Activity determination without tracers in high-resolution alpha-particle spectrometry

High-resolution alpha spectrometry was applied for the activity determination of 10 reference sources containing different amounts of ²³⁸Pu, ²³⁹Pu, ²⁴⁰Pu and ²⁴²Pu. They were analyzed as blind sources using a novel spectrum analysis tool ADAM. The information needed in the spectrum unfolding was taken only from the spectrum under investigation, and no tracers were applied. Therefore, a Monte Carlo program AASI was used to compute geometrical detection efficiency of the measurement setup. All reported activities corresponded to those of the reference sources within expanded uncertainty. The developed tools can be used for the activity determination in nondestructive alpha spectrometry or when the radionuclide composition does not change during the sample processing.     

An energetic approach to predict fatigue crack initiation life of LY12CZ aluminum and 16 Mn steel

The local strain range is considered to be the main factor controlling the fatigue damage process. An energetic approach is applied to correlate the elastic-plastic stress and strain near a notch with the remotely applied stress. Fatigue crack initiation lives of LYI2CZ aluminum and 16 Mn steel are predicted from a knowledge of the uniaxial data involving parameters such as the elastic modulus, strain hardening strength and strain hardening exponent. These quantities are contained and identified with the fatigue strength coefficient C^* which together with the equivalent stress range provide an estimate for the fatigue life of metals. The results agree well with the test data available in the open literature.     

Dual representation of superhedging costs in illiquid markets

This paper studies superhedging of contingent claims in illiquid markets where trading costs may depend nonlinearly on the traded amounts and portfolios may be subject to constraints. We give dual expressions for superhedging costs of financial contracts where claims and premiums are paid possibly at multiple points in time. Besides classical pricing problems, this setup covers various swap and insurance contracts where premiums are paid in sequences. Validity of the dual expressions is proved under new relaxed conditions related to the classical no-arbitrage condition. A new version of the fundamental theorem of asset pricing is given for unconstrained models with nonlinear trading costs.     

Discrete nonlinear Schrödinger equation and polygonal solitons with applications to collapsed proteins

We introduce a novel generalization of the discrete nonlinear Schr?dinger equation. It supports solitons that we utilize to model chiral polymers in the collapsed phase and, in particular, proteins in their native state. As an example we consider the villin headpiece HP35, an archetypal protein for testing both experimental and theoretical approaches to protein folding. We use its backbone as a template to explicitly construct a two-soliton configuration. Each of the two solitons describe well over 7.000 supersecondary structures of folded proteins in the Protein Data Bank with sub-angstrom accuracy suggesting that these solitons are common in nature.     

Generalized Mann iterates for constructing fixed points in Hilbert spaces

The mean iteration scheme originally proposed by Mann is extended to a broad class of relaxed, inexact fixed point algorithms in Hilbert spaces. Weak and strong convergence results are established under general conditions on the underlying averaging process and the type of operators involved. This analysis significantly widens the range of applications of mean iteration methods. Several examples are given.     

Hexanol-induced order-disorder transitions in lamellar self-assembling aggregates of bacteriochlorophyll c in Chlorobium tepidum chlorosomes

Chlorosomes are light-harvesting complexes of green photosynthetic bacteria. Chlorosomes contain bacteriochlorophyll (BChl) c, d, or e aggregates that exhibit strong excitonic coupling. The short-range order, which is responsible for the coupling, has been proposed to be augmented by pigment arrangement into undulated lamellar structures with spacing between 2 and 3 nm. Treatment of chlorosomes with hexanol reversibly converts the aggregated chlorosome chlorophylls into a form with spectral properties very similar to that of the monomer. Although this transition has been extensively studied, the structural basis remains unclear due to variability in the obtained morphologies. Here we investigated hexanol-induced structural changes in the lamellar organization of BChl c in chlorosomes from Chlorobium tepidum by a combination of X-ray scattering, electron cryomicroscopy, and optical spectroscopy. At a low hexanol/pigment ratio, the lamellae persisted in the presence of hexanol while the short-range order and exciton interactions between chlorin rings were effectively eliminated, producing a monomer-like absorption. The result suggested that hexanol hydroxyls solvated the chlorin rings while the aliphatic tail partitioned into the hydrophobic part of the lamellar structure. This partitioning extended the chlorosome along its long axis. Further increase of the hexanol/pigment ratio produced round pigment-hexanol droplets, which lost all lamellar order. After hexanol removal the spectral properties were restored. In the samples treated under the high hexanol/pigment ratio, lamellae reassembled in small domains after hexanol removal while the shape and long-range order were irreversibly lost. Thus, all the interactions required for establishing the short-range order by self-assembly are provided by BChl c molecules alone. However, the long-range order and overall shape are imposed by an external structure, e.g., the proteinaceous chlorosome baseplate.     

A density functional theory (DFT) and time-dependent density functional theory (TDDFT) study on optical transitions in oligo(p-phenylenevinylene)-fullerene dyads and the applicability to resonant energy transfer

The optical transitions of three different size oligo(p-phenylenevinylene)-fullerene dyads (OPV(n)-MPC(60); n = 2-4) and of the corresponding separate molecules are studied using density functional theory (DFT) and time-dependent density functional theory. The DFT is used to determine the geometries and the electronic structures of the ground states. Transition energies and excited-state structures are obtained from the TDDFT calculations. Resonant energy transfer from OPV(n) to MPC(60) is also studied and the Fermi golden rule is used, along with two simple models to describe the electronic coupling to calculate the energy transfer rates. The hybrid-type PBE0 functional is used with a split-valence basis set augmented with a polarization function (SV(P)) in calculations and the calculated results are compared to the corresponding experimental results. The calculated PBE0 spectra of the OPV(n)-MPC(60) dyads correspond to the experimental spectra very well and are approximately sums of the absorption spectra of the separate OPV(n) and MPC(60) molecules. Also, the absorption energies of OPV(n) and MPC(60) and the emission energies of OPV(n) are predicted well with the PBE0 functional. The PBE0 calculated resonant energy transfer rates are in a good agreement with the experimental rates and show the existence of many possible pathways for energy transfer from the first excited singlet states of the OPV(n) molecules to the MPC(60) molecule.     

Hollow nanoparticle nanotubes with a nanoscale brick wall structure of clay mineral platelets

Long hollow inorganic nanoparticle nanotubes have been synthesized by templating of block copolymer electrospun fibers with clay mineral platelets followed by interlinking of the platelets using condensation reactions.     

Structure and Bonding in Bis(1‐naphthyl) Diselenide and Bis{[2‐(N,N‐dimethylamino)methyl]phenyl} Tetraselenide,and Their Brominated Derivatives

The formation and crystal structures of bis(1‐naphthyl) diselenide ( 1 ) and bis{[2‐(N,N‐dimethylamino)methyl]phenyl} tetraselenide ( 2 ) are described. Whereas 1 can be produced in good yields, 2 is formed only as a minor product together with the known main product, bis{[2‐(N,N‐dimethylamino)methyl]phenyl} diselenide. The composition of the reaction mixture is semi‐quantitatively estimated by ⁷⁷Se NMR spectroscopy and DFT calculations. The effect of the n²→σ*(Se–Se) and π→σ*(Se–Se) secondary bonding interactions on the Se–Se bonds is discussed both by DFT calculations and comparison with literature, as available. The bromination of 1 yields monomeric (1‐naphthyl)selenenyl bromide ( 3 ) in good yields. That of the reaction mixture of (C₆H₄CH₂NMe₂)Se_x (x = 2–4) and Se₈ afforded (C₆H₄CH₂NMe₂H)₂[SeBr₄] ( 4 ) and (C₆H₄CH₂NMe₂H)₂[SeBr₆] ( 5 ) in addition to (C₆H₄CH₂NMe₂)SeBr, which has been previously reported.     

Correlation Between the Electrical and Optical Properties of an Atmospheric Pressure Plasma During Siloxane Coating Deposition

The effect of varying process parameters on atmospheric plasma characteristics and properties of nanometre thick siloxane coatings is investigated in a reel-to-reel deposition process. Varying plasma operation modes were observed with increasing applied power for helium and helium/oxygen plasmas. The electrical and optical behaviour of the dielectric barrier discharge were determined from current/voltage, emission spectroscopy and time resolved light emission measurements. As applied power increased, multiple discharge events occurred, producing a uniform multi-peak pseudoglow discharge, resulting in an increase in the discharge gas temperature. The effects of different operating modes on coating oxidation and growth rates were examined by injecting hexamethyldisiloxane liquid precursor into the chamber under varying operating conditions. A quenching effect on the plasma was observed, causing a decrease in plasma input power and emission intensity. Siloxane coatings deposited in helium plasmas had a higher organic component and higher growth rates than those deposited in helium/oxygen plasmas.