An atomistic-continuum Cosserat rod model of carbon nanotubes

The focus of the present work is an atomistic-continuum model of single-walled carbon nanotubes (CNTs) based on an elastic rod theory which can exhibit geometric as well as material nonlinearity [Healey, T.J., 2002. Material symmetry and chirality in nonlinearly elastic rods. Mathematics and Mechanics of Solids 7, 405-420]. In particular, the single-walled carbon nanotube (SWNT) is modeled as a one-dimensional elastic continuum with some finite thickness bounded by the lateral surface. Exploitation of certain symmetries in the underlying atomic structure leads to suitable representations of the continuum elastic strain energy density in terms of strain measures that capture extension, twist, bending, and shear deformations [Healey, T.J., 2002. Material symmetry and chirality in nonlinearly elastic rods. Mathematics and Mechanics of Solids 7, 405-420]. Bridging between the atomic scale and the effective continuum is carried out by parameterization of the continuum elastic energy and determination of the parameters using unit cell atomistic simulations over a range of deformation magnitudes and types. Specifically, the proposed model takes into account (a) bending, (b) twist, (c) shear, (d) extension, (e) coupled extension and twist, and (f) coupled bending and shear deformations. The extracted parameters reveal benefits of accounting for important anisotropic and large-strain effects as improvements over employing traditional, linearly elastic, isotropic, small-strain, continuum models to simulate deformations of atomic systems such as SWNTs. It is envisioned that the proposed approach and the extracted model parameters can serve as a useful input to simulations of SWNT deformations using existing nonlinearly elastic continuum codes based, for example, on the finite element method (FEM).     

Phosphorus mononitride: A difficult case for theory

Phosphorus nitride (PN) is the simplest molecule formed solely by phosphorus and nitrogen. It represents an interesting model for materials, where phosphorus is directly attached to nitrogen. Nevertheless, both theoretical and experimental studies often provide an incomplete picture on the structural, electronic, and spectral properties of PN. Theoretical predictions often suffer from insufficient level of theory, incomplete basis set, or from neglecting several effects, for example, zero-point vibrational correction (ZPVC). Therefore, we performed an extensive benchmark study on structural, electronic, and spectral properties of PN at the Hartree-Fock, density functional theory (DFT), or even the coupled-cluster levels. We paid special attention to the basis set effect. We tested three variants of Dunning's aug-cc-pVXZ basis sets with the size from double-ζ to sextuple-ζ, as well as Jensen's aug-pc-n, aug-pcJ-n, and aug-pcSseg-n basis sets, where n = 1-4. Obtained energetics, PN distance, dipole moment, vibrational frequencies, and nuclear magnetic resonance (NMR) parameters were extrapolated to the complete basis set limit (CBS) using three- or two-parameter formulas. The ³¹P NMR shieldings estimated with the aug-cc-pVXZ and aug-cc-pV(X + d)Z basis sets strongly depend on the basis set size providing scattered convergence patterns toward CBS. The Hartree-Fock self-consistent field (HF-SCF) NMR parameters evinced similar behavior as the coupled-cluster data. The only smooth convergence was achieved using the aug-cc-pCVXZ basis sets that include core-valence effects. The KT3 functional underestimated the phosphorus CBS shieldings by about 12 ppm compared to coupled cluster with singles and doubles (CCSD) (T). Nevertheless, KT3 unambiguously surpasses the HF-SCF and CCSD levels that provide ³¹P shieldings that are lower by about 150 ppm and 24 ppm compared to CCSD(T). The convergence of nitrogen shieldings was regular for all basis set hierarchies and all theoretical methods. Relativistic and vibrational effects on selected properties were also discussed.     

Configuration of spheroidene in the photosynthetic reaction center of Rhodobacter sphaeroides : a comparison of wild-type and reconstituted R26

We compare the resonance Raman spectra acquired at two excitation wavelengths, 496.5 and 514.5 nm, of spheroidene in the wild-type reaction center of Rhodobacter sphaeroides and reconstituted into the reaction center of the Rhodobacter sphaeroides mutant R26. Our earlier work showed that the reconstituted R26 reaction center holds spheroidene in two configurations: 15,15'-cis and another configuration. Here we show that in the wild-type reaction center only 15,15'-cis spheroidene is present. In the resonance Raman spectra of the reconstituted R26 reaction centers, a transition is identified that arises exclusively from the second configuration. According to density-functional-theory calculations, this transition is specific for the 13,14-cis configuration.     

Inclusion complexes of sulphanilamide drugs and β-cyclodextrin: a theoretical approach

PM3 theoretical methodology was used to access and compare the relative stability of inclusion complexes formed by sulphadiazene, sulphisomidine, sulphamethazine and sulphanilamide with β-cyclodextrin (β-CD). The study predicted that (i) the heterocyclic ring is encapsulated in the hydrophobic part and aniline ring is present in the hydrophilic part of the β-CD cavity and (ii) intermolecular hydrogen bonds were formed between host and guest molecules. The negative free energy and enthalpy changes indicated that all the four inclusion complexation processes were spontaneous and enthalpy driven process. HOMO and LUMO orbital investigation confirmed that the stability increased in the inclusion complexes and also proved no significant change in the electronic structure of the guest and host molecules after complexation.     

Biochemical alternation and silicon accumulation in groundnut (Arachis hypogaea L.) in response to root and foliar application of two sources of silicon

Abstract

Silica deposits in leaves of groundnut ranged from 3.23 to 6.16% and 2.61 to 6.52% when sodium meta silicate was applied as foliar spray at the rate of 0.5, 1.0, 2.0, 3.5 and 5.0%, and soil application at the rate of 5.0, 7.5, 10.0, 15 and 20% and 4.44 to 11.94% and 3.57 to 9.33% when calcium silicate was applied through leaves and soil at the same doses, respectively in contrast to 2.0% in plants without silica fertilizer applications. Similarly, polyphenol oxidase (PPO) activity was highest (43.26 units) in plant system, in case of foliar spray of calcium silicate at the rate of 5.0% and 33.80 units with reference to foliar spray of meta silicate at the rate of 5.0% whereas it was only 19.10 units in untreated check. Among the two sources of silica fertilizers tested, foliar spray of calcium silicate at 5.0% was effective in facilitating the maximum deposition of silica content apart from increasing the activities of PPO in groundnut leaves.     

Synthesis of self-light-scattering wrinkle structured ZnO photoanode by sol–gel method for dye-sensitized solar cells

A special morphological zinc oxide (ZnO) photoanode for dye-sensitized solar cell was fabricated by simple sol–gel drop casting technique. This film shows a wrinkled structure resembling the roots of banyan tree, which acts as an effective self scattering layer for harvesting more visible light and offers an easy transport path for photo-injected electrons. These ZnO electrode of low thickness (~5 μm) gained an enhanced short-circuit current density of 6.15 mA/cm², open-circuit voltage of 0.67 V, fill factor of 0.47 and overall conversion efficiency of 1.97 % under 1 sun illumination. This shows a high conversion efficiency and a superior performance than that of ZnO nanoparticle-based photoanode (η ~ 1.13 %) of high thickness (~8 μm).     

Linear Chromatic Bounds for a Subfamily of 3K 1-free Graphs

For an arbitrary class of graphs , there may not exist a function f such that , for every . When such a function exists, it is called a χ-binding function for . The problem of finding an optimal χ-binding function for the class of 3K ₁-free graphs is open. In this paper, we obtain linear χ-binding function for the class of {3K ₁, H}-free graphs, where H is one of the following graphs: , House graph and Kite graph. We first describe structures of these graphs and then derive χ-binding functions.     

Epitaxial phase‐change materials

Epitaxial $ {\rm Ge}_{2} {\rm Sb}_{2} {\rm Te}_{5} $ thin layers were successfully grown in the metastable cubic phase on both slightly lattice‐mismatched (GaSb) and highly lattice‐mismatched (Si) templates. The higher quality of the films grown on (111)‐oriented substrates is attributed to the tendency to form layered structures in the stable bulk phase as well as to the nature of distortion in the metastable cubic phase. (© 2012 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)