Effect of oxygen partial pressure on the growth of zinc micro and nanostructures

Zinc micro and nanostructures were synthesized in vacuum by condensing evaporated zinc on Si substrate at different gas pressures. The morphology of the grown Zn structures was found to be dependent on the oxygen partial pressure. Depending on oxygen partial pressure it varied from two-dimensional microdisks to one-dimensional nanowire. The morphology and structural properties of the grown micro and nanostructures were studied by scanning electron microscopy (SEM) and X-ray diffraction (XRD). Transmission electron microscopy (TEM) studies on the grown Zn nanowires have shown that they exhibit core/shell-like structures, where a thin ZnO layer forms the shell. A possible growth mechanism behind the formation of different micro and nanostructures has been proposed. In addition, we have synthesized ZnO nanocanal-like structures by annealing Zn nanowires in vacuum at 350 °C for 30 min.     

Fabrication of Luminescent CdS Nanoparticles on Short‐Peptide‐Based Hydrogel Nanofibers: Tuning of Optoelectronic Properties

The pH‐induced self‐assembly of three synthetic tripeptides in water medium is used to immobilize luminescent CdS nanoparticles. These peptides form a nanofibrillar network structure upon gelation in aqueous medium at basic pH values (pH 11.0–13.0), and the fabrication of CdS nanoparticles on the gel nanofiber confers the luminescent property to these gels. Atomic force microscopy, field‐emission scanning electron microscopy, and high‐resolution transmission electron microscopy clearly reveal the presence of CdS nanoparticles in a well‐defined array on the gel nanofibers. This is a convenient way to make organic nanofiber–inorganic nanoparticle hybrid nanocomposite systems. The size of the CdS nanoparticles remains almost same before and after deposition on the gel nanofiber. Photoluminescence (PL) measurement of the CdS nanoparticles upon deposition on the gel nanofibers shows a significant blue shift in the emission spectrum of the nanoparticles, and there is a considerable change in the PL gap energy of the CdS nanoparticles after immobilization on different gel nanofibrils. This finding suggests that the optoelectronic properties of CdS nanoparticles can be tuned upon deposition on gel nanofibers without changing the size of the nanoparticles.     

Polar networks control oligomeric assembly in membranes

Polar interactions have a profound influence on membrane stability and structure. A membrane-solubilized GCN4 peptide, MS-1, is used to study the impact of polar networks. Amide functionalities from amino acid side chains have been shown to promote peptide oligomerization, but lacked specificity. Herein, the hydrogen bonding interactions of an Asn side chain are coupled with the hydroxyl of Ser or Thr to generate a polar network. Analytical ultracentrifugation and fluorescence resonance energy transfer studies indicate that a trimer assembly is established where each membrane-embedded hydrogen bond contributes 1 kcal mol-1.     

Computational design of heterochiral peptides against a helical target

Polypeptides incorporating D-amino acids occasionally occur in nature and are an important class of pharmaceutical molecules. With the use of heterochiral Monte Carlo (HCMC), a method inspired by the de novo design of proteins, we develop peptide scaffolds for interacting with a molecular target, a left-handed alpha-helix. The HCMC approach concurrently seeks to optimize a peptide sequence, its internal conformation, and its docked conformation with a target surface. Several major classes of interactions are observed: (1) homochiral interactions between two alphaL helices, (2) heterochiral interactions between an alphaL and an alphaR helix, and (3) heterochiral interactions between the alphaL target and novel nonhelical structures. We explore the application of HCMC to simulating the preferential enantioselectivity of heterochiral complexes. Implications for biomimetic design in molecular recognition are discussed.     

Dissolution of Ca3(AsO4)2 · 2H2O in the system CaOAs2O5H2O at 35, 40, 45 and 50°C and the related thermodynamic data

Calcium arsenate dihydrate is precipitated at pH 7.0 and its dissolution in aqueous solutions at temperatures of 35, 40, 45 and 50°C and a pH of between 3.0 and 8.0 is investigated. The thermodynamic parameters ΔG⁰, ΔS⁰ and ΔH⁰ for the process are evaluated. Temperature dependence of solubility is obtained by the equations ?log K_TCA = $\text{9078.138}\text{T}$ ? 34.0468 + 0.0821421 T     

Hole-polarons and bipolarons in the Holstein t − J model: Relevance of inter-site hole-phonon interaction

The interaction of the doped holes with lattice vibrations in an antiferromagnetic (AF) background is studied using the $t?J$-Holstein model on an 8-site cluster with 2-holes by an exact method. The phonon mediated interactions between the holes at nearest-neighbor (NN) sites are considered. We have calculated the effective kinetic energy, hole-phonon and hole–hole correlations, two hole binding energy to study the nature and stability of various quasiparticles. At negligible to very weak hole-phonon ($h?ph$) couplings, the holes get dressed by the AF background forming spin-polarons. At weak to intermediate $h?ph$ couplings, the holes are dressed by the phonon cloud forming large hole-polarons and/or nearly free hole-polarons. A narrow transition region is observed at intermediate $h?ph$ coupling depending on phonon energy, which marks the formation of S1 hole-bipolarons and small-hole-polarons. At strong coupling regime, stable hole-bipolarons are formed which may lead to superconducting condensation. We also argue that these results cannot be completely reproduced by considering pure attraction between holes. Results show the relevance of inter-site $h?ph$ coupling in high $T_c$ cuprates.     

Synthesis of some graft polymers of uracil

Poly-6-(acryloyloxymethyl)uracil was prepared by radical-catalyzed polymerization of monomeric 6-(acryloyloxymethyl)uracil. The reaction of 6-chloromethyluracil with the potassium salt of polyacrylic acids of molecular weights 5000 and 90,000 gave polymers with both carboxylate groups and 50–70% pendant uraciles. Some inferences concerning the arrangement of uracil groups are drawn from the nuclear magnetic resonance (NMR) spectra of the latter polymers. No interaction between poly(A) and the synthetic polymers could be observed.     

Grafting of vinyl monomers onto sisal fiber in aqueous solution

Graft copolymerization of acrylonitrile (AN) onto sisal fibers (chemically modified) was studied using the Mn(III)/EDTA redox system in aqueous solution. The effects of time, monomer (AN), metal ion [Mn(III)] substrate [ethylene diamine tetraacetic acid (EDTA)], temperature, and acid concentration on graft yield have been studied. The effects of thiourea on the graft yield has also been studied. A suitable mechanism is proposed.     

On a pair of nonlinear mixed integer programming problems

We consider maximin and minimax nonlinear mixed integer programming problems which are nonsymmetric in duality sense. Under weaker (pseudo-convex/pseudo-concave) assumptions, we show that the supremum infimum of the maximin problem is greater than or equal to the infimum supremum of the minimax problem. As a particular case, this result reduces to the weak duality theorem for minimax and symmetric dual nonlinear mixed integer programming problems. Further, this is used to generalize available results on minimax and symmetric duality in nonlinear mixed integer programming.     

Using non-Gaussian density functional fits to improve relative free energy calculations

The accurate and reliable computation of relative free energy differences remains an important long-term goal. Major stumbling blocks for achieving this goal reflect the difficulty of sampling in a known fashion along the reaction coordinate and of maximally combining information that has been collected from the simulation along the reaction coordinate. In this paper we examine the utility of a probability density functional type fit to the distribution of work events collected during a nonequilibrium sample along the reaction coordinate. This approach can readily be generalized to equilibrium sampling and has the potential to estimate the quality of a relative free energy estimate as data are being collected. The method may have the greatest utility for nonequilibrium sampling where non-Gaussian work distributions are generally present that are strongly dominated by rare event sampling in the tail region. We believe that the approach can be used to augment the design and the error analysis of relative free energy computations thus improving the ability to reliably and with known accuracy compute a relative free energy.