Dielectric properties and thermal stability of γ-irradiated inorganic nanofiller modified PVC

The dielectric characteristics of polyvinyl chloride nanocomposites containing titania, silica and alumina at the concentration of 5% were investigated by dielectric spectroscopy. The sharp modification in the permittivity and dielectric loss of neat and irradiated PVC samples over the low frequency range may be explained by the interaction between external electrical field and the dipoles formed during high energy exposure. The material characterization is completed by the thermal stability assay based on the accumulation of carbonyl units in the sample matrices, which provides the differences in the molecular level contact between host polymer and fillers.     

Multi-stock portfolio optimization under prospect theory

We study how a behavioral agent allocates her portfolio. We consider a cumulative prospect theory investor in a single period setting with one riskless bond and multiple risky stocks, which follow a multivariate elliptical distribution. Our main result is a two-fund separation between the riskless bond and a mean?Cvariance-portfolio, up to an exogenous benchmark portfolio. The mean?Cvariance-portfolio, which we derive explicitly, is the same for all agents. Individual risk preferences are mirrored only in the participation in this portfolio. This dependence is illustrated by considering empirical returns. Furthermore we solve ill-posed optimization problems by imposing a regulatory risk constraint. Finally we address specific parameterizations of the value function by studying power, linear, and exponential utility.     

Removal of the indigo color by laser beam–denim interaction

Our experiments show that the laser fading process removes efficiently indigo-dye from denim support. We use the beams from Nd : YAG laser (1064 nm and its second harmonic 532 nm) and CO₂ (10.6 μm) lasers. Different laser pulse parameters were used in order to obtain laser power density and fluency to start the ablation process. The purpose of this work is to determine the change of denim diffuse reflectivity spectra after laser irradiation with different wavelength and different power density. The change of diffuse reflectivity coefficient was up to 17% at 450 nm wavelength (from 8% reflectivity for unirradiated denim).     

Effect of Motif‐Programmed Artificial Proteins on the Calcium Uptake in a Synthetic Hydrogel

Motif‐programmed artificial proteins with mineralization‐related activity were covalently immobilized onto the surface of a hydrogel, poly(2‐hydroxyethyl methacrylate) (PHEMA). We investigated the influence of assaying conditions upon the ability of three selected proteins (PS64, PS382 and PS458) to modulate calcification in vitro. A long‐term assay measuring the real amount of calcium phosphate phase in the protein‐modified PHEMA showed that all proteins enhanced the uptake of calcium by the hydrogel. For PS382 and PS458, this is a behaviour opposite to that displayed when the same proteins were tested in a free state by a rapid solution assay. Such difference may be attributed to a restricted mobility of the proteins due to immobilization.

     

Coupled atomic charge selectivity for optimal ligand-charge distributions at protein binding sites

Charge optimization as a tool for both analyzing and enhancing binding electrostatics has become an attractive approach over the past few years. An interesting feature of this method for molecular design is that it provides not only the optimal charge magnitudes, but also the selectivity of a particular atomic center for its optimal charge. The current approach to compute the charge selectivity at a given atomic center of a ligand in a particular binding process is based on the binding-energy cost incurred upon the perturbation of the optimal charge distribution by a unit charge at the given atomic center, while keeping the other atomic partial charges at their optimal values. A limitation of this method is that it does not take into account the possible concerted changes in the other atomic charges that may incur a lower energetic cost than perturbing a single charge. Here, we describe a novel approach for characterizing charge selectivity in a concerted manner, taking into account the coupling between the ligand charge centers in the binding process. We apply this novel charge selectivity measure to the celecoxib molecule, a nonsteroidal anti-inflammatory agent binding to cyclooxygenase 2 (COX2), which has been recently shown to also exhibit cross-reactivity toward carbonic anhydrase II (CAII), to which it binds with nanomolar affinity. The uncoupled and coupled charge selectivity profiles over the atomic centers of the celecoxib ligand, binding independently to COX2 and CAII, are analyzed comparatively and rationalized with respect to available experimental data. Very different charge selectivity profiles are obtained for the uncoupled versus coupled selectivity calculations.     

RTL Investigation on the Radiochemical Oxidation of Polyolefins

High energy radiation causes deep modification of exposed polymers. In the irradiated polymers, the main macroscopic process is the formation of free radicals. The “cooled” electron distribution at the temperature of liquid nitrogen will develop the existence of various electron gaps with certain depths by smooth heating up to room temperature. In this paper, low density polyethylene, high density polyethylene and polypropylene were subjected to the action of gamma rays for causing structural modifications. The glow curves of quantum emission were recorded by slow heating from 106 to 286 K. The characteristic shoulders were obtained, which were ascribed to various electron traps consisting of unsaturation or carbonyl groups. For depicting the influence of molecular structures, the influence of CH₃ number/100 carbon atoms on the intensity of radiothermoluminescence (RTL) signal was studied on three types of LDPEs. A sharp decrease of maximum RTL intensity at advanced branching was pointed out. A mechanism of RTL emission is based on the present measurements.     

Copper diffusion in cable-insulating materials by chemiluminescence and DSC techniques

Journal of Thermal Analysis and Calorimetry - Chemiluminescence (CL) and differential scanning calorimetry (DSC) were applied for proving the copper ion migration processes occurring within the...     

Thermal oxidation of irradiated magnetic fluids and their component surfactants and dispersing oils

Magnetic fluid applications require stability under demanding conditions. Complete magnetic fluids and their component surfactants and dispersing oils were irradiated. Their subsequent thermal oxidation was characterized by chemiluminescence and DSC. Except for polyisobutylsuccinic anhydride, irradiation sensitized the components toward oxidation. The components were ranked by stability. Complete fluids were more stable than would be predicted from their components suggesting that they may be used for nuclear applications.

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Convergence of finite element approximations of large eddy motion

Fluid motion in many applications occurs at higher Reynolds numbers. In these applications dealing with turbulent flow is thus inescapable. One promising approach to the simulation of the motion of the large structures in turbulent flow is large eddy simulation in which equations describing the motion of local spatial averages of the fluid velocity are solved numerically. This report considers “numerical errors” in LES. Specifically, for one family of space filtered flow models, we show convergence of the finite element approximation of the model and give an estimate of the error. © 2002 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 18: 689–710, 2002; Published online in Wiley InterScience (www.interscience.wiley.com); DOI 10.1002/num.10027.     

Solvated interaction energy (SIE) for scoring protein-ligand binding affinities. 1. Exploring the parameter space

We present a binding free energy function that consists of force field terms supplemented by solvation terms. We used this function to calibrate the solvation model along with the binding interaction terms in a self-consistent manner. The motivation for this approach was that the solute dielectric-constant dependence of calculated hydration gas-to-water transfer free energies is markedly different from that of binding free energies (J. Comput. Chem. 2003, 24, 954). Hence, we sought to calibrate directly the solvation terms in the context of a binding calculation. The five parameters of the model were systematically scanned to best reproduce the absolute binding free energies for a set of 99 protein-ligand complexes. We obtained a mean unsigned error of 1.29 kcal/mol for the predicted absolute binding affinity in a parameter space that was fairly shallow near the optimum. The lowest errors were obtained with solute dielectric values of Din = 20 or higher and scaling of the intermolecular van der Waals interaction energy by factors ranging from 0.03 to 0.15. The high apparent Din and strong van der Waals scaling may reflect the anticorrelation of the change in solvated potential energy and configurational entropy, that is, enthalpy-entropy compensation in ligand binding (Biophys. J. 2004, 87, 3035-3049). Five variations of preparing the protein-ligand data set were explored in order to examine the effect of energy refinement and the presence of bound water on the calculated results. We find that retaining water in the final protein structure used for calculating the binding free energy is not necessary to obtain good results; that is the continuum solvation model is sufficient. Virtual screening enrichment studies on estrogen receptor and thymidine kinase showed a good ability of the binding free energy function to recover true hits in a collection of decoys.