Structures,g-tensors,and hyperfine coupling constants of L-α-alanine radicals in radiation dosimetry: An ab initio molecular dynamics simulation study

Alanine is used as a transfer standard dosimeter for gamma ray and electron beam calibration. An important factor affecting its dosimetric response is humidity which can lead to errors in absorbed dose calculations. Ab initio molecular dynamics calculations were performed to determine the environmental effects on the electron paramagnetic resonance (EPR) parameters of L-α-alanine radicals in acidic and alkaline solutions. A new result, not dissimilar to the closed-shell amino acid molecule alanine, is that the non-zwitterionic form of the alanine radical is the stable form in the gas phase while the zwitterionic neutral alanine radical is not a stable structure in the gas phase. Geometric and EPR parameters of radicals in both gas and solution phases are found to be dependent on hydrogen bonding of water molecules with the polar groups and on dynamic solvation. Calculations on the optimized free radicals in the gas phase revealed that for the neutral radical, hydrogen bonding to water molecules drives a decrease in the magnitudes of g-tensor components g _xx and g _yy without affecting neither g _zz component nor the hyperfine coupling constants (HFCCs). The transfer from the gas to solution phase of the alanine radical anion is accompanied with an increase in the spin density on the carboxylic group's oxygen atoms. However, for the neutral radical, this transfer from gas to solution phase is accompanied with the decrease in the spin density on oxygen atoms. Calculated isotropic HFCCs and g-tensor of all radicals are in good agreement with experiment in both acidic and alkaline solutions.     

Synthesis of acetamides via oxidative C–C bond cleavage of ketones catalyzed by Cu-immobilized magnetic nanoparticles

Copper supported on magnetite nanoparticles modified with environmentally friendly ligand tricine was devised for synthesis of acetamides via C–C oxidative cleavage of ketones with amines. The catalyst was characterized using different techniques, including Fourier transform infrared, X-ray diffraction, scannin electron microscopy, vibrating sample magnetometry, thermogravimetric analysis, and energy dispersive x-ray spectroscopy. The protocol showed relatively high yields of acetamide products. Furthermore, the magnetic recovery of the catalyst rendered the overall process fast and efficient. It was used in the reaction for six consecutive cycles with negligible loss of catalytic activity. This research is the first report of application of magnetic nanocatalysts for synthesis of acetamides from ketones of low activity through a C–C bond cleavage strategy.     

Experimental design for estimation of the distribution of the convective heat transfer coefficient for a bubbly impinging jet

Journal of Thermal Analysis and Calorimetry - In this study, a two-dimensional inverse algorithm is developed to determine the heat transfer coefficient distribution of a two-phase air–water...     

Hybrid thermal management of lithium-ion batteries using nanofluid,metal foam,and phase change material: an integrated numerical–experimental approach

Safety issues of Li-ion batteries imposed by unfavorable thermal behavior accentuate the need for efficient thermal management systems to prevent the runaway conditions. To that end, a hybrid thermal management system is designed and further investigated numerically and experimentally in the present study. The passive cooling system is fabricated by saturating copper foam with paraffin as the phase change material (PCM) and integrated with an active cooling system with alumina nanofluid as the coolant fluid. Results for various Reynolds numbers and different heating powers indicate that the hybrid nanofluid cooling system can successfully fulfill safe operation of the battery during stressful operating conditions. The maximum time in which all PCM field is changed to the liquid phase is defined as the onset of the stressful conditions. Therefore, the start time of stressful conditions at 41 W and Re 420 is increased from 3700 s with nanofluid composed of 1% volume fraction nanoparticles (VF-1%) to 4600 s with nanofluid VF-2% during high current discharge rates. Nanofluid cooling extends the operating time of the battery in comparison with the water-based cooling system with 200-s (nanofluid with volume fraction of 1%) and 900-s (nanofluid with volume fraction of 2%) increases in operating time at Reynolds of 420. Using nanofluid, instead of water, postpones the onset of paraffin phase transition effectively and prolongs its melting time which consequently leads to a decrease in the rate of temperature rise.

     

Synthesis,characterization and application of a novel nanorod-structured organic–inorganic hybrid material as an efficient catalyst for the preparation of aminouracil derivatives

Research on Chemical Intermediates - In this work, a novel nanorod-structured organic–inorganic hybrid material namely nanorod-[SiO2-Pr-Im-SO3H][TFA] (N-[SPIS][TFA]) has been synthesized, and...