Wave packet dynamics of nonlinear Gazeau–Klauder coherent states of a position-dependent mass system in a Coulomb-like potential

AD = 1 position-dependent mass approach to constructing nonlinear quantum states for a modified Coulomb potential is used to generate Gazeau–Klauder coherent states. It appears that their energy eigenvalues are scaled down by the quantum number and the nonlinearity coefficient. We study the basic properties of these states, which are found to be undefined on the whole complex plane, and some details of their revival structure are discussed.     

Assessment of bone calcium and phosphorus content using micro X‐ray fluorescence spectrometry (μ‐EDXRF): effects of long‐term cadmium poisoning

This study assesses whether the concentrations of biologically important elements in bones are altered by long‐term consumption of cadmium (Cd)‐contaminated water. Heavy metal poisoning has significant impact on humans, and pollutants such as Cd are often found at high concentrations in waterways. Twelve Sprague Dawley rats consumed water with 50 p.p.m. Cd (Cd group), and another 12 consumed normal water (control group). Six subjects from each group were sacrificed after 2 weeks and the others after 4 weeks. Spectra were acquired from the femur by using the EDAX Eagle III micro‐XRF setup, and quantitative calculations were performed by using the fundamental parameter method to determine the concentrations of elements. A bone calcium/phosphorus concentration ratio (Ca/P) of 2.07 ± 0.001 is observed in the spectra from control subjects after 2 weeks and 2.07 ± 0.001 after 4 weeks. In Cd subjects, Ca/P after 2 weeks is 2.04 ± 0.001 and after 4 weeks is 1.97 ± 0.003. Statistically significant differences are obtained when comparing controls with Cd subjects at both time points and when comparing Cd subjects at both time points. Cadmium poisoning significantly affects bone Ca and P concentrations, increasing the likelihood of osteoporosis and other bone diseases. Copyright © 2016 John Wiley & Sons, Ltd.     

Experimental determination of counterflow ignition temperatures and laminar flame speeds of C2–C3 hydrocarbons at atmospheric and elevated pressures

Experimental data were acquired for: (1) the ignition temperatures of nitrogen–diluted ethylene and propylene by counterflowing heated air for various strain rates and system pressures up to 7 atm; (2) the laminar flame speeds of mixtures of air with acetylene, ethylene, ethane, propylene, and propane, deduced from an outwardly propagating spherical flame in a constant-pressure chamber, for extensive ranges of lean-to-rich equivalence ratio and system pressure up to 5 atm. These data, respectively, relevant for low- to intermediate-temperature ignition chemistry and high-temperature flame chemistry, were subsequently compared with calculated results using a literature C₁–C₃ mechanism and an ethylene mechanism. Noticeable differences were observed in the comparison for both mechanisms, and sensitivity analyses were conducted to identify the reactions of importance.     

A molecular dynamics investigation of dynamical heterogeneity in supercooled water

We investigate the presence of dynamical heterogeneity in supercooled water with molecular dynamics simulations using the new water model proposed by Mahoney and Jorgensen [M.W. Mahoney, W.L. Jorgensen J. Chem. Phys. 112, 8910 (2000)]. Prompted by recent theoretical results [J.P. Garrahan, D. Chandler, Phys. Rev. Lett. 89, 35704 (2002)] we study the dynamical aggregation of the least and the most mobile molecules. We find dynamical heterogeneity in supercooled water and string-like dynamics for the most mobile molecules. We also find the dynamical aggregation of the least mobile molecules. The two kinds of dynamical aggregation appear however to be very different. Characteristic times are different and evolve differently. String-like motions appear only for the most mobile molecules, a result predicted by the facilitation theory. The aggregation of the least mobile molecules is more organized than the bulk while the opposite is observed for the most mobile molecules.     

Stable vortex-bright-soliton structures in two-component Bose-Einstein condensates

We report the numerical realization of robust two-component structures in 2D and 3D Bose-Einstein condensates with nontrivial topological charge in one component. We identify a stable symbiotic state in which a higher-dimensional bright soliton exists even in a homogeneous setting with defocusing interactions, due to the effective potential created by a stable vortex in the other component. The resulting vortex-bright-solitons, generalizations of the recently experimentally observed dark-bright solitons, are found to be very robust both in the homogeneous medium and in the presence of external confinement.     

Flame speed and self-similar propagation of expanding turbulent premixed flames

In this Letter we present turbulent flame speeds and their scaling from experimental measurements on constant-pressure, unity Lewis number expanding turbulent flames, propagating in nearly homogeneous isotropic turbulence in a dual-chamber, fan-stirred vessel. It is found that the normalized turbulent flame speed as a function of the average radius scales as a turbulent Reynolds number to the one-half power, where the average radius is the length scale and the thermal diffusivity is the transport property, thus showing self-similar propagation. Utilizing this dependence it is found that the turbulent flame speeds from the present expanding flames and those from the Bunsen geometry in the literature can be unified by a turbulent Reynolds number based on flame length scales using recent theoretical results obtained by spectral closure of the transformed G equation.     

Comprehensive Mechanism for CO Electroreduction on Dual-Atom-Catalyst-Anchored N-Doped Graphene

Carbon neutrality has drawn increasing attention for realizing the carbon cyclization and reducing the greenhouse effect. Although the C1 products, such as CO, can be achieved with a high Faraday efficiency, the targeted production of C2 fuels as well as the mechanism have not been systematically investigated. In this work, we carry out a first-principles study to screen dual-atom catalysts (DACs) for producing C2 fuels through the electrocatalytic carbon monoxide reduction reaction (e-CORR). We find that methanol, ethanol and ethylene can be produced on both DAC−Co and DAC−Cu, while acetate can be achieved on DAC−Cu only. Importantly, methanol and ethylene are preferred on DAC−Co, while acetate and ethylene on DAC−Cu. Furthermore, we show that the explicit solvent can enhance the adsorption and influence the protonation steps, which subsequently affects the protonation and dimerization behavior as well as the performance and selectivity of e-CORR on DACs. We further demonstrate that the C−C coupling is easy to be formed and stabilized if the Integrated Crystal Orbital Hamilton Population (ICOHP) is low because of the low energy barrier. Our findings provide not only guidance on the design of novel catalysts for e-CORR, but an insightful understanding on the reduction mechanism.     

Coupling of CpCr(CO)3 and heterocyclic dithiadiazolyl radicals. synthetic, x-ray diffraction, dynamic NMR, EPR, CV, and DFT studies

The reaction of the 1,2,3,5-dithiadiazolyls (4-R-C(6)H(4)CN(2)S(2))(2) (R = Me, 2a; Cl, 2b; OMe, 2c; and CF3, 2d) and (3-NC-5-tBu-C(6)H(3)CN(2)S(2))(2) (2e) with [CpCr(CO)(3)](2) (Cp = eta(5)-C(5)H(5)) (1) at ambient temperature respectively yielded the complexes CpCr(CO)(2)(eta(2)-S(2)N(2)CC(6)H(4)R) (R = 4-Me, 3a; 4-Cl, 3b; 4-OMe, 3c; and 4-CF(3), 3d) and CpCr(CO)(2)(eta(2)-S(2)N(2)CC(6)H(3)-3-(CN)-5-(tBu)) (3e) in 35-72% yields. The complexes 3c and 3d were also synthesized via a salt metathesis method from the reaction of NaCpCr(CO)(3) (1B) and the 1,2,3,5-dithiadiazolium chlorides 4-R-C(60H(4)CN(2)S(2)Cl (R = OMe, 8c; CF(3), 8d) with much lower yields of 6 and 20%, respectively. The complexes were characterized spectroscopically and also by single-crystal X-ray diffraction analysis. Cyclic voltammetry experiments were conducted on 3a-e, EPR spectra were obtained of one-electron-reduced forms of 3a-e, and variable temperature 1H NMR studies were carried out on complex 3d. Hybrid DFT calculations were performed on the model system [CpCr(CO)(2)S(2)N(2)CH] and comparisons are made with the reported CpCr(CO)(2)(pi-allyl) complexes.     

Specificity of sites within eight-membered ring zeolite channels for carbonylation of methyls to acetyls

The acid-catalyzed formation of carbon-carbon bonds from C1 precursors via CO insertion into chemisorbed methyl groups occurs selectively within eight-membered ring (8-MR) zeolite channels. This elementary step controls catalytic carbonylation rates of dimethyl ether (DME) to methyl acetate. The number of O-H groups within 8-MR channels was measured by rigorous deconvolution of the infrared bands for O-H groups in cation-exchanged and acid forms of mordenite (M,H-MOR) and ferrierite (H-FER) after adsorption of basic probe molecules of varying size. DME carbonylation rates are proportional to the number of O-H groups within 8-MR channels. Na+ cations selectively replaced protons within 8-MR channels and led to a disproportionate decrease in carbonylation turnover rates (per total H+). These conclusions are consistent with the low or undetectable rates of carbonylation on zeolites without 8-MR channels (H-BEA, H-FAU, H-MFI). Such specificity of methyl reactivity upon confinement within small channels appears to be unprecedented in catalysis by microporous solids, which typically select reactions by size exclusion of bulkier transition states.     

Novel Synthesis and Properties of Smart Core-Shell Microgels

A new method has been developed to prepare smart microgels that consist of well-defined temperature-sensitive cores with pH-sensitive shells. The microgels were obtained directly from aqueous graft copolymerization of N-isopropylacrylamide and N,N′-methylenebisacrylamide from water-soluble polymers containing amino groups such as poly(ethyleneimine) and chitosan. The gel diameters ranged from 300 to 400 nm with narrow size distribution. The unique core-shell nanostructures exhibited tuneable responses to pH and temperature.