Synthesis and computational study of two new glycoluril clips containing benzocrown ether side walls

Two new glycoluril-derived molecular clips containing benzocrown ether side walls have been synthesized via reaction of a glycoluril scaffold with two bromomethylated benzocrown ethers. The molecular geometry of their most stable structures were investigated with density functional theory at the B3LYP level of theory using STO-3G, 6-31G, and 6-311G basis sets. Then based on the obtained computer-optimized structures, the binding properties of one clip with some 5-substituted resorcinols have been calculated.     

Nanofluid in Hydrophilic State for EOR Implication Through Carbonate Reservoir

More than 50% of oil is trapped in petroleum reservoirs after applying primary and secondary recovery methods for removal. Thus, to produce more crude oils from these reservoirs, different enhanced oil recovery (EOR) approaches should be performed. In this research, the effect of hydrophilic nanoparticles of SiO₂ at 12 nm size, in (EOR) from carbonate reservoir is systematically investigated. Using this nanoparticle, we can increase viscosity of the injection fluid and then lower the mobility ratio between oil and nanofluid in carbonate reservoirs. To this end, a core flooding apparatus was used to determine the effectiveness and robustness of nanosilica for EOR from carbonate reservoirs. These experiments are applied on the reservoir carbonate core samples, which are saturated with brine and oil that was injected with nanoparticles of SiO₂ at various concentrations. The output results depict that, with increasing nanoparticle concentration, the viscosity of the injection fluid increases and results in decreased mobility ratio between oil and nanofluid. The results confirm that using the nanoparticle increases the recovery. Also, increasing the nanoparticle concentration up to 0.6% increases the ultimate recovery (%OOIP), but a further increase to 1.0 does not have a significant effect.     

BSA optimization and dosimetric assessment for an electron linac based BNCT of deep‐seated brain tumors

A study was conducted to investigate a photoneutron spectrum based on a 25 MeV electron linac for treatment of deep-seated brain tumors in the context of boron neutron capture therapy (BNCT). Based on a series of Mont Carlo N-Particle simulations, tungsten and uranium with optimized geometry were selected as the most appropriate converters for (e,γ) and (γ,n) reactions, respectively. The final optimized photoneutron source yield was 5.78 × 10¹³ n/s/mA, which is a high value for these kinds of sources. A beam shaping assembly (BSA) for the proposed neutron source containing optimal moderators, filter, reflector, and collimator was simulated. Results showed that using this BSA enables us to meet International atomic energy agency recommended figures of merit at the BSA beam port. Also, the calculated in-phantom figures of merit and dose evaluation results via a simulated head phantom confirmed that the designed neutron source and its related BSA configuration can potentially treat deep-seated brain tumors in BNCT framework. In the present study, some in-phantom figures of merit such as advantage depth, advantage depth dose rate, advantage ratio, and treatment time are 7.6 cm, 0.7 Gy/min, 4.2, and 17.8 min, respectively.     

Iranian chemist’s efforts to provide various effective methods for the synthesis of xanthenes

Xanthenes and their derivatives as very important classes of organic compounds are key structural elements of many biologically active compounds. These materials are important heterocyclic nucleus of various dyes and drugs. Because of their wide range of pharmacological, industrial and synthetic applications, many methods for the preparation of xanthenes are reported in the literature. In recent years, among the other chemists, introduction of new methods for the preparation of these types of compounds has attracted the attention of Iranian chemists. The result of these efforts is the introduction of appropriate, effective and efficient methods. In this paper, we have a brief review on these methods and their main advantages and important applicabilities.     

Synthesis,crystal structure,and electrochemical properties of Ni(II) and Cu(II) complexes with two unsymmetrical N2O2 Schiff base ligands

Nickel(II) and copper(II) complexes of two unsymmetrical tetradentate Schiff base ligands [Ni(Me-salabza)] (1), [Cu(Me-salabza)] (2) and [Ni(salabza)] (3), {H₂salabza = N,N′-bis[(salicylidene)-2-aminobenzylamine] and H₂Me-salabza = N,N′-bis[(methylsalicylidene)-2-aminobenzylamine]}, have been synthesized and characterized by elemental analysis and spectroscopic methods. The crystal structures of 2 and 3 complexes have been determined by single crystal X-ray diffraction. Both copper(II) and nickel(II) ions adopt a distorted square planar geometry in [Cu(Me-salabza)] and [Ni(salabza)] complexes. The cyclic voltammetric studies of these complexes in dichloromethane indicate the electronic effects of the methyl groups on redox potential.     

Removal and preconcentration of lead(II), cadmium(II) and chromium(III) ions from wastewater samples using surface functionalized magnetite nanoparticles

The potential removal and preconcentration of lead(II), cadmium(II), and chromium(III) ions from wastewaters were investigated and explored. Magnetite nanoparticles were chemically modified with p-nitro aniline. The aniline-coated magnetite nanoparticles (ANMNPs) were fully characterized by FT-IR, XRD, SEM, and TEM measurements. Batch studies were performed to address various experimental parameters for the removal and determination of these ions. ANMNPs showed high tendency to investigated metal ions, in this order: Cr(III) > Cd(II) > Pb(II), owing to the strong contribution of surface loaded aniline. The potential applications of ANMNPs adsorbent for removal and preconcentration of Pb(II), Cr(III), and Cd(II) from wastewaters as well as drinking tap water samples were successfully accomplished giving recovery values of (98–101 %), without any noticeable interference of the wastewater or drinking tap water matrices.     

Theoretical investigation of functionalized fullerene nano carrier drug delivery of fluoxetine

In recent years, fullerene nanoparticles have received extensive attention due to their unique physical and chemical properties. Properly modified fullerene nanoparticles have excellent biocompatibility and significant anti-tumor activity and anti-depression, which makes them have broad application prospects in the field of cancer anti-depression. The present study used the density functional theory (DFT) calculations to perform a theoretical examination of the interaction of fluoxetine (F) as medicine with the functionalized fullerene O and NO (F–O and F–NO surface in gas phase physiological media. According to DFT calculations, adsorption energies were ?3396.6350645, ?3540.2952907, ?6778.526894, and ?6952.251487 kJ for F/P complexes (fullerene O and NO (F–O and F–NO surface) respectively, proposing the possibility of the adsorption process of F molecule onto the fullerene surface concerning the energetic perspective. Calculations of electronic parameters aimed at determining the molecule's reactivity. Bandgap of F–O and F–NO were 0.03715, 0.04328 respectively, by this value we can recognize the reactivity of complexes.     

The economic viability of a thermal power plant: a case study

Journal of Thermal Analysis and Calorimetry - The present paper deals with the economic viability of a coal-fired power plant (CFPP) situated in the northern part of India. The plant with a...     

Energy and exergy analysis of a novel turbo-compounding system for supercharging and mild hybridization of a gasoline engine

Journal of Thermal Analysis and Calorimetry - Number of hybrid vehicles has increased around the world significantly. Automotive industry is utilizing the hybridization of the powertrain system to...     

Lensless diffractive imaging using tabletop coherent high-harmonic soft-X-ray beams

We present the first experimental demonstration of lensless diffractive imaging using coherent soft x rays generated by a tabletop soft-x-ray source. A 29 nm high harmonic beam illuminates an object, and the subsequent diffraction is collected on an x-ray CCD camera. High dynamic range diffraction patterns are obtained by taking multiple exposures while blocking small-angle diffraction using beam blocks of varying size. These patterns reconstruct to images with 214 nm resolution. This work demonstrates a practical tabletop lensless microscope that promises to find applications in materials science, nanoscience, and biology.