Study of reduction processes over cerium oxide surfaces with atomic hydrogen using ultra accelerated quantum chemical molecular dynamics

Ceria plays an important role in catalysis, due to its ability to store and release oxygen depending on the condition present in the catalyst environment. To analyze the role of ceria in catalytic reactions, it is necessary to know the details of the interaction of ceria surface with environmentally sensitive molecules. This study was conducted using ultra accelerated quantum chemical molecular dynamics. Its purpose was to investigate the reduction process of the (1 1 1) and (1 1 0) surfaces of ceria with atomic hydrogen as well as water desorption mechanisms from the surfaces. This simulation demonstrated that when a high-energy colliding hydrogen atoms are adsorbed on the ceria, it pulls up an O atom from the ceria surfaces and results in the formation of a H₂O molecule. This is the first dynamics simulation related to such reduction processes based on quantum chemistry.     

Efficient way for detection of alcohols using hollow core photonic crystal fiber sensor

Optical Review - In this study, a simple hollow core hexagonal structured photonic crystal fiber is offered and analyzed to discern commonly used different type of alcohols in our daily life. The...     

The Quantum-Classical Comparison of the Arrival-Time Distribution Through the Probability Current

We consider the arrival time distribution defined through the quantum probability current for a Gaussian wave packet representing free particles in quantum mechanics in order to explore the issue of the classical limit of arrival time. We formulate the classical analogue of the arrival time distribution for an ensemble of free particles represented by a phase space distribution function evolving under the classical Liouville's equation. The classical probability current so constructed matches with the quantum probability current in the limit of minimum uncertainty. Further, it is possible to show in general that smooth transitions from the quantum mechanical probability current and the mean arrival time to their respective classical values are obtained in the limit of large mass of the particles.     

Analytical computation of the eigenvalues and eigenvectors in DT-MRI

In this paper a noniterative algorithm to be used for the analytical determination of the sorted eigenvalues and corresponding orthonormalized eigenvectors obtained by diffusion tensor magnetic resonance imaging (DT-MRI) is described. The algorithm uses the three invariants of the raw water spin self-diffusion tensor represented by a 3 x 3 positive definite matrix and certain math functions that do not require iteration. The implementation requires a positive definite mask to preserve the physical meaning of the eigenvalues. This algorithm can increase the speed of eigenvalue/eigenvector calculations by a factor of 5-40 over standard iterative Jacobi or singular-value decomposition techniques. This approach may accelerate the computation of eigenvalues, eigenvalue-dependent metrics, and eigenvectors especially when having high-resolution measurements with large numbers of slices and large fields of view.     

Design of highly nonlinear dispersion flattened hexagonal photonic crystal fibers for dental optical coherence tomography applications

In this paper, we propose a highly nonlinear dispersion flattened hexagonal photonic crystal fiber (HNDF-HPCF) with nonlinear coefficients as large as 57.5W⁻¹ km⁻¹ at 1.31 μm wavelength for dental optical coherence tomography (OCT) applications. This HNDF-HPCF offers not only large nonlinear coefficient but also very flat dispersion slope and very low confinement losses. Using these characteristics of our proposed PCF, it is shown through simulations by using finite difference method with an anisotropic perfectly matched boundary layer that this PCF offers the efficient supercontinuum (SC) generation for dental OCT applications at 1.31 μm wavelength using a picosecond pulse easily produced by commercially available less expensive laser sources. Coherent length of light source using SC is found 10 μm and the spatial resolutions in the depth direction for dental applications of OCT are found about 6.1 μm for enamel and 6.5 μm for dentin.     

Impedance spectroscopy and investigation of conduction mechanism in BaMnO3 nanorods

BaMnO₃ nanorods were synthesized at 200 °C and atmospheric pressure using the composite-hydroxide mediated method. X-ray diffraction, scanning electron microscopy and energy dispersive X-ray spectroscopy were used to investigate the structure, size, morphology, phase purity and elemental composition of BaMnO₃ nanorods. Electrical characterization of BaMnO₃ pellet was performed at 300-400 K and in the frequency range 200 Hz-2 MHz. Temperature dependence of AC conductivity suggests that the BaMnO₃ pellet behaves as a semiconducting material and conduction across the pellet can be explained by the correlated barrier hopping model. Impedance analysis was performed using the equivalent circuit model (R₁Q₁C₁)(R₂C₂) and it suggests a single relaxation process in the BaMnO₃ pellet at a particular temperature. The analysis reveals that the BaMnO₃ pellet behaves like an n-type semiconductor material due to the presence of oxygen vacancies and some disorder. Modulus spectroscopy also supports the impedance results.     

Electrogravitational stability of oscillating streaming fluid cylinder

The electrogravitational instability of on oscillating streaming fluid cylinder under the action of the selfgravitating, capillary and electrodynamic forces has been discussed. The model is governed by the Mathieu second order integro-differential equation. Some limiting cases are recovering from the present general one. The capillary force is destabilizing in a small axisymmetric domain 0<x<1 and stabilizing otherwise. In the absence of electric fields, we found that the model is unstable in a small domain while it is selfgravitating stable in all other domains. The presence of the electric field led to the presence of a great number of stable waves. The electric field has a strong stabilizing influence on the selfgravitating instability of the model. The capillary force has a strong destabilizing influence on the selfgravitating instability of the model.Generally, the uniform stream supports the unstable waves, while the oscillating streaming has stability tendency.     

Manipulating atomic fragmentation processes by controlling the projectile coherence

We have measured the scattering angle dependence of cross sections for ionization in p+H2 collisions for a fixed projectile energy loss. Depending on the projectile coherence, interference due to indistinguishable diffraction of the projectile from the two atomic centers was either present or absent in the data. This shows that, due to the fundamentals of quantum mechanics, the preparation of the beam must be included in theoretical calculations. The results have far-reaching implications on formal atomic scattering theory because this critical aspect has been overlooked for several decades.     

Colorizing mechanism of brass surface by femtosecond laser induced microstructures

In this paper, we exhibit the colorizing of brass surfaces by forming femtosecond laser induced microstructures on the sample surfaces. A variety of single colors such as brown, yellow, green, and black are introduced on brass surfaces by engineering periodic microgratings, microholes, and ring-shaped micro-patterns using Single Beam Direct Laser Writing (SBDLW) technique. The color of the micro-structured brass surfaces is certainly dependent on the width, depth, and period of the microstructures. Finally, we explain, in brief, the colorizing mechanism of metals by femtosecond laser induced microstructures.     

Sound velocities of compressed Fe3C from simultaneous synchrotron X‐ray diffraction and nuclear resonant scattering measurements

The applications of nuclear resonant scattering in laser‐heated diamond anvil cells have provided an important probe for the magnetic and vibrational properties of ⁵⁷Fe‐bearing materials under high pressure and high temperature. Synchrotron X‐ray diffraction is one of the most powerful tools for studying phase stability and equation of state over a wide range of pressure and temperature conditions. Recently an experimental capability has been developed for simultaneous nuclear resonant scattering and X‐ray diffraction measurements using synchrotron radiation. Here the application of this method to determine the sound velocities of compressed Fe₃C is shown. The X‐ray diffraction measurements allow detection of microscale impurities, phase transitions and chemical reactions upon compression or heating. They also provide information on sample pressure, grain size distribution and unit cell volume. By combining the Debye velocity extracted from the nuclear resonant inelastic X‐ray scattering measurements and the structure, density and elasticity data from the X‐ray diffraction measurements simultaneously obtained, more accurate sound velocity data can be derived. Our results on few‐crystal and powder samples indicate strong anisotropy in the sound velocities of Fe₃C under ambient conditions.