Twist‐dependent stacking energy of base‐pair steps in B‐DNA geometry: A density functional theory approach

Stacking energy of all the 10 unique DNA base‐pair steps (bp step) are calculated using density functional theory within the ultrasoft pseudopotential plane wave method and local density approximation for the exchange‐correlation functional. We have studied the dependence of stacking energy on twist angle, an aspect found difficult to explain using classical theory. We have found that the twist angle for different bp steps at stacking energy minimum matches extremely well with the values of average twist obtained from B‐DNA crystal structure data. This indicates that the use of a proper quantum chemical method to calculate the π‐π electronic interactions may explain stacking energy without incorporating hydrophobic interaction through solvent or effect of backbone through pseudobond. From the twist angle‐dependent stacking energy profile, we have also generated the probability distributions of twist for all the bp steps and calculated the variance of the distribution. Our calculated variances show similar trend to that of the experimental data for which sufficient numbers of data are available. The TA, AT, and CG doublets show large variances among the 10 possible bp steps, indicating their maximum flexibility. This might be the case of unusual deformation observed at the TATA‐box while binding to TBP protein. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2008     

Analysis of flow in the plate‐spiral of a reaction turbine using a streamline upwind Petrov–Galerkin method

The prediction of the flow field in a novel spiral casing has been accomplished. Hydraulic turbine manufacturers are considering the potential of using a special type of spiral casing because of the easier manufacturing process involved in its fabrication. These special spiral casings are known as plate‐spirals. Numerical simulation of complex three‐dimensional flow through such spiral casings has been accomplished using a finite element method (FEM). An explicit Eulerian velocity correction scheme has been deployed to solve the Reynolds‐average Navier–Stokes equations. The simulation has been performed to describe the flow in high Reynolds number (10⁶) regimes. For spatial discretization, a streamline upwind Petrov–Galerkin (SUPG) technique has been used. The velocity field and the pressure distribution inside the spiral casing reveal meaningful results. Copyright © 2000 John Wiley & Sons, Ltd.     

Charge and/or spin limits for black holes at a non-commutative scale

We study the cosmological dynamics for R ^p exp(λ R) gravity theory in the metric formalism, using dynamical systems approach. Considering higher-dimensional FRW geometries in case of an imperfect fluid which has two different scale factors in the normal and extra dimensions, we find the exact solutions, and study its behaviour and stability for both vacuum and matter cases. It is found that stable solutions corresponding to accelerated expansion at late times exist, which can describe the inflationary era of the Universe. We also study the evolution of scale factors both in the normal and extra dimensions for different values of anisotropy parameter and the number of extra dimensions for such a scenario.     

Sensitization of uranium fluorescence using 2,6-pyridinedicarboxylic acid: Application for the determination of uranium in the presence of lanthanides

The 2,6-pyridinedicarboxylic acid (PDA) has been shown to efficiently sensitize and enhance the fluorescence of uranium in aqueous medium. Interestingly, this ligand stabilizes the UO₂²⁺ species, which without the ligand is known to be in a negligible concentration, in aqueous medium at pH 6. The ligand sensitized enhancement of UO₂²⁺ fluorescence by PDA, provides an analytical tool for the determination of uranium at trace levels, in aqueous medium. Furthermore, PDA is also known to enhance the fluorescence of lanthanides; consequently, the simultaneous determination of uranium and lanthanides, using PDA as a fluorescence sensitizing agent, becomes a possibility, which has been demonstrated in this work. We have shown that the use of PDA yields detection limits of 2.2×10⁻⁷ M for UO₂²⁺, 1×10⁻⁸ M for Tb³⁺ and 5×10⁻⁹ M for Eu³⁺ in the simultaneous determination of these analytes.     

Transparent,Versatile Chemical Vapor Sensor Using Supramolecular Assembly of Block Copolymer and Carbon Nanotubes

Here, a simple and novel approach is reported for developing a new class of transparent chemical vapor sensors with a low power consumption, high sensitivity, good selectivity, and excellent environmental stability by depositing multiwalled carbon nanotubes on prepatterned polymer substrates using supramolecular assembly. The patterned polymer substrates were fabricated from block copolymers, whereas the supramolecular assembly between the carbon nanotubes and block copolymer is utilized for the selective localization of carbon nanotubes at the block copolymer–air interface. The thin film devices made from the block copolymer and carbon nanotubes are highly transparent (transmittance > 90%) and respond to a wide range of solvents of different polarity, both hydrophilic and hydrophobic, with good selectivity and fast response time.