A study of degradation of low density polyethylene under natural weathering conditions

The effects of natural weathering on mechanical properties and chemical structure of low density polyethylene have been studied. It is found that no simple correlation exists between the development of carbonyl groups and mechanical properties such as stress or strain at break or elastic modulus. It appears that there is recovery in the mechanical properties during the winter months.     

Prediction of Chemical-Physical Properties by Neural Networks for Structures

Here we present an overview of a new approach to cheminformatics based on recursive neural networks. This approach allows for combining the flexibility and advantages of neural networks with the representational power of structured domains. Current advances, which include applications to the prediction of the solvation free energy of small molecules in water and of the glass transition temperature of (meth)acrylic polymers are reported.     

Simultaneous separation of nitrofuran antibiotics and their metabolites by using micellar electrokinetic capillary chromatography

Mixtures comprising nitrofuran antibiotics (NFA) and nitrofuran metabolites (NFM) were resolved for the first time by using MEKC. Sodium deoxycholate (SDC) was chosen as the micelle-forming surfactant. Optimization of separation conditions was achieved by using a central composite experimental design (CCD) approach. Experimental parameters such as concentration ratio of borate to phosphate in the buffer, pH of the running electrolyte and voltage were investigated. The effect of concentration of the surfactant on resolution was significant. Under optimal conditions of 80 mM SDC, pH 9.0, (20 mM borate + 20 mM phosphate) and 16 kV, the resolution between eight consecutive peak pairs ranged from 1.9 to 11.8. Due to the absence of a UV-active chromophore in the metabolites, they were derivatized with 2-nitrobenzaldehyde (2-NBA). In order to mimic a proposed extraction procedure for the analysis of both NFA and/or derivatized NFM in a sample, aqueous samples (prederivatized with 2-NBA) were extracted by using C(18) SPE cartridges. After washing with H(2)O, the cartridges were eluted with a small portion of organic solvent with weak elution characteristics to remove excess 2-NBA (hexane was chosen). Target analytes were then recovered with ACN. Excellent reproducibility of migration time (t(mig)) was achieved for all analytes using the developed MECC approach, with absolute t(mig) <1% RSD and t(mig) ratio <0.2% RSD, and peak area ratio was 4% RSD. The LOD for each compound, calculated by extrapolating to an S/N of 3, were found to be 0.19-2.0 microg/mL.     

Sorption and kinetic properties of radiocesium-selective organomineral sorbents

Comparative analysis of the sorption and kinetic properties was carried out for organomineral sorbents synthesized by two routes: (1) from an organomineral suspension and (2) from aqueous-organic solutions.     

Formation of free radicals during the oxidation of N-methylhydroxyurea with dioxovanadium(V) ions

Unlike the oxidation of hydroxyurea with dioxovanadium(V) ions, which proceeds through the formation of a single free radical, oxidation of N-methylhydroxyurea is characterized by consecutive formation of two oxygen-based free radicals, as recorded by EPR spectroscopy. Although the consumption of overall five V(V) ions per N-methylhydroxyurea molecule has been determined, the formation of NO, or was not observed. These results are in accordance with a previous suggestion that nitric oxide transfer requires an unsubstituted acylhydroxylamine group.     

A Motif for Infinite Metal Atom Wires

A new motif for infinite metal atom wires with tunable compositions and properties is developed based on the connection between metal paddlewheel and square planar complex moieties. Two infinite Pd chain compounds, [Pd₄(CO)₄(OAc)₄Pd(acac)₂] 1 and [Pd₄(CO)₄(TFA)₄Pd(acac)₂] 2 , and an infinite Pd? Pt heterometallic chain compound, [Pd₄(CO)₄(OAc)₄Pt(acac)₂] 3 , are identified by single‐crystal X‐ray diffraction analysis. In these new structures, the paddlewheel moiety is a Pd four‐membered ring coordinated by bridging carboxylic ligands and μ₂ carbonyl ligands. The planar moiety is either Pd(acac)₂ or Pt(acac)₂ (acac=acetylacetonate). These moieties are connected by metallophilic interactions. The results showed that these one‐dimensional metal wire compounds have photoluminescent properties that are tunable by changing ligands and metal ions. 3 can also serve as a single source precursor for making Pd₄Pt bimetallic nanostructures with precise control of metal composition.     

Exploiting the high-affinity phosphonate–hydroxyapatite nanoparticle interaction for delivery of radiation and drugs

Hydroxyapatite is biocompatible and used in various biomedical applications. Here, we generated hydroxyapatite nanoparticles (HNPs) of various sizes (40–200 nm) and demonstrated that they can be stably loaded with drugs or radioisotopes by exploiting the high-affinity HA–(poly)phosphonate interaction. Clinically available phosphonates, clodronate, and Tc-99m-methylene-diphosphonate (Tc-99m-MDP), were efficiently loaded onto HNPs within 15 min. Biodistribution of radiolabeled HNP-MDP-Tc99m in mice was monitored non-invasively using microSPECT-CT. Imaging and dosimetry studies indicated that the HNPs, regardless of size, were quickly taken up by Kupffer cells in the liver after systemic administration into mice. Clodronate loaded onto HNPs remained biologically active and were able to result in selective depletion of Kupffer cells. This method of drug or isotope loading on HA is fast and easy as it eliminates the need for additional surface modifications of the nanoparticles.     

Shakedown Analysis of Nonsandwich Structures*

This paper presents a simple method of evaluating the alternating plasticity limit of structures with nonsandwich cross sections under combined stresses. Mathematical programming and matrix formulations are used. A procedure that enables the actual shakedown limit of the nonsandwich structure to be found is then given. Illustrative numerical examples are presented.     

Entropy-based evaluation function in a multi-objective approach for the investigation of the genetic code robustness

The genetic code is the interface between the genetic information stored in DNA molecules and the proteins. Considering the hypothesis that the genetic code evolved to its current structure, some researches use optimization algorithms to find hypothetical codes to be compared to the canonical genetic code. For this purpose, a function with only one objective is employed to evaluate the codes, generally a function based on the robustness of the code against mutations. Very few random codes are better than the canonical genetic code when the evaluation function based on robustness is considered. However, most codons are associated with a few amino acids in the best hypothetical codes when only robustness is employed to evaluate the codes, what makes hard to believe that the genetic code evolved based on only one objective, i.e., the robustness against mutations. In this way, we propose here to use entropy as a second objective for the evaluation of the codes. We propose a Pareto approach to deal with both objectives. The results indicate that the Pareto approach generates codes closer to the canonical genetic code when compared to the codes generated by the approach with only one objective employed in the literature.     

New solvers for higher dimensional poisson equations by reduced B‐splines

We use higher dimensional B‐splines as basis functions to find the approximations for the Dirichlet problem of the Poisson equation in dimension two and three. We utilize the boundary data to remove unnecessary bases. Our method is applicable to more general linear partial differential equations. We provide new basis functions which do not require as many B‐splines. The number of new bases coincides with that of the necessary knots. The reducing process uses the boundary conditions to redefine a basis without extra artificial assumptions on knots which are outside the domain. Therefore, more accuracy would be expected from our method. The approximation solutions satisfy the Poisson equation at each mesh point and are solved explicitly using tensor product of matrices. © 2013 Wiley Periodicals, Inc. Numer Methods Partial Differential Eq 30: 393–405, 2014