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.     

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.     

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.     

Experimental investigation for stability and surface properties of TiO2 and Al2O3 water-based nanofluids

Journal of Thermal Analysis and Calorimetry - Nanofluids have gained recent attention because of their potential applications in diverse engineering fields like enhancing thermal transport,...     

Height in splittings of relatively hyperbolic groups

Geometriae Dedicata - Given a finite graph of relatively hyperbolic groups with its fundamental group relatively hyperbolic and edge groups quasi-isometrically embedded and relatively quasiconvex...     

H2-release from alcohols,diols, and compounds with amino functionality promoted by titanium(II) sandwich complex, [Cp2Ti]: a theoretical approach

Structural Chemistry - The role of Ti(II) sandwich complex, [Cp2Ti], generated by the combination of [Cp2TiCl2] and two equivalents of nBuLi, in situ, in toluene has been investigated theoretically...     

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.