Intramolecular O‐arylation using nano‐magnetite supported N‐heterocyclic carbene‐copper complex with wingtip ferrocene

Nano‐magnetite supported N‐heterocyclic carbene‐copper complex with wingtip ferrocene has been prepared via multi‐step procedure. The complex has been characterized by various analytical techniques such as fourier transform infrared (FT‐IR), fourier transform Raman (FT‐Raman), X‐ray photoelectron spectroscopy (XPS), X‐ray diffraction (XRD), transmission electron microscopy (TEM) and vibrating sample magnetometer (VSM) analysis. The catalytic activity of the complex has been exploited in intramolecular O‐arylation of o‐iodoanilides under heterogeneous conditions. The complex could be successfully recycled up to twelve consecutive cycles.     

Scalable fine-grained parallelization of plane-wave-based ab initio molecular dynamics for large supercomputers

Many systems of great importance in material science, chemistry, solid-state physics, and biophysics require forces generated from an electronic structure calculation, as opposed to an empirically derived force law to describe their properties adequately. The use of such forces as input to Newton's equations of motion forms the basis of the ab initio molecular dynamics method, which is able to treat the dynamics of chemical bond-breaking and -forming events. However, a very large number of electronic structure calculations must be performed to compute an ab initio molecular dynamics trajectory, making the efficiency as well as the accuracy of the electronic structure representation critical issues. One efficient and accurate electronic structure method is the generalized gradient approximation to the Kohn-Sham density functional theory implemented using a plane-wave basis set and atomic pseudopotentials. The marriage of the gradient-corrected density functional approach with molecular dynamics, as pioneered by Car and Parrinello (R. Car and M. Parrinello, Phys Rev Lett 1985, 55, 2471), has been demonstrated to be capable of elucidating the atomic scale structure and dynamics underlying many complex systems at finite temperature. However, despite the relative efficiency of this approach, it has not been possible to obtain parallel scaling of the technique beyond several hundred processors on moderately sized systems using standard approaches. Consequently, the time scales that can be accessed and the degree of phase space sampling are severely limited. To take advantage of next generation computer platforms with thousands of processors such as IBM's BlueGene, a novel scalable parallelization strategy for Car-Parrinello molecular dynamics is developed using the concept of processor virtualization as embodied by the Charm++ parallel programming system. Charm++ allows the diverse elements of a Car-Parrinello molecular dynamics calculation to be interleaved with low latency such that unprecedented scaling is achieved. As a benchmark, a system of 32 water molecules, a common system size employed in the study of the aqueous solvation and chemistry of small molecules, is shown to scale on more than 1500 processors, which is impossible to achieve using standard approaches. This degree of parallel scaling is expected to open new opportunities for scientific inquiry.     

Bianchi Type VI String Cosmological Model in Saez–Ballester’s Scalar-Tensor Theory of Gravitation

An exact Bianchi type-VI string cosmological model is obtained in a scalar-tensor theory of gravitation proposed by Saez and Ballester (Phys. Lett. 113:467, 1985). Some physical properties of the model are also discussed.     

Bulk Viscous Bianchi Type-V Cosmological Models with Variable Gravitational and Cosmological Constant

This paper deals with Bianchi type-V cosmological models of the universe filled with a bulk viscous cosmic fluid in the framework of general relativity. A new class of exact solutions has been obtained by considering various well established power law relations among scale factor, cosmological and gravitational constants and cosmic time. Some physical and geometrical behaviors of the models have also been discussed. It has been found that all the models are in fair agreement of observational results.     

Influence of pre-measurement thermal treatment on OSL of synthetic quartz measured at room temperature

Much effort has been made to study the influence of pre-measurement thermal treatment and ionizing radiation on quartz specimens owing to its use in a large number of applications. Optically stimulated luminescence (OSL) being a structured and sensitive phenomenon promises to correlate the responsible color center and luminescence emission. OSL studies on quartz with such conditions can reveal many significant results.The aim of the present investigation is to understand the effect of annealing temperature on OSL characteristics of synthetic quartz recorded at room temperature. At identical annealing duration and β-dose, the shape of OSL decay curve remains non-exponential; when specimens annealed at lower temperature (∼400 °C). The shape of decay curve changes to exponential in nature along with rise in OSL intensity when the specimen was given higher temperature of annealing (>400 °C). The effects of such protocol on pattern of OSL sensitivity as well as area under the OSL decay curve are also presented here. The presence of shallow traps, when OSL decay curve was recorded at room temperature seems to be responsible for the changes in OSL pattern. The influence of shallow traps is attributed to non-exponential decay of OSL recorded at room temperature.     

Preparation and characterization of ZnTe thin films by SILAR method

Nanocrystalline zinc telluride (ZnTe) thin films were prepared by using successive ionic layer adsorption and reaction (SILAR) method from aqueous solutions of zinc sulfate and sodium telluride. The films were characterized by X-ray diffraction, scanning electron microscopy, energy dispersive X-ray analysis and optical absorption measurement techniques. The synthesized ZnTe thin films were nanocrystalline with densely aggregated particles in nanometer scale and were free from the voids or cracks. The optical band gap energy of the film was found to be thickness dependent. The elemental chemical compositional stoichiometric analysis revealed good Zn:Te elemental ratio of 53:47.     

Embedding ω-continuous posets in function spaces of domains

We prove a number of results, including the following: IfD is an ω-algebraic poset which is not an antichain, andE is an ω-continuous poset, then there exists a Scott-continuous order-embedding fromE to [D?D]; in particular, there exists a Scott-continuous order-embedding from (P(ω), ⊂-) to [D?D]. The proof of this main result does not use the Axiom of Choice.