A Review of Photo-Induced Inter-Diffusion in Nano-Layered Chalcogenide Films

Abstract | A growing interest in the research of chalcogenide glasses can be currently witnessed, which to a large extent is caused by newly opened fields of applications for these materials. Applications in the field of micro- and opto-electronics, xerography and lithography, acousto-optic and memory switching devices and detectors for medical imaging seem to be most remarkable. Accordingly, photo induced phenomena in chalcogenide glasses are attracting much interest. These phenomena can be found both in uniform thin films as well as multilayered films. Among amorphous multilayers, chalcogenide multilayers are attractive because of the potential it has for tailoring the optical properties. I will be presenting some basic idea of photoinduced effects followed by the diffusion mechanisms of Se, Sb and Bi in to As2S3 films.

A comparative study of the energetics, structures, and mechanisms of the HCN H HNC and LiCN <-> LiNC isomerizations

The potential energy surfaces of the HCN<->HNC and LiCN<->LiNC isomerization processes were determined by ab initio theory using fully optimized triple-zeta double polarization types of basis sets. Both the MP2 corrections and the QCISD level of calculations were performed to correct for the electron correlation. Results show that electron correlation has a considerable influence on the energetics and structures. Analysis of the intramolecular bond rearrangement processes reveals that, in both cases, H (or Li+) migrates in an almost elliptic path in the plane of the molecule. In HCN<->HNC, the migrating hydrogen interacts with the in-plane pi,pi* orbitals of CN, leading to a decrease in the C-N bond order. In LiCN<->LiNC, Li+ does not interact with the corresponding pi,pi* orbitals of CN.

Swarm intelligence-based solver for parameter estimation of laboratory through-diffusion transport of contaminants

Theoretical approaches are of fundamental importance to predict the potential impact of waste disposal facilities on ground water contamination. Appropriate design parameters are generally estimated be fitting theoretical models to data gathered from field monitoring or laboratory experiments. Transient through-diffusion tests are generally conducted in the laboratory to estimate the mass transport parameters of the proposed barrier material. Thes parameters are usually estimated either by approximate eye-fitting calibration or by combining the solution of the direct problem with any available gradient-based techniques. In this work, an automated, gradient-free solver is developed to estimate the mass transport parameters of a transient through-diffusion model. The proposed inverse model uses a particle swarm optimization (PSO) algorithm that is based on the social behavior of animals searching for food sources. The finite difference numerical solution of the forward model is integrated with the PSO algorithm to solve the inverse problem of parameter estimation. The working principle of the new solver is demonstrated and mass transport parameters are estimated from laboratory through-diffusion experimental data. An inverse model based on the standard gradient-based technique is formulated to compare with the proposed solver. A detailed comparative study is carried out between conventional methods and the proposed solver. The present automated technique is found to be very efficient and robust. The mass transport parameters are obtained with great precision.

Some mechanisms of excitation of a railway wheel

Railway wheel vibrations are caused by a number of mechanisms. Two of these are considered: (a) gravitational load reaction acting on different points of the wheel rim, as the wheel rolls on, and (b) random fluctuating forces generated at the contact patch by roughness on the mating surfaces of the wheel and rail. The wheel is idealized as a thin ring, and the analysis is limited to a single wheel rolling on a rail. It is shown that the first mechanism results in a stationary pattern of vibration, which would not radiate any sound. The acceleration caused by roughness-excited forces is much higher at higher frequencies, but is of the same order as that caused by load reaction at lower frequencies. The computed acceleration level (and hence the radiated SPL) caused by roughness is comparable with the observed values, and is seen to increase by about 10 dB for a doubling of the wagon speed. The driving point impedance of the periodic rail-sleeper system at the contact patch, which is used in the analysis, is derived in a companion paper.

Mechanisms of transmembrane cation transport studied by nuclear magnetic resonance spectroscopy

Several molecules like ionophores, vitamins, ion-binding cyclic peptides, acidic phospholipids, surfactants are known to expose the inner side of vesicles, to the externally added cations. Whereas ionophores and certain other systems bring about these changes by a selective transport (influx) of the cation by specialized mechanisms known as the carrier and channel mechanism, other systems cause lysis and vesicle fusion. These systems have been successfully studied using1H,31 P and13C nuclear magnetic resonance spectroscopy after the demonstration, fifteen years ago, of the ability of paramagnetic lanthanide ions to distinguish the inside of the vesicle from the outside. The results of these ’nuclear magnetic resonance kinetics’ experiments are reviewed.

Structure, energetics and diffusion properties of isomers of trimethyl benzene in beta zeolite: Uptake and Monte Carlo simulation study

A Monte Carlo study along with experimental uptake measurements of 1,2,3-trimethyl benzene, 1,2,4-trimethyl benzene and 1,3,5-trimethyl benzene (TMB) in beta zeolite is reported. The TraPPE potential has been employed for hydrocarbon interaction and harmonic potential of Demontis for modeling framework of the zeolite. Structure, energetics and dynamics of TMB in zeolite beta from Monte Carlo runs reveal interesting information about the diameter, properties of these isomers on confinement. Of the three isomers, 135TMB is supposed to have the largest diameter. It is seen TraPPE with Demontis potential predicts a restricted motion of 135TMB in the channels of zeolite beta.Experimentally, 135TMB has the highest transport diffusivity whereas MID results suggest this has the lowest self diffusivity. (C) 2009 Elsevier Inc. Ail rights reserved.

Mechanisms of molecular doping of graphene: A first-principles study

Doping graphene with electron donating or accepting molecules is an interesting approach to introduce carriers into it, analogous to electrochemical doping accomplished in graphene when used in a field-effect transistor. Here, we use first-principles density-functional theory to determine changes in the electronic-structure and vibrational properties of graphene that arise from the adsorption of aromatic molecules such as aniline and nitrobenzene. Identifying the roles of various mechanisms of chemical interaction between graphene and a molecule, we bring out the contrast between electrochemical and molecular doping of graphene. Our estimates of various contributions to shifts in the Raman-active modes of graphene with molecular doping are fundamental to the possible use of Raman spectroscopy in (a) characterization of the nature and concentration of carriers in graphene with molecular doping, and (b) graphene-based chemical sensors.

Fabrication and mechanisms of densification of ZrB2-based ultra high temperature ceramics by reactive hot pressing

Dense ZrB2-SiC (25-30 vol%) composites have been produced by reactive hot pressing using stoichiometric Zr, B4C, C and Si powder mixtures with and without Ni addition at 40 MPa, 1600 degrees C for 60 min. Nickel, a common additive to promote densification, is shown not to be essential; the presence of an ultra-fine microstructure containing a transient plastic ZrC phase is suggested to play a key role at low temperatures, while a transient liquid phase may be responsible at temperatures above 1350 degrees C. Hot Pressing of non-stoichiometric mixture of Zr, B4C and Si at 40 MPa, 1600 degrees C for 30 min resulted in ZrB2-ZrCx-SiC (15 vol%) composites of similar to 98% RD.

Differential Mechanisms of Binding of Anti-Sigma Factors Escherichia coli Rsd and Bacteriophage T4 AsiA to E. coli RNA Polymerase Lead to Diverse Physiological Consequences

Anti-sigma factors Escherichia coli Rsd and bacteriophage T4 AsiA bind to the essential housekeeping sigma factor, sigma(70), of E. coli. Though both factors are known to interact with the C-terminal region of sigma(70), the physiological consequences of these interactions are very different. This study was undertaken for the purpose of deciphering the mechanisms by which E. coli Rsd and bacteriophage T4 AsiA inhibit or modulate the activity of E. coli RNA polymerase, which leads to the inhibition of E. coli cell growth to different amounts. It was found that AsiA is the more potent inhibitor of in vivo transcription and thus causes higher inhibition of E. coli cell growth. Measurements of affinity constants by surface plasmon resonance experiments showed that Rsd and AsiA bind to or 70 with similar affinity. Data obtained from in vivo and in vitro binding experiments clearly demonstrated that the major difference between AsiA and Rsd is the ability of AsiA to form a stable ternary complex with RNA polymerase. The binding patterns of AsiA and Rsd with sigma(70) studied by using the yeast two-hybrid system revealed that region 4 of sigma(70) is involved in binding to both of these anti-sigma factors; however, Rsd interacts with other regions of sigma(70) as well. Taken together, these results suggest that the higher inhibition of E. coli growth by AsiA expression is probably due to the ability of the AsiA protein to trap the holoenzyme RNA polymerase rather than its higher binding affinity to sigma(70).

Mechanisms of formation of the Arabian Sea mini warm pool in a high-resolution Ocean General Circulation Model

An Ocean General Circulation Model of the Indian Ocean with high horizontal (0.25 degrees x 0.25 degrees) and vertical (40 levels) resolutions is used to study the dynamics and thermodynamics of the Arabian Sea mini warm pool (ASMWP), the warmest region in the northern Indian Ocean during January-April. The model simulates the seasonal cycle of temperature, salinity and currents as well as the winter time temperature inversions in the southeastern Arabian Sea (SEAS) quite realistically with climatological forcing. An experiment which maintained uniform salinity of 35 psu over the entire model domain reproduces the ASMWP similar to the control run with realistic salinity and this is contrary to the existing theories that stratification caused by the intrusion of low-salinity water from the Bay of Bengal into the SEAS is crucial for the formation of ASMWP. The contribution from temperature inversions to the warming of the SEAS is found to be negligible. Experiments with modified atmospheric forcing over the SEAS show that the low latent heat loss over the SEAS compared to the surroundings, resulting from the low winds due to the orographic effect of Western Ghats, plays an important role in setting up the sea surface temperature (SST) distribution over the SEAS during November March. During March-May, the SEAS responds quickly to the air-sea fluxes and the peak SST during April-May is independent of the SST evolution during previous months. The SEAS behaves as a low wind, heat-dominated regime during November-May and, therefore, the formation and maintenance of the ASMWP is not dependent on the near surface stratification.

Mutual diffusion coefficients of some binary liquid systems: benzene-n-alkyl alcohol

The mutual diffusion coefficients for binary liquid systems of benzene-n-alkyl alcohol at various compositions have been determined by the diaphragm cell method at 28-degrees-C. The alcohols used were the members of n-paraffinic alcohols ranging from C1 to C8. The maximum possible experimental error is 14%. The data were fitted with a generalized correlation, giving the deviation from the experimental data to within 2.75%, on average.

Influence of non-geometrical factors on intracrystalline diffusion -- Role of sorbate-zeolite interactions

Molecular dynamics simulations on Xe in NaY and Ar in NaCaA zeolite are reported. Rates of cage-to-cage crossovers in the two zeolites exhibit trends which are contrary to that expected from geometrical considerations. The results suggest the important role of the sorbate-zeolite interactions in determining the molecular sieve properties of zeolites for small sized sorbates. The results are explained in terms of the barrier height for cage-to-cage crossover in the two zeolites.