Many-body effects in hyperfine interactions in <Superscript>205</Superscript>Pb<Superscript>+</Superscript>

Ab initio calculations have been carried out to study the magnetic dipole and electric quadrupole hyperfine structure constants of ²⁰⁵Pb⁺. Many-body effects have been considered to all orders using the relativistic coupled-cluster theory in the singles, doubles and partial triples approximation. The trends of these effects are found to be different from atomic systems that have been studied earlier.     

Universal properties of population dynamics with fluctuating resources

Starting from the well-known field theory for directed percolation (DP), we describe an evolving population, near extinction, in an environment with its own nontrivial spatio-temporal dynamics. Here, we consider the special case where the environment follows a simple relaxational (Model A) dynamics. Two new operators emerge, with upper critical dimension of four, which couple the two theories in a nontrivial way. While the Wilson-Fisher fixed point remains completely unaffected, a mismatch of time scales destabilizes the usual DP fixed point, suggesting a crossover to a first-order transition from the active (surviving) to the inactive (extinct) state.     

Nanoparticle-Coated Silicon Nanowires

The synthesis of silicon nanowires that are densely coated with silicon nanoparticles is reported. These structures were produced in a two-step process, using a method known as hypersonic plasma particle deposition. In the first step, a Ti–Si nanoparticle film was deposited. In the second step the Ti-source was switched off, and nanoparticle-coated nanowires grew under the simultaneous action of Si vapor deposition and bombardment by Si nanoparticles. Total process time, including both steps, equaled 5 min, and resulted in formation of a dense network of randomly oriented nanowires covering1.5 cm² of substrate area. The nanowires are composed of single-crystal Si. The diameters of the nanowires vary over the range 100–800 nm. Each nanowire has a crystalline TiSi₂ catalyst particle, believed to have been solid during nanowire growth, at its tip.     

Separation of Variables for a Lattice Integrable System and the Inverse Problem

We investigate the relation between the local variables of a discrete integrable lattice system and the corresponding separation variables, derived from the associated spectral curve. In particular, we have shown how the inverse transformation from the separation variables to the discrete lattice variables may be factorized as a sequence of canonical transformations.     

Some studies on rotors with polynomial type non-linear external and internal damping

Non-linear internal damping in rotating cylindrical shafts leads to isotropic non-linear circulatory and dissipative force fields. Orbital instability in such class of systems arises when the regenerative work due to circulatory forces exceeds the dissipative work done over an orbit. In this paper, stability condition for rotor shafts with polynomial type non-linear internal damping is derived and also it is shown that distortion of the critical orbit, which results in larger change in orbital path as compared to the change in enclosed area, may lead to stable orbit at normally unstable operating conditions. This principle is applied to stabilize a simple rotor with discontinuous stiffness characteristics, which come into effect on exceeding some threshold displacement of the rotor itself.     

Unitary group adapted state specific multireference perturbation theory: Formulation and pilot applications

We present here a comprehensive account of the formulation and pilot applications of the second‐order perturbative analogue of the recently proposed unitary group adapted state‐specific multireference coupled cluster theory (UGA‐SSMRCC), which we call as the UGA‐SSMRPT2. We also discuss the essential similarities and differences between the UGA‐SSMRPT2 and the allied SA‐SSMRPT2. Our theory, like its parent UGA‐SSMRCC formalism, is size‐extensive. However, because of the noninvariance of the theory with respect to the transformation among the active orbitals, it requires the use of localized orbitals to ensure size‐consistency. We have demonstrated the performance of the formalism with a set of pilot applications, exploring (a) the accuracy of the potential energy surface (PES) of a set of small prototypical difficult molecules in their various low‐lying states, using natural, pseudocanonical and localized orbitals and compared the respective nonparallelity errors (NPE) and the mean average deviations (MAD) vis‐a‐vis the full CI results with the same basis; (b) the efficacy of localized active orbitals to ensure and demonstrate manifest size‐consistency with respect to fragmentation. We found that natural orbitals lead to the best overall PES, as evidenced by the NPE and MAD values. The MRMP2 results for individual states and of the MCQDPT2 for multiple states displaying avoided curve crossings are uniformly poorer as compared with the UGA‐SSMRPT2 results. The striking aspect of the size‐consistency check is the complete insensitivity of the sum of fragment energies with given fragment spin‐multiplicities, which are obtained as the asymptotic limit of super‐molecules with different coupled spins. © 2015 Wiley Periodicals, Inc.     

Co-operative intra-protein structural response due to protein–protein complexation revealed through thermodynamic quantification: study of MDM2-p53 binding

The p53 protein activation protects the organism from propagation of cells with damaged DNA having oncogenic mutations. In normal cells, activity of p53 is controlled by interaction with MDM2. The well understood p53-MDM2 interaction facilitates design of ligands that could potentially disrupt or prevent the complexation owing to its emergence as an important objective for cancer therapy. However, thermodynamic quantification of the p53-peptide induced structural changes of the MDM2-protein remains an area to be explored. This study attempts to understand the conformational free energy and entropy costs due to this complex formation from the histograms of dihedral angles generated from molecular dynamics simulations. Residue-specific quantification illustrates that, hydrophobic residues of the protein contribute maximum to the conformational thermodynamic changes. Thermodynamic quantification of structural changes of the protein unfold the fact that, p53 binding provides a source of inter-element cooperativity among the protein secondary structural elements, where the highest affected structural elements (α2 and α4) found at the binding site of the protein affects faraway structural elements (β1 and Loop1) of the protein. The communication perhaps involves water mediated hydrogen bonded network formation. Further, we infer that in inhibitory F19A mutation of P53, though Phe19 is important in the recognition process, it has less prominent contribution in the stability of the complex. Collectively, this study provides vivid microscopic understanding of the interaction within the protein complex along with exploring mutation sites, which will contribute further to engineer the protein function and binding affinity.     

Oxidation studies of Indian reduced activation ferritic martensitic steel

The paper reports the oxidation behaviour of Indian variety of reduced activation ferritic martensitic steel (RAFMS) proposed to be used as a first wall material in test blanket module in ITER and future fusion reactors. Oxidation of first wall can occur in case of a catastrophic leak in the vacuum vessel of fusion reactor. The oxidation of Indian RAFMS was done at 450–650 °C. Long-term oxidation for 25, 50 and 100 h was studied at 550 °C. A mass gain/unit area vs time was plotted and oxidation kinetics determined. The cross section SEM of the oxidised RAFMS was done. The SEM micrographs showed two distinct layers of oxides that have formed with total thickness of around 10 µm. Glancing-angle XRD showed that the top layer is essentially a mixture of magnetite and haematite. A strong enrichment of Cr is visible in a narrow band below the top layer near the scale/alloy interface. It was found that formation of this Cr-rich spinel mid-layer ensures the short-term and long-term oxidation resistance of IN-RAFMS in case of any accidental leak in fusion reactor conditions.     

Thermodynamic investigation of LiF-RbF system

Journal of Solid State Electrochemistry - The standard molar Gibbs energy of formation of LiRbF2(s) has been determined using an EMF technique. For this purpose, fluoride cell has been constructed...     

Variation of Laplace spectra of compact “nearly” hyperbolic surfaces

We use the real analyticity of the Ricci flow with respect to time proved by B. Kotschwar to extend a result of P. Buser, namely, we prove that the Laplace spectra of negatively curved compact orientable surfaces having the same genus $\gamma \ge 2$, the same area and the same curvature bounds vary in a “controlled way”, of which we give a quantitative estimate in our main theorem. The basic technical tool is a variational formula that provides the derivative of an eigenvalue branch under the normalized Ricci flow. In a related manner, we also observe how the above-mentioned real analyticity result can lead to unexpected conclusions concerning the spectral properties of generic metrics on a compact surface of genus $\gamma \ge 2$.