bluuebunny/crossref_metadata_2025_split huggingface dataset:
Three‐dimensional fracture simulation with a single‐domain, direct boundary element formulation
Authors: Martha Luiz F. , Gray L. J. , Ingraffea A. R. 
Published: November 2005

AbstractAn efficient hypersingular boundary integral equation method for three‐dimensional fracture mechanics was presented in a previous paper. The details of the numerical implementation of this method are further discussed herein. In particular, an algorithm for achieving the required differentiability of the crack surface displacement function is discussed. To illustrate the utility of the method, computational results for several strongly interacting multiple‐crack geometries are presented. The calculated stress intensity factors are in excellent agreement with those obtained by an approximate analytical method due to Kachanov and Laures.
Free‐radical polymerization of styrene with p‐nitrobenzyl triphenyl phosphonium ylide as an initiator
Authors: Prajapati Kiran , Varshney Anuradha 
Published: November 2005

AbstractThe free‐radical polymerization of styrene with p‐nitrobenzyl triphenyl phosphonium ylide as an initiator in dioxane at 80 ± 1 °C in a dilatometer under a nitrogen atmosphere for 150 min resulted in a syndiotactic polymer, as evidenced by IR, 1H NMR, and 13C NMR spectroscopy. A 1H NMR spectrum showed methylene protons as triplets; 13C NMR signals of the phenyl ipso carbons were used for the determination of the tacticity. The system followed ideal kinetics. Gel permeation chromatography data were used evaluate the weight‐average molecular weight. The overall activation energy was 47 kJ/mol. Electron spin resonance spectroscopy confirmed the initiation by the phenyl radical obtained by the dissociation of the ylide and the free‐radical mode of polymerization. Differential scanning calorimetry studies showed the glass‐transition temperature of the polymer to be 342 K. © 2005 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 43: 6524–6533, 2005
Synthesis and crosslinking reaction of poly(thiourethane)s having a siloxane moiety in the side chain
Authors: Uenishi Kazuya , Sudo Atsushi , Endo Takeshi 
Published: November 2005

AbstractPoly(thiourethane)s having a siloxane moiety in the side chain were synthesized with a 5‐membered cyclic dithiocarbonate (DTC) having a siloxane group as a building block. The synthetic pathway consisted of (1) an addition reaction of the DTC with diamines and (2) polyaddition reactions of the resulting dithiols with diisocyanates. The siloxane moiety in the polymer side chain underwent a self‐condensation reaction upon exposure to moisture, and this led to a successful crosslinking reaction of the poly(thiourethane). The crosslinking on a silicate surface was accompanied by condensation between the siloxane side chain of the polymer and the silanol group on the surface, giving the corresponding surface that was permanently coated with the crosslinked polymer. © 2005 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 43: 6492–6502, 2005
Oxidation polymerization of a charge‐transfer complex of 2,6‐bis(2‐thienyl)‐1,4‐dithiafulvene with 7,7,8,8‐tetracyanoquinodimethane
Authors: Gelover‐Santiago Adriana , Naka Kensuke , Chujo Yoshiki 
Published: November 2005

AbstractA π‐conjugated poly(α‐dithienylen‐dithiafulvene) (2) was obtained by the oxidation polymerization of 2,6‐bis(2‐thienyl)‐1,4‐dithiafulvene (1) as a dithiafulvene monomer derived from 4‐(2‐thienyl)‐1,2,3‐thiadiazole. When a solution of 1 in CHCl3 was added to a stirred solution of FeCl3 in CHCl3, only the low‐molecular‐weight product 2 was obtained. The mixture was stirred for 15 h with an N2 flow. The polymerization at higher temperatures resulted in polymers with large insoluble fractions. A higher molecular weight polymer was obtained by the oxidation polymerization of a charge‐transfer complex of 1 with 7,7,8,8‐tetracyanoquinodimethane (compound 3). In contrast to 2, polymer 4 was readily soluble in dimethyl sulfoxide, dimethylformamide, and acetone and partially soluble in tetrahydrofuran and methanol and had a larger molecular weight (peak top molecular weight = 37,000). The conductivity of polymer 4 was 3 orders of magnitude larger than that of polymer 2. © 2005 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 43: 6592–6598, 2005
Improvement of the thermal stability of cluster‐crosslinked polystyrene and poly(methyl methacrylate) by optimization of the polymerization conditions
Authors: Gao Yu , Kogler Franz Rene , Schubert Ulrich 
Published: November 2005

AbstractThe polymerization conditions for polystyrene and poly(methyl methacrylate) crosslinked by 0.5 mol % of the cluster Zr6O4(OH)4(methacrylate)12 were optimized by applying a step polymerization procedure. The onset of thermal decomposition was thus increased up to about 50° for polystyrene and about 110° for poly(methyl methacrylate). The increase in thermal stability correlated with a higher char yield. The glass transition temperatures were also increased by about 15°. © 2005 Wiley Periodicals, Inc. J Polym Sci Part A: Polym Chem 43: 6586–6591, 2005
Crystallization, mechanical, and fracture behaviors of spherical alumina‐filled polypropylene nanocomposites
Authors: Zhao Hongxia , Li Robert K. Y. 
Published: November 2005

AbstractThe objectives of this paper are to study the crystallization behavior and fracture characteristics of spherical alumina (Al2O3) nanoparticle‐filled polypropylene (PP) composites. Nanocomposites containing 1.5–5.0 wt % of the Al2O3 nanoparticles (pretreated with silane coupling agent) were prepared for this investigation. Wide angle X‐ray diffraction (WAXD) results show that a small amount of β‐crystal of PP forms after adding the Al2O3 nanoparticles. According to differential scanning calorimetric (DSC) and optical microscopy (OM) measurements, the Al2O3 nanoparticles make PP spherulite size reduced and crystallization temperature of PP enhanced, by acting as effective nucleating agents. However, there are no obvious differences in the crystallinity for the virgin PP and the Al2O3/PP nanocomposites. Tensile test shows that both the Young's modulus and the yield strength of the Al2O3/PP nanocomposites increase with the particle content increasing, suggesting that the interfacial interaction between the nanoparticles and PP matrix is relatively strong. Under quasi‐static loading rate, the fracture toughness (KIC) of the Al2O3/PP nanocomposites was found to be insensitive to nanoparticle content. Under impact loading rate, the Izod impact strength and the impact fracture toughness (Gc) indicate that the impact fracture toughness increases initially with the addition of 1.5 wt % of the Al2O3 nanofillers into the PP matrix. However, with the further addition of up to 3.0 and 5.0 wt % nanoparticles, both the Izod impact strength and impact Gc change very little. By observing the single‐edge‐double‐notch (SEDN) specimens with optical microscopy after four point bending (4PB) tests, it was found that numerous crazes and microcracks form around the subcritical crack tip, indicating that crazing and microcracking are the dominant fracture mechanisms. Scanning electron microscopy (SEM) observation confirms this result. In addition, when the strain rate of 4PB tests was increased, some wave‐like branches were formed along the fractured edge for the Al2O3/PP nanocomposites. © 2005 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 43: 3652–3664, 2005
Nanoclay‐induced morphology development in chaotic mixing of immiscible polymers
Authors: Dharaiya Dhawal P. , Jana Sadhan C. 
Published: November 2005

AbstractThis study investigated the role of layered silicate clay on morphology development in chaotic mixing of two immiscible polymers, polypropylene (PP) and polyamide 6 (PA6). The study showed that clay particles helped to produce droplets of much smaller size and with narrower size distribution due to their direct influence on the breakup of PP domains. In the experiments, a small quantity of organically modified layered silicate clay was initially mixed in PP and the mixture was blended with PA6 in a chaotic mixer. All morphological forms, such as lamellas, fibrils, and droplets were seen as in the case with no clay. The clay particles reduced interfacial tension between PP and PA6 phases. As a consequence, the PP domains sustained lamellar and fibrillar forms, and thin fibrils were formed. These thin fibrils in turn broke rapidly into smaller droplets. It was also found that a large fraction of clay particles migrated into PA6 phase and contained intercalated PA6 chains in their galleries. These results indicate that clay particles did not participate in compatibilization in this system. © 2005 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 43: 3638–3651, 2005
Peroxisome Proliferator‐Activated Receptors: Potential Therapeutic Targets in Lung Disease?
Authors: Denning Gerene M. , Stoll Lynn L. 
Published: November 2005

AbstractThe peroxisome proliferator‐activated receptors (PPARs) are a family of nuclear hormone receptors that play central roles in lipid and glucose homeostasis, cellular differentiation, and the immune/inflammatory response. Growing evidence indicates that changes in expression and activation of PPARs likely modulate conditions as diverse as diabetes, atherosclerosis, cancer, asthma, Parkinson's disease, and Alzheimer's disease. Activation of these receptors by natural or pharmacologic ligands leads to both gene‐dependent and gene‐independent effects that alter the expression of a wide array of proteins. In the lung, PPARs are expressed by alveolar macrophages, as well as by epithelial, endothelial, and smooth muscle cells. Studies both in vitro and in vivo suggest that PPAR ligands may have anti‐inflammatory effects in asthma, pulmonary sarcoidosis, and pulmonary alveolar proteinosis, as well as antiproliferative and antiangiogenic effects in epithelial lung cancers. Further studies to understand the contribution of these receptors to health and disease will be important for determining whether they represent a promising target for therapeutic intervention. Pediatr Pulmonol. © 2005 Wiley‐Liss, Inc.
Comment on “A simplified model to calculate the higher surface energy of free‐standing nanocrystals” [phys. stat. sol. (b) 242, No. 8, R76–R78 (2005)]
Authors: Qi W. H. 
Published: November 2005

AbstractIn the Rapid Research Letter by Dan Xie et al. [phys. stat. sol. (b) 242, R76–R78 (2005)], a method is developed to calculate the higher surface energy of free‐standing nanoparticles. However, due to errors in the formula manipulation and improper calculation of the surface‐to‐volume ratio, the surface energy of nanoparticles is overestimated. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
Reply to “Comment on ‘A simplified model to calculate the higher surface energy of free‐standing nanocrystals’” [phys. stat. sol. (b) 242, No. 15, R129–R130 (2005)]
Authors: Xie Dan , Wang Mingpu , Cao Lingfei 
Published: November 2005

AbstractSome potential problems in our recent letter [D. Xie et al., phys. stat. sol. (b) 242, R76 (2005)], which have been pointed out by a comment [W. H. Qi, phys. stat. sol. (b) 242, R129 (2005)] are discussed in detail. Furthermore, the formation enthalpies of nanocrystals are calculated by using the equation of surface energies established in the mentioned letter, and the fact that the predicted formation enthalpy values are consonant with the corresponding experimental results of Mo and W nanocrystals verifies the appearance of the higher surface energy of nanocrystals in return. (© 2005 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim)
DFT study of a single F center in cubic SrTiO3 perovskite
Authors: Evarestov R. A. , Kotomin E. A. , Zhukovskii Yu. F. 
Published: November 2005

AbstractVarious properties of a cubic phase of SrTiO3 perovskite containing single F centers (neutral oxygen vacancies), including energies of their formation and migration, were simulated using different formalisms of density functional theory (DFT) as implemented into CRYSTAL‐2003 and VASP computer codes. The lattice relaxation around the F center was found to be sensitive to both shape and size of supercells used. The larger the supercell, the closer the defect energy level in the bandgap lies to the conduction band bottom. It approaches the optical ionization energy of 0.49 eV for 270‐ and 320‐atom supercells, where the distance between neighboring defects increases up to four lattice constants. The defect bandwidth decreases for these supercells down to 0.02 eV, i.e., the defect–defect interaction becomes negligible. Thus, the two different first‐principles periodic approaches combined provide results that are converged with respect to the supercell size and correspond to a single defect limit. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006
Measurement of sulfur isotope composition (δ34S) by multiple‐collector thermal ionization mass spectrometry using a 33S‐36S double spike
Authors: Mann Jacqueline L. , Kelly W. Robert 
Published: November 2005

AbstractA new analytical technique is described for the determination of δ34S that is comparable to or better than modern gas source mass spectrometry in precision and accuracy, but requires about a factor of 10 less sample. The technique is based on the production of singularly charged arsenic sulfide molecular ions (AsS+) by thermal ionization using silica gel as an emitter and combines multiple‐collector thermal ionization mass spectrometry (MC‐TIMS) with a 33S‐36S double spike to correct instrumental fractionation. Three international sulfur standards (IAEA‐S‐1, IAEA‐S‐2, and IAEA‐S‐3) were measured to evaluate the precision and accuracy of the new technique and to evaluate the consensus values for these standards. Two different double spike preparations were used. The δ34S values (reported relative to Vienna Canyon Diablo Troilite (VCDT), (δ34S (‰) = ([((34S/32S)sample/(34S/32S)VCDT − 1) × 1000]), 34S/32SVCDT = 0.0441626) determined were −0.32 ± 0.04‰ (1σ, n = 4) and −0.31 ± 0.13‰ (1σ, n = 8) for IAEA‐S‐1, 22.65 ± 0.04‰ (1σ, n = 7) and 22.60 ± 0.06‰ (1σ, n = 5) for IAEA‐S‐2, and −32.47 ± 0.07‰ (1σ, n = 8) for IAEA‐S‐3. The amount of natural sample used for these analyses ranged from 0.40 to 2.35 µmol. Replicate determinations of each standard showed less than 0.5‰ variability (IAEA‐S‐1 <0.4‰, IAEA‐S‐2 <0.2‰, and IAEA‐S‐3 <0.2‰). Because the technique is based on thermal ionization of AsS+, and As is mononuclidic, corrections for interferences or for scale contraction/expansion are not required. The availability of MC‐TIMS instruments in laboratories around the world makes this technique immediately available to a much larger scientific community who require highly accurate and precise measurements of sulfur. Published in 2005 by John Wiley & Sons, Ltd.
Direct infusion mass spectrometry as a fingerprint of protein‐binding media used in works of art
Authors: Peris‐Vicente J. , Simó‐Alfonso E. , Gimeno Adelantado J. V. , Doménech Carbó M. T. 
Published: November 2005

AbstractA direct infusion mass spectrometry method for the characterization of proteinaceous glues from binding media used in pictorial works of art prior to conservation or restoration treatment is proposed. Amino acids are released by acid hydrolysis and dissolved in a mixture of acidic water and ethanol. This mixture is directly infused into a mass spectrometer without any derivatization. The mass spectrometer is operated in positive ion electrospray mode (ESI‐MS) to yield [M+H]+ ions for the amino acids. Relative amounts of each amino acid are calculated for each protein (beef and porcine gelatines, albumin, casein and egg). The analyzed proteins were satisfactorily distinguished. The method is easy and fast, and shows good sensitivity and resolution. The proposed method has been successfully applied to artistic samples from items of the cultural heritage of Valencia (Spain). Copyright © 2005 John Wiley & Sons, Ltd.
Liquid chromatography/mass spectrometric analysis of rat samples for in vivo metabolism and pharmacokinetic studies of ginsenoside Rh2
Authors: Qian Tianxiu , Cai Zongwei , Wong Ricky N. S. , Jiang Zhi‐Hong 
Published: November 2005

AbstractIn vivo metabolism and pharmacokinetic studies on rat were conducted for ginsenoside Rh2, one of the components from ginseng that shows promise of anticancer activity. Liquid chromatography/mass spectrometry (LC/MS) and tandem mass spectrometry (MS/MS) with electrospray ionization were used to determine Rh2 and its metabolites in rat plasma, urine and feces. An average half‐life of 16 min in plasma was obtained after intravenous administration to male Sprague‐Dawley rats at 5 mg/kg. No Rh2 was detected in plasma samples collected from 0 to 24 h following oral administration at 100 mg/kg, and only 0.12–0.25% of the dosed amount was found in the feces samples collected from 0 to 48 h after oral administration at 100 mg/kg. Three metabolites of Rh2 were detected in the feces samples. Oxygenation and deglycosylation were found to be the major metabolic pathways of Rh2. Intense metabolism, rather than excretion, appears to be the reason for the fast clearance of this ginsenoside. Copyright © 2005 John Wiley & Sons, Ltd.
Resonant inelastic x‐ray scattering from highly correlated dysprosium compounds
Authors: Zhou K. J. , Cui M. Q. , Hua W. , Zhao Y. D. , Huang Y. Y. 
Published: November 2005

AbstractDy2O3 and Dy metal's resonant inelastic x‐ray scattering (RIXS) spectra were measured in the Beijing Synchrotron Radiation Facility. As a bulk sensitive probe and two‐photon process, RIXS provides more information on the electronic structure of matter. In this full RIXS experiment, the 2p64fn→ 2p54fn5d1 (2p54fn + 15d0) → 2p63d94fn5d1 (2p63d94fn + 15d0) channel of two samples (Dy2O3 and Dy metal) was studied. Further comparison shows that there are many differences in the RIXS spectra. Dy metal has only a single resonance and its 5d band is broader than that of Dy2O3. In the resonant regime, it has a lower final state energy, whereas in the non‐resonant regime it exceeds Dy2O3. This causes a broader bandwidth of the main final state B and a narrower bandwidth in the resonant and non‐resonant regime. The pre‐edge structure in Dy L3 absorption spectra was also resolved using RIXS, which cannot be seen in conventional XAS owing to 2p core hole lifetime broadening. Copyright © 2005 John Wiley & Sons, Ltd.
Refinement and retrenchment for programming language data types
Authors: Beckert Bernhard , Schlager Steffen 
Published: November 2005

Abstract
Refinement is a well-established and accepted technique for the systematic development of correct software systems. However, for the step from already refined specification to implementation, a correct refinement is often not possible because the data types used in the specification respectively the implementation language differ. In this paper, we discuss this problem and its consequences, using the integer data types of Java as an example, which do not correctly refine the mathematical integers ℤ. We present a solution, which can be seen as a generalisation of refinement and a variant of retrenchment. It has successfully been implemented as part of the KeY software verification system.
Energy requirements of infants
Authors: Butte Nancy F 
Published: November 2005

AbstractObjectiveTo estimate the energy requirements of infants from total energy expenditure and energy deposition during growth.DesignEnergy requirements during infancy were estimated from total energy expenditure measured by the doubly labelled water method and energy deposition based on measured protein and fat gains.SettingDatabase on the total energy expenditure and energy deposition of infants was compiled from available studies conducted in China, Chile, Gambia, Mexico, Netherlands, UK, and USA.SubjectsHealthy, term infants.ResultsTotal energy requirements (kJ day−1) increased with age and were higher in boys than girls due to differences in weight. Energy requirements decreased from 473 kJ kg−1per day for boys and 447 kJ kg−1per day for girls at 1 month of age to 337 kJ kg−1per day for boys and 341 kJ kg−1per day for girls at 6 months of age, and thereafter tended to plateau. Energy deposition as a percentage of total energy requirements decreased from 40% at 1 month to 3% at 12 months of age. These estimates are 10–32% lower than the 1985 FAO/WHO/UNU recommendations which were based on observed energy intakes of infants.ConclusionsRecommendations for the energy intake of infants should be revised based on new estimates of total energy expenditure and energy deposition.
Consequences of food energy excess and positive energy balance
Authors: Uauy Ricardo , Díaz Erik 
Published: November 2005

AbstractThis paper discusses possible consequences of energy excess throughout the life cycle. Firstly we consider the effects of foods on hunger, satiety and satiation. Also, the changes in food availability and consumption in relation to changes in social and economic determinants of energy excess. The relationship between physical activity and energy intake (EI) is also considered. Secondly we explore the definition of energy excess and the metabolic effects of macronutrients (mainly in relation to fuel partitioning oxidation/storage) on energy balance. The cellular and molecular regulation determined by specific genes involved in lipogenesis, fuel partitioning and/or in energy dissipation are explored. Thirdly, we examine the main consequences induced by energy excess and positive energy balance, starting with the alterations in glucose utilisation (insulin resistance) leading to type 2 diabetes and the linkage of energy excess with other non-communicable diseases (NCDs). Biological, social and psychological consequences during perinatal, childhood and adolescence periods are specifically analysed. Fourthly, the transition from energy deficit to excess, under the optic of a developing country is analysed with country examples drawn from Latin America. The possible role of supplementary food programmes in determining positive energy balance is discussed especially in relation to pre-school and school feeding programmes. Fifthly, we deal with the economic costs of energy excess and obesity related diseases. Finally, some areas where further research is needed are described; biological and genetic determinants of individual and population energy requirements, foods and food preparations as actually consumed, consumer education and research needs on social determinants of energy imbalances.
Estimating energy requirements: regression based prediction equations or multiples of resting metabolic rate
Authors: Goran Michael I 
Published: November 2005

AbstractEnergy requirements have traditionally been determined based on multiples of resting metabolic rate (RMR), known as Physical Activity Levels (PAL). With more data from doubly labelled water studies alternative approaches for estimating energy requirements have been suggested. Statistical analysis reveals that body weight explains more of the variance in total energy expenditure (TEE) than does RMR. The explanation for this phenomenon is that body weight contributes to the variance of both RMR and the other major determinant of TEE, i.e. physical activity related energy expenditure. Thus, in effect, the regression-based approach provides a more physiological appropriate model for TEE. Its major departure from tradition, difference from current adult proposals, and time taken for acceptance are the disadvantages of the regression-based approach.