Ilyas, HamnaAslam, ShamimQureshi, Muhammad TauseefAlam, Noor...
8页
查看更多>>摘要：According to the recent investigations on transition metal oxides it is shown that they have exceptional thermoelectric and optical properties. In this context, present study reports the effect of Mg doping on the electronic, thermoelectric, and optical properties of CeO2 , through experimental and DFT calculations. These results are obtained, supposedly due to the ability of ceria nanoparticles to rapidly store and release oxygen, as it acts as an oxygen buffer. Further optimization can be expected by doping Mg which can increase the electrical conductivity of the ceria nanoparticles, thereby increasing the figure of merit. Effect of Mg can also be seen in the electronic and optical behavior of ceria nanoparticles as the band-structure of the system changes. All these changes result in thermoelectric figure of merit approaching to 2 +/- 0.2 at room temperature and above.
查看更多>>摘要：Macroscopic, soft bilayer spin crossover@polymer actuators were fabricated by a blade casting technique using [Fe(NH(2)trz)(3)]SO4 spin crossover particles embedded in a P(VDF-TrFE) matrix. Incorporation of silver flakes in the second layer allowed for electro-thermal actuation via Joule heating. The speed and amplitude of the actuator bending movement, resulting from the expansion/contraction of the spin crossover particles on heating/ cooling, were tested for different particle concentrations (15, 25, 33 and 50 wt%) under both open-and closed loop controls. The capability of the actuators to embark charge and to follow a sinusoidal position was also investigated.
Penyazkov, GlebSkripnikov, Leonid V.Oleynichenko, Alexander V.Zaitsevskii, Andrei V....
4页
查看更多>>摘要：We estimate the effect of the tensor parity nonconserving (PNC) interaction in the (TaO+)-Ta-181 molecular cation. It can be used to probe the unknown quadrupole distribution of the neutrons inside the Ta nucleus. To this end, we evaluate the constant which characterizes this interaction using the relativistic Fock space coupled cluster theory for electronic structure modelling. The (3)delta(1) state of the TaO+ cation which can be used to measure the PNC effect is found to be the ground one in agreement with the previous theoretical study.
查看更多>>摘要：A quick and one-pot method for the green synthesis of gold nanoparticles (AuNPs) using small amounts of aqueous extract of Helicteres isora L. fruit has been developed. The results showed that by increasing the reaction temperature from ambient to 95 degrees C, the time required to synthesize AuNPs was reduced significantly. The SEM image clearly showed the formation of spherical AuNPs with narrow diameter distributions in the range of 6-25 nm. AuNPs exhibited excellent free radical scavenging activity (IC50 = 4.98 +/- 0.03 mu g mL(-1)) in a short time due to their large surface area.
Wadamori, HijiriLee, Ji HaYabuki, AkihiroTachibana, Tomoyuki...
6页
查看更多>>摘要：Copper sulfide films were synthesized via a simple calcination process using self-reducible pastes of copper formate, amine and sulfur with various ratios of sulfur to copper formate at less than 200 degrees C. The film was a mixture of CuS and Cu1.8S. CuS alone was synthesized from the paste with sulfur ratios of 1.1 at 140 degrees C and 1.2 at 160 degrees C. Analysis of the crystal size of the film revealed the formation of CuS particles via calcination of the paste, which was followed by evaporation of the sulfur in CuS, which resulted in a transformation to Cu1.8S.
查看更多>>摘要：DLPNO-CCSD(T-0) calculations coupled with the exact diagonalization of spin Hamiltonian matrix elucidated two right (R)-opened hydroxide (OH-)-inserted structures with the intermediate spin (IS) (S = 3), left (L)-opened OH- and water-inserted structures with IS (S = 3) and left (L)-opened oxo-inserted structures with the high spin (HS) (S = 6) state. Multiple intermediates in the S-3 state revealed by DLPNO-CCSD(T-0) are compatible with the EPR and XFEL results for the S-3 state of photosystem II.
Al-Otaibi, Jamelah S.Mary, Y. SheenaMary, Y. ShymaSoman, Sreejit...
7页
查看更多>>摘要：Pyrazole is one the most promising nitrogen containing chemical groups with pharmacological effects. The solvation effects, spectroscopic analysis and molecular dynamics (MD) simulations with reactivity analysis of 1{3-(4-chlorophenyl)-5-[4-(propan-2-yl)phenyl]-4.5-dihydro-1H-pyrazol-1-yl}-butan-1-one (CPB) are reported. The solvation energies were calculated via solvation model based on density (SMD) model in solvents, all of the values obtained were negative, a comparison of the predicted values suggests that all solvents may be preferable for CPB solubilization except water. Root mean square fluctuations of the whole C-alpha atom of 5BST at a function of 100 ns time scale displayed less deviation indicating very stable and compact protein ligand complex.
查看更多>>摘要：A time-dependent density functional theory is used to study photochemical properties and endogenous hypochlorous acid (HClO) recognition mechanism of a reported fluorescent probe (Chem. Sci. 2019, 10, 3715). Upon the addition of HClO, an intramolecular hydrogen bond in the oxidation product of the probe flattens the molecular geometry and leads to an excited-state proton transfer (ESPT) process, which increases the fluorescence wavelength. Frontier orbital analysis verifies that intramolecular charge transfer is the primary driving force for the ESPT process of the oxidation product. An excited-state potential energy scan further confirmed that ESPT is a spontaneous process without an energy barrier.
查看更多>>摘要：This article proposes a novel decamethonium bromide (DATB)-assisted hydrothermal method to synthesize highly dispersed Ru/functionalized CMK-3 catalyst for catalytic wet air oxidation (CWAO) of ammonia. The proposed strategy anchors RuCl62- onto the electropositive DAT (decyltrimethylammonium ion)-modified CMK3-N support. As a consequence, the aggregation of Ru nanoparticles during high temperature treatment is inhibited by the electrostatic interaction between the Ru species and CMK-3-N-DTA as well as the isolation effect of carbon deposits. The DMH-AH catalyst exhibits superior activity and selectivity for ammonia nitrogen removal than the reference catalyst synthesized via traditional impregnation method.
查看更多>>摘要：Inspired by the latest deeds of nanomaterials and their novel features in science and engineering sectors, a detailed mathematical model is presented to investigate an unsteady magneto-buoyancy-driven flow of a nonNewtonian (Casson model) chemically bonded hybrid nano liquid (copper-titania/water-ethylene glycol mixture) streaming through a gyrating channel with fluctuating wall temperature and concentration confined by the porous regime. Hybridized nanoparticles (copper-titania) are dispersed into the water-ethylene glycol mixture (vol.60-40%) hybrid base Casson liquid. Hall currents, porous resistance, thermal radiation, and Dufour impacts are hypothesized in the flow system. This model's governing partial differential equations are derived from the generic laws of conservation of momentum, energy, and mass. These derived equations are rendered dimensionless by incorporating the normalization variables and parameters. The solutions of the dimensionless transport equations are realized in the closed-form followed by an analytical approach. The stipulated graphs and tables are designed to scrutinize the physical and theoretical upshots of a variety of essential system parameters on the critical dynamical functions or variables. Our simulation results based on set parameters disclose that Hall currents have a propensity to accelerate the fluid flow in the vertical direction and lessen the magnitude of the fluid velocity along the cross-flow direction. Amplifying frequency parameter recommends a diminution in the temperature and concentration profiles. The pattern of streamlines, heatlines, and masslines is drawn to envisage the flow and transport features in the gyrating channel. The novelty of this thermal model is that significance of rotating hybrid suspension and dominating magnetic field along with Hall currents is identified. Due to the rotation of the system, the flow is noticeably amended by the centrifugal and Coriolis forces. The present model is, of course, of great practical and technological importance, for example, chemical engineering, material science, mineral and cleaning oils manufacturing, and plastic and polymer industries.
NSTL
Elsevier