Structural, electronic and magnetic properties of Cr-doped (ZnTe)12 clusters

We have studied the energetics and magnetism in Cr-doped (ZnTe)₁₂ clusters by first principles density functional calculations. Total energy calculations suggest that it is energetically most favourable for Cr atoms to substitute at Zn sites. Both ferromagnetic and anti-ferromagnetic coupling between the Cr atoms exist depending on the Cr-Cr distance in the clusters. The magnetic exchange coupling between Cr atoms is short-ranged.     

The mass hierarchy with atmospheric neutrinos at INO

We study the neutrino mass hierarchy at the magnetized Iron CALorimeter (ICAL) detector at India-based Neutrino Observatory with atmospheric neutrino events generated by the Monte Carlo event generator Nuance. We judicially choose the observables so that the possible systematic uncertainties can be reduced. The resolution as a function of both energy and zenith angle simultaneously is obtained for neutrinos and anti-neutrinos separately from thousand years un-oscillated atmospheric neutrino events at ICAL to migrate number of events from neutrino energy and zenith angle bins to muon energy and zenith angle bins. The resonance ranges in terms of directly measurable quantities like muon energy and zenith angle are found using this resolution function at different input values of θ₁₃${\theta }_{13}$. Then, the marginalized χ²s${\chi }^2\mathrm{s}$ are studied for different input values of θ₁₃${\theta }_{13}$ with its resonance ranges taking input data in muon energy and zenith angle bins. Finally, we find that the mass hierarchy can be explored up to a lower value of θ₁₃≈5°${\theta }_{13}\approx 5°$ with confidence level >95% in this set up.     

An economic and environmental comparison of a biochemical and a thermochemical lignocellulosic ethanol conversion processes

With the world’s focus on rapidly deploying second generation biofuels technologies, there exists today a good deal of interest in how yields, economics, and environmental impacts of the various conversion processes of lignocellulosic biomass to transportation fuels compare. Although there is a good deal of information regarding these conversion processes, this information is typically very difficult to use on a comparison basis because different underlying assumptions, such as feedstock costs, plant size, co-product credits or assumed state of technology, have been utilized. In this study, a rigorous comparison of different biomass to transportation fuels conversion processes was performed with standard underlying economic and environmental assumptions so that exact comparisons can be made. This study looked at promising second-generation conversion processes utilizing biochemical and thermochemical gasification technologies on both a current and an achievable state of technology in 2012. The fundamental finding of this study is that although the biochemical and thermochemical processes to ethanol analyzed have their individual strengths and weaknesses, the two processes have very comparable yields, economics, and environmental impacts. Hence, this study concludes that based on this analysis there is not a distinct economic or environmental impact difference between biochemical and thermochemical gasification processes for second generation ethanol production.     

Multiscale spatial Monte Carlo simulations: multigriding, computational singular perturbation, and hierarchical stochastic closures

Monte Carlo (MC) simulation of most spatially distributed systems is plagued by several problems, namely, execution of one process at a time, large separation of time scales of various processes, and large length scales. Recently, a coarse-grained Monte Carlo (CGMC) method was introduced that can capture large length scales at reasonable computational times. An inherent assumption in this CGMC method revolves around a mean-field closure invoked in each coarse cell that is inaccurate for short-ranged interactions. Two new approaches are explored to improve upon this closure. The first employs the local quasichemical approximation, which is applicable to first nearest-neighbor interactions. The second, termed multiscale CGMC method, employs singular perturbation ideas on multiple grids to capture the entire cluster probability distribution function via short microscopic MC simulations on small, fine-grid lattices by taking advantage of the time scale separation of multiple processes. Computational strategies for coupling the fast process at small length scales (fine grid) with the slow processes at large length scales (coarse grid) are discussed. Finally, the binomial tau-leap method is combined with the multiscale CGMC method to execute multiple processes over the entire lattice and provide additional computational acceleration. Numerical simulations demonstrate that in the presence of fast diffusion and slow adsorption and desorption processes the two new approaches provide more accurate solutions in comparison to the previously introduced CGMC method.     

Size tunable synthesis of cysteine-capped CdS nanoparticles by gamma-irradiation

Highly water soluble and biocompatible L-cysteine-capped CdS nanoparticles having narrow size distribution were synthesized for the first time by gamma-irradiation technique without using any additional stabilizer. FTIR study shows that CdS nanoparticles are capped through mercapto-group of cysteine amino acid while its free amino and carboxylate groups make it amenable to bio-conjugation. Size and luminescence of the nanoparticles can be well controlled by varying the parameters like radiation dose, pH and concentration of cysteine. The observed results suggest that pH 7 can be optimum for the synthesis of L-cysteine-capped CdS nanoparticles. CdS nanoparticles synthesized with molar ratio of Cd(2+):cysteine, 1:60 at pH 7 were found to be most luminescent. All nanoparticles formed lie in the size quantization regime and exhibit good crystallinity. Remarkable improvement in stability and luminescence was achieved on changing pH of as-prepared nanoparticles from 7 to 11.     

Biological control of a predator–prey system through provision of a super predator

In this paper, we make a systematic analysis of the dynamics of a predator–prey system with type-II functional response, in which the predator growth rate is affected by the presence of a super predator. The main aim of this research is to study the consequences of the presence of a super predator on the system dynamics. The existence and stability of the different possible equilibrium points are studied, and we conclude that the maximum consumption rate of a super predator plays a key role in determining the eventual state of the ecosystem. A detailed bifurcation analysis is carried out through numerical simulations, and we observe that theoretically it is possible to control the dynamics of the system by manipulating the consumption rate of the super predator.     

Production and Storage of Energy with One-Dimensional Semiconductor Nanostructures

This article outlines state-of-the-art energy technologies, including production and storage, available to us through semiconductor nanomaterials. The nanostructure growth processes have been illustrated in detail, with emphasis on the latest developments in hierarchical and radial-composition modulated nanostructures. On the energy efficiency and generation part, light-emitting diodes, photovoltaics, photoelectrochemistry, thermoelectric, and fuel cells have been discussed. In the energy storage part, supercapacitors and lithium batteries have been discussed.     

Multichannel scattering in a 1D disordered chain

The vector recursion method is generalized to a multichannel scattering formalism and used to study the transmittance in a one-dimensional model with an s-d hybridized Hamiltonian. The transmittance and wavefunctions of the s and d channels are studied.     

Convenient synthesis of α,β-unsaturated phosphonates via a Mizoroki-Heck reaction of arylboronic acids with diethyl vinylphosphonate

Palladium acetate catalyzed Mizoroki-Heck reactions of arylboronic acids with diethyl vinylphosphonates afford α,β-unsaturated phosphonates in good yields.