonic conditions without any damage and structure degradation. The presence of magnetic nanoparticles within the nanofiber structure increases the extraction efficiency while the fibers could be collected by an external magnet. The synthesized nanocomposite showed strong affinity toward the selected analytes. Apart from the concentration of magnetic nanoparticles within the nanocomposite network, the effect of... 

The heat transfer characteristics and entropy generation rate of hybrid graphene-magnetite nanofluids under forced laminar flow that subjected to the permanent magnetic fields were investigated. For this purpose, a nanoscale reduced graphene oxide-Fe3O4 hybrid was synthesized by using graphene oxide, iron salts and tannic acid as the reductant and stabilizer. The thermophysical and magnetic properties of the hybrid nanofluid have been widely characterized and thermal conductivity has shown an enhancement of 11%. The experimental results indicated that the heat transfer enhancement of hybrid magnetite nanofluid compared to the case of distilled was negligible when no magnetic field was... 

To attain superior energy density concurrently with high power density, high-performance supercapacitors have been developed. Herein an innovative strategy has been adopted to fabricate unique binder-free electrodes composed of a unique porous structure of binary metal carbonate hydroxide nanomace-decorated hydrothermal porous carbon spheres (PCSs). Hierarchical nickel-cobalt carbonate hydroxide (NiCOCH) nanomaces, directly grown on PCSs, are used as positive electrodes for supercapacitors fabrication. Furthermore, Fe2O3@PCS composites, having benefits of highly reversible redox reaction in the negative potential window and highly porous structure, are employed as the negative electrode in... 

To attain superior energy density concurrently with high power density, high-performance supercapacitors have been developed. Herein an innovative strategy has been adopted to fabricate unique binder-free electrodes composed of a unique porous structure of binary metal carbonate hydroxide nanomace-decorated hydrothermal porous carbon spheres (PCSs). Hierarchical nickel-cobalt carbonate hydroxide (NiCOCH) nanomaces, directly grown on PCSs, are used as positive electrodes for supercapacitors fabrication. Furthermore, Fe2O3@PCS composites, having benefits of highly reversible redox reaction in the negative potential window and highly porous structure, are employed as the negative electrode in... 

In recent years, the importance of capturing CO2 has increased due to the necessity of minimizing climate change and the detrimental effects of CO2 emissions from industrial processes. CO2 absorption, as one of the most mature carbon capture technologies, has been improved by introducing nanosized particles into liquid absorbents. Nanofluids have been the subject of interest in many studies recently due to their tremendous impact on absorption. This review comprehensively examines the CO2 absorption behavior for nanofluids through the investigation of different absorption systems. Potential mechanisms for improving the absorption/regeneration performance of nanoabsorbents as well as the... 

A simple bio-conjugation procedure to surround a single horseradish peroxidase (HRP) enzyme molecule with dendritic polyester macromolecules (polyester-32-hydroxyl-1-carboxyl bis-MPA dendron, generation 5) was proposed. The characterization of resultant nanoparticles entitled HRP dendrozyme, was performed by transmission electron microscopy, dynamic light scattering, gel permeation chromatography and Fourier transform infrared spectroscopy. The results showed that HRP nanoparticles were spherical in shape and have an average size of 14 ± 2. nm in diameter. Furthermore, bio-conformational characterization of HRP dendrozyme was performed by means of circular dichroism and fluorescence... 

Gating of mechanosensitive (MS) channels is driven by a hierarchical cascade of movements and deformations of transmembrane helices in response to bilayer tension. Determining the intrinsic mechanical properties of the individual transmembrane helices is therefore central to understanding the intricacies of the gating mechanism of MS channels. We used a constant-force steered molecular dynamics (SMD) approach to perform unidirectional pulling tests on all the helices of MscL in M. tuberculosis and E. coli homologs. Using this method, we could overcome the issues encountered with the commonly used constant-velocity SMD simulations, such as low mechanical stability of the helix during... 

A series of g-C3N4-SnO2/TiO2 nanotubes/Ti plates were fabricated via simple dipping of TiO2 nanotubes/Ti in a solution containing SnCl2 and g-C3N4 nanosheets and finally annealing of the plates. Synthesized plates were characterized by various techniques. The SEM analysis revealed that the g-C3N4-SnO2 nanosheets with high physical stability have been successfully deposited onto the surface of TiO2 nanotubes/Ti plate. Photocatalytic activity was investigated using two probe chemical reactions: oxidative decomposition of acetic acid and oxidation of 2-propanol under irradiation. Antibacterial activities for Escherichia coli (E. coli) bacteria were also investigated in dark and under UV/Vis... 

Density functional theory (DFT) calculations were performed at the B3LYP level with a 6-311++G(d,p) basis set to systematically explore the geometrical multiplicity and binding strength for complexes formed by Li+, Na+, and K+ with cytidine and 2′-deoxycytidine. All computational studies indicate that the metal ion affinity (MIA) decreases from Li+ to Na+ and K+ for cytosine nucleosides. For example, for cytidine the affinity for the above metal ions are 79.5, 55.2, and 41.8 and for 2′-deoxycytidine, 82.8, 57.4, and 42.2 kcal/mol, respectively. It is also interesting to mention that linear correlations between calculated MIA values and the atomic numbers (Z) of the above metal ions were... 

During the last few decades, nanotechnology has established many essential applications in the biomedical field and in particular for cancer therapy. Not only can nanodelivery systems address the shortcomings of conventional chemotherapy such as limited stability, non-specific biodistribution and targeting, poor water solubility, low therapeutic indices, and severe toxic side effects, but some of them can also provide simultaneous combination of therapies and diagnostics. Among the various therapies, the combination of chemo- and photothermal therapy (CT-PTT) has demonstrated synergistic therapeutic efficacies with minimal side effects in several preclinical studies. In this regard,... 

Increasing energy demands for pollution-free and renewable energy technologies have stimulated intense research on the development of inexpensive, highly efficient, and stable non-noble metal electrocatalysts for oxygen evolution reaction (OER). In this study, a superior OER performance was achieved using a tri-metallic (Zn, Co, Ni) high-performance electrocatalyst. We successfully fabricated a peony-flower-like hierarchical ZnCo2O4 through an additive-free hydrothermal reaction followed by heat treatment. Then NiCo-LDH (layered double hydroxides) nano-flakes was electrodeposited on the ZnCo2O4/GCE surface to prepare NiCo-LDH/ZnCo2O4/GCE which was used as electrode for OER. The structure and... 

At present, nanoparticles are used for various biomedical applications where they facilitate laboratory diagnostics and therapeutics. More specifically for drug delivery purposes, the use of nanoparticles is attracting increasing attention due to their unique capabilities and their negligible side effects not only in cancer therapy but also in the treatment of other ailments. Among all types of nanoparticles, biocompatible superparamagnetic iron oxide nanoparticles (SPIONs) with proper surface architecture and conjugated targeting ligands/proteins have attracted a great deal of attention for drug delivery applications. This review covers recent advances in the development of SPIONs together...