Computational materials science

Editorial

Computational materials science     

Cuticular lipids of the booklouse,Liposcelis bostrychophila: hydrocarbons,aldehydes, fatty acids,and fatty acid amides

The booklouse, Liposcelis bostrychophila, is an increasingly common pest of stored food products worldwide. We report here the cuticular lipid composition of this pest (the first report of the hydrocarbons of any member of the Order Psocoptera and the first report of fatty acid amides as cuticular components for any insect). No unsaturated hydrocarbons were present. A homologous series of n-alkanes (C₂₁–C₃₄), monomethyl alkanes (3-, 4-, 5-, 7-, 9-, 11-, 12-, 13- and 15-methyl-) with a carbon chain range of C₂₈–C₄₂, and dimethyl alkanes (3, 7-; 9, 13-; 11, 15-; 13, 17-; 9, 21-; 11, 19-; and 13, 21-); with a carbon number range of C₃₁–C₄₃ were identified. The relative abundances of these hydrocarbons were low, comprising approximately 0.0125% of total biomass. The amides were a homologous series (C₁₆–C₂₂ in chain length), with the major amide being stearoyl amide. In addition to the amides, free fatty acids (C_16:1, C_16:0, C_18:2, C_18:1, and C_18:0 in chain length) and three straight chain aldehydes (C₁₅, C₁₆, and C_17:1 in chain length) also occurred as cuticular components. These findings are discussed in terms of the chemical and physiological ecology of this species.     

Efficient clustering of uncertain data streams

Clustering uncertain data streams has recently become one of the most challenging tasks in data management because of the strict space and time requirements of processing tuples arriving at high speed and the difficulty that arises from handling uncertain data. The prior work on clustering data streams focuses on devising complicated synopsis data structures to summarize data streams into a small number of micro-clusters so that important statistics can be computed conveniently, such as Clustering Feature (CF) (Zhang et al. in Proceedings of ACM SIGMOD, pp 103–114, 1996) for deterministic data and Error-based Clustering Feature (ECF) (Aggarwal and Yu in Proceedings of ICDE, 2008) for uncertain data. However, ECF can only handle attribute-level uncertainty, while existential uncertainty, the other kind of uncertainty, has not been addressed yet. In this paper, we propose a novel data structure, Uncertain Feature (UF), to summarize data streams with both kinds of uncertainties: UF is space-efficient, has additive and subtractive properties, and can compute complicated statistics easily. Our first attempt aims at enhancing the previous streaming approaches to handle the sliding-window model by using UF instead of old synopses, inclusive of CluStream (Aggarwal et al. in Proceedings of VLDB, 2003) and UMicro (Aggarwal and Yu in Proceedings of ICDE, 2008). We show that such methods cannot achieve high efficiency. Our second attempt aims at devising a novel algorithm, cluUS , to handle the sliding-window model by using UF structure. Detailed analysis and thorough experimental reports on synthetic and real data sets confirm the advantages of our proposed method.     

Preparation and flame resistance properties of revolutionary self-extinguishing epoxy nanocomposites based on layered double hydroxides

Layered double hydroxides/epoxy (LDHs/EP) nanocomposites were prepared from organo-modified LDHs, a diglycidyl ether of bisphenol A monomer (DGEBA) and amine curing agents. The organo-modified LDHs were obtained by ionic exchange of a magnesium-aluminum carbonate LDH in an acid medium. X-ray diffraction and transmission electron microscopy showed a dispersion of the layers at a nanometer scale, indicating the formation of LDH/EP nanocomposites. The thermal degradation and flame resistance properties of LDH/EP nanocomposites, montmorillonite-epoxy (MMT/EP) nanocomposites, LDH/EP microcomposites and aluminum hydroxide-epoxy microcomposites were compared by thermogravimetrical analyses, simultaneous thermal analyses, UL94 and cone calorimeter tests. Only LDH/EP nanocomposites showed self-extinguishing behavior in the horizontal UL94 test; LDH/EP microcomposites and MMT/EP nanocomposites samples burned completely showing that the unique flame resistance of LDH/EP nanocomposites is related to both the level of dispersion and the intrinsic properties of LDH clay. Furthermore, cone calorimeter revealed intumescent behavior for LDH/EP nanocomposites and a higher reduction in the peak heat release rate compared to MMT/EP nanocomposites.     

Allelopathic properties ofPolygonella myriophylla

Polygonella myriophylla is a perennial shrub endemic to the Florida scrub. Striking bare zones surround maturePolygonella stands. Quantitative measurements of root distribution show that fewPolygonella roots extend into the bare zones, supporting the hypothesis that the bare zones result from chemical interference byPolygonella with the growth of other species. Bioassays of soils collected biweekly for one year from beneathPolygonella, the bare zone, and adjacent grassed areas confirm that the germination and growth of grasses is reduced inPolygonella soil and soil from the surrounding bare zone. Compared to adjacent grassed area soil, the average germination of bahiagrass (Paspalum notatum) was 71% inPolygonella soil and 81% in bare zone soil, and average shoot dry weight was 48% inPolygonella soil and 81% in bare zone soil. Seasonal variation in the inhibition of grass germination and growth was not pronounced.     

Preparation and characterization of mesostructured polymer-functionalized sol–gel-derived thin films

The present study attempts to incorporate methacrylate-based polymers into ordered lamellar organic/inorganic nanocomposite films composed of alternating SiO₂/polymer layers. The films are prepared by dip-coating from a solution containing the monomers and silica precursors, thus leading to composite lamellar mesostructured materials through evaporation-induced self-assembly (EISA). A polymerizable coupling agent is added to covalently link the polymers to the silica matrix. The final polymer/SiO₂ hybrid material is obtained by a separate free-radical polymerization step, initiated by UV exposure or thermal treatment. Using trimethoxy(7-octen-1-yl)silane as a coupling agent, a procedure was established that preserved the mesostructure and maintained the swelling properties of the polymers, while acrylate-based coupling agents lead to a significant distortion of the film mesostructure. Structure and composition of the films were studied by X-ray diffraction, NMR and IR.     

Image analysis for interfacial area and cocontinuity detection in polymer blends

A novel image processing method was developed to extract interfacial area concentration measurements from 2D micrographs of immiscible polymer blends. Although this method can be used for analyzing different types of 2D micrographs such as optical or transmission electron microscopy images, it was designed for analyzing scanning electron microscopy (SEM) images. The method operates by detecting edges within the images and using standard image processing operations to selectively eliminate false edges. SEM images of polyethylene oxide/polystyrene (PEO/PS) blends were analyzed using this image processing method to measure the amount of interfacial area in the samples. Interfacial area per unit volume exhibits maxima for blend compositions at the boundary between droplet and cocontinuous morphologies. In addition to the detection of cocontinuity, the interfacial area measurements facilitated by this method may be used in future investigations of blend dynamics, including coalescence, drop deformation, and blend rheology studies. These measurements may also be used to quantify the effects of compatibilizers on blend morphology.     

Sulfonated poly(ether ketone ketone) ionomers as proton exchange membranes

Sulfonated poly(ether ketone ketone) ionomers (SPEKK) with ion‐exchange capacities (IEC) between 0.2 and 3.4 meq/g were prepared by sulfonating PEKK with a mixture of concentrated and fuming sulfuric acids. Sulfonation occurs only on the phenyl rings attached to ether and ketone groups. The glass transition temperature of the dry SPEKK ionomers increased linearly with increasing IEC, and the ionomers were thermally stable to ～250°C, above which desulfonation occurred. Water‐swollen ionomers exhibited microphase separated morphologies, and the average correlation length determined by small angle X‐ray scattering increased with increasing IEC. The proton conductivity of hydrated SPEKK membranes measured by impedance spectroscopy ranged from ～10^–3 to 10^–1 S/cm as the IEC increased from ～1.0 to 2.4 meq/g. Single cell performance curves on membrane‐electrode assemblies (MEA) indicated that the SPEKK membranes approached the performance of Nafion? for an IEC of 2 meq/g. POLYM. ENG. SCI., 45:1081–1091, 2005. © 2005 Society of Plastics Engineers     

Effects of branching upon some surfactant properties of sulfated alcohols

A study was undertaken to determine the surfactant properties of various sulfated alcohols. Most notably, the Krafft point and the ability to emulsify decane were studied. A series of sulfated Guerbet alcohol and Guerbet alcohol alkoxylate sulfates with 16 carbon atoms and an analogous series based upon cetyl alcohol, a linear C₁₆, were studied as hydrophobes.