Molecular dynamics simulations of polyphosphazenes: poly[bis(chloro)phosphazene][NPCl2] n

Suitable parameter sets for the CHARMm force field were derived for the structural units in polychlorophosphazene [P=N, P N, P Cl] using the Dinur Hagler energy second derivative procedure based on quantum mechanical SCI calculations using the 6–31G^* basis set. To validate the reliability of the parameter set, structural results obtained with CHARMm for the adopted model compounds (OP₂NCl₅ and OP₃N₂Cl₅) were compared with those derived fromab initio quantum mechanics using the 6–31G^* basis set. Application of molecular dynamics (MD) simulations in combinatioin with the available X-ray diffraction data provided structural and conformational information on the polymer. The calculation made using the periodic boundary conditions (PBC) agree well with the polychlorophosphazene ordered in a monoclinic unit cell (a=5.98,b=12.99,c=4.92 A; β=111.7). This model was stabilized mainly by the image atoms contribution to the electrostatic energy term and had aquasi-planar conformation of the backbone chain (glide symmetry). The MD calculations also provided evidence that the difference between single and double PN bonds is less marked than that measured experimentally. This result is, however, in agreement with more recent and accurate X-ray studies on poly(methylphosphazene). Validation of the polymer model provided a complete picture, otherwise experimentally inaccessible, of the internal fluctuations of the polymeric chains.     

Finite element analysis of partly wrinkled reinforced prestressed membranes

Wrinkling is a well known phenomenon experimented by tension membranes in Civil Engineering applications. This paper will present an efficient numerical technique for the computational simulation of such wrinkles in a prestressed membrane. In particular, the relaxed energy approach (Pipkin in IMA J Appl Math 36:85–99, 1986) is particularized for prestressed membranes (Gil in Textile composites and inflatable structures, CIMNE, 2003) undergoing moderate strains. Wrinkling conditions in terms of the Euler-Lagrange finite deformation tensor along principal directions will be obtained. This will provide a framework to describe properly the initial instant when wrinkles start to be encountered in a prestressed Saint Venant–Kirchhoff hyperelastic membrane. Subsequently, a modified Helmholtz’s free energy functional will be introduced with the purpose of describing the modified constitutive behaviour of the continuum after the onset of wrinkling. Consistent derivations of the stress tensor as well as the constitutive tensor will de depicted. The results will be particularized for membranes and cables in a Finite Element discretization basis. Some numerical examples will prove the accuracy and robustness of the described algorithm.     

Effects of organic farming on minerals contents and aroma composition of Clemenules mandarin juice

Consumers demand organic products because they believe that the organic products are more flavorful and respectful to the environment and human health. The effects of organic farming on the minerals contents and aroma composition of Clemenules mandarin juices were studied. Minerals (Fe, Cu, Mn, Zn, Ca, Mg, K, and Na) were quantified using atomic absorption-emission spectroscopy, while volatile compounds were extracted using the dynamic headspace technique and were identified and quantified by GC–MS. In general, organic farming produced a mandarin juice with a higher quality than that produced by conventional agricultural practices. Higher concentrations of both minerals and positive volatile compounds were found in the organic juice, while the formation of off-flavors was higher in the conventional juice, although threshold values were not reached.     

A computational study of LP-based heuristic algorithms for two-dimensional guillotine cutting stock problems

In this paper we develop and compare several heuristic methods for solving the general two-dimensional cutting stock problem. We follow the Gilmore-Gomory column generation scheme in which at each iteration a new cutting pattern is obtained as the solution of a subproblem on one stock sheet. For solving this subproblem, in addition to classical dynamic programming, we have developed three heuristic procedures of increasing complexity, based on GRASP and Tabu Search techniques, producing solutions differing in quality and in time requirements. In order to obtain integer solutions from the fractional solutions of the Gilmore-Gomory process, we compare three rounding procedures, rounding up, truncated branch and bound and the solution of a residual problem. We have coded and tested all the combinations of algorithms and rounding procedures. The computational results obtained on a set of randomly generated test problems show their relative efficiency and allow the potential user to choose from among them, according to the available computing time. Rceived: January 9, 2001 / Accepted: December 10, 2001     

Multivariate evaluation of Spanish educational research journals

This paper informs about an evaluation of Spanish educational research journals using the modality of reputation inferred from survey data. Univariate and multivariate patterns are offered. Specifically cluster analysis and non-parametric multidimensional scaling reveal themselves as useful methods to inquire the complexity of this scientometric question which is the evaluation of periodical series. This revised version was published online in June 2006 with corrections to the Cover Date.     

Analysis of the cooling capability of steam generators during the loss of residual heat removal system at midloop operation with closed primary system

Loss of residual heat removal system (RHRS) at midloop operation is one of the most significant core damage risk contributor at low power and shutdown conditions. During this kind of transients the reflux-condensation is one of the cooling mechanisms anticipated in the abnormal procedure of loss of RHRS at midloop level. In this sense, several simulations of loss of the RHRS with closed primary system with the TRACE V4.160 code have been performed considering different availability of steam generators. The present study aims to analyze the thermal-hydraulic behavior after the loss of RHRS at midloop conditions with the reflux-condensation as the only cooling mechanism available and to investigate the capability of this cooling mechanism. The simulation results show that one steam generator is sufficient to remove core decay heat of 11 MW obtaining an equilibrium pressure, but the core uncovery depends on the number of steam generators operating. Finally, an analysis of the abnormal procedure and the event trees of the loss of RHRS sequences at midloop operation has been performed taking into account the results obtained in the simulation with TRACE.     

Using artificial intelligence to model heavy plate mill rolling

This research summary discusses the application of neural networks, evolutionary strategies, and other artificial intelligence techniques in the modeling and optimization of the models used for temperature, rolling force, and torque calculation in heavy plate milling.     

Effect of Particle Size on Monometallic and Bimetallic (Au,Pd)/C on the Liquid Phase Oxidation of Glycerol

The influence of metal particle size of monometallic and bimetallic supported catalysts (Au, Pd, Au–Pd)/C was studied using as a model reaction the liquid phase oxidation of glycerol. By tuning the metal particle size from 2 to 16 nm a progressive decrease of activity and simultaneously an increase in the selectivity to sodium glycerate was observed. Moreover, the influence of the temperature was studied and it was found that by increasing the temperature, only with a large particle size the formed glycerate was retained and not over-oxidized to tartronate.     

A Study of Ozone Generation by Negative Corona Discharge Through Different Plasma Chemistry Models

The Steady radial distribution of chemical species in a wire‐to‐cylinder ozone generator filled with pure oxygen has been computed by applying four different plasma chemistry models of increasing complexity. The most complete model considers ten species (e, O₂ ⁺, O₂ ^?, O₃ ^?, O^?, O₂, O₂(¹Δ_g), O₂(¹∑_g ⁺), O and O₃) and 79 reactions, including ionization by electron impact, electron attachment and detachment, electron-ion recombination, charge transfer, etc. The chemical model is coupled with the electrical model through Poisson's equation. The spatially averaged ozone density has been computed as a function of the current intensity and compared with the experimental values obtained by UV spectroscopy.