bluuebunny/crossref_metadata_2025_split huggingface dataset:
Flame retardancy and thermal degradation of intumescent flame retardant polypropylene with MP/TPMP
Authors: Xing Weiyi , Song Lei , Lu Hongdian , Hu Yuan , Zhou Shun 
Published: November 2008

AbstractThe performances of the novel intumescent flame retardant (IFR) polypropylene (PP) composites containing melamine phosphate (MP) and tris(1‐oxo‐2,6,7‐trioxa‐1‐phosphabicyclo[2,2,2]methylene‐4)phosphate (TPMP) were investigated. The flame retardancy of IFR‐PP system was characterized by limiting oxygen index (LOI) and UL 94 and cone calorimeter. The morphology of the char obtained after cone calorimeter testing was studied by scanning electron microscopy (SEM). The thermal oxidative degradation (TOD) of the composites was investigated by using thermogravimetric analysis (TGA) and real‐time Fourier transform infrared spectroscopy (RT‐FTIR). Compared with the PP/ TPMP or PP/ MP binary composite, at the same addition level, the LOI values of the PP/MP/TPMP ternary composites increase and reach V‐0 at the suitable MP/TPMP ratio. The results of TGA and RT‐FTIR showed the existence of the interaction between IFR and PP. Copyright © 2008 John Wiley & Sons, Ltd.
The effectiveness of a psycho‐educational group after early‐stage breast cancer treatment: results of a randomized French study
Authors: Dolbeault S. , Cayrou S. , Brédart A. , Viala A. L. , Desclaux B. , Saltel P. , Gauvain‐Piquard A. , Hardy P. , Dickes P. 
Published: November 2008

AbstractBackground: Many women with breast cancer need psychological help to cope more effectively after treatment. Cognitive and behavioural techniques are not yet well established in France. A multi‐site randomized study was conducted to evaluate the effects of a psycho‐educational group intervention in this population.Methods: Two hundred and three patients, recruited after primary treatment, were randomly assigned either to a treatment group (psycho‐educational intervention) or to a waiting‐list control group. The 8‐week programme of 2 h sessions comprised of thematic discussions, information and training in stress management techniques. Evaluation at baseline, after 8 sessions, and 1 month after programme completion, included evaluations using the STAI, POMS, MAC, EORTC QLQ‐C30 and EORTC QLQ‐BR23 breast module scales.Results: We observed a significant reduction in anxiety (STAI, POMS) among group participants, a reduction in anger, depression and fatigue (POMS), a significant improvement in vigor and interpersonal relationships (POMS), in emotional and role functioning, in health status and fatigue level (EORTC QLQ‐C30). In contrast, coping strategies (MAC) were not significantly different between groups. No group‐related negative effects were observed and the global satisfaction levels were very high.Conclusion: This study demonstrates the feasibility and effectiveness of a psycho‐educational intervention, which can accelerate the reduction of those negative affects which are present at the end of treatment. It represents an excellent complement or an alternative to individual psycho‐oncologic therapeutic support, widely proposed in France, and should now be tested in groups with other types of cancer and at other disease phases. Copyright © 2008 John Wiley & Sons, Ltd.
On the Mechanisms of Titanium Particle Reactions in O2/N2 and O2/Ar Atmospheres
Authors: Andrzejak Timothy A. , Shafirovich Evgeny , Varma Arvind 
Published: November 2008

AbstractCombustion of titanium particles in air may potentially be used for the in situ synthesis of nanoscale TiO2 particles, which can photocatalytically degrade chemical and biological air pollutants. The knowledge of Ti particle reactions in O2‐containing atmospheres is required to develop this method. In the present work, large (∼3 mm) single Ti particles were heated by a laser in O2/N2 and O2/Ar environments. High‐speed digital video recording, thermocouple measurements and quenching at different stages of the process were used for diagnostics. Analysis of the obtained temperature‐time curves and quenched particles does not show a significant influence of nitrogen on the oxidation of solid Ti. In all experiments, noticeable surface oxidation started at temperatures between ∼850 and ∼950 °C, leading to a sharp temperature rise at ∼1400 °C. During prolonged heating at the Ti melting point (1670 °C), a liquid TiO2 bead formed and, after an induction period, ejected fragments. It was shown that this phenomenon may result from an excess of oxygen in the liquid bead. Fragment ejection in O2/N2 atmospheres was more intense than in O2/Ar, indicating that N2 accelerates the oxidation of liquid Ti.
Discovery of Novel Trichomonacidals Using LDA‐Driven QSAR Models and Bond‐Based Bilinear Indices as Molecular Descriptors
Authors: Rivera‐Borroto Oscar M. , Marrero‐Ponce Yovani , Meneses‐Marcel Alfredo , Escario José Antonio , Gómez Barrio Alicia , Arán Vicente J. , Martins Alho Miriam A. , Montero Pereira David , Nogal Juan José , Torrens Francisco , Ibarra‐Velarde Froylán , Montenegro Yolanda Vera , Huesca‐Guillén Alma , Rivera Norma , Vogel Christian 
Published: November 2008

AbstractFew years ago, the World Health Organization estimated the number of adults with trichomoniasis at 170 million worldwide, more than the combined numbers for gonorrhea, syphilis, and chlamydia. To combat this sexually transmitted disease, Metronidazole (MTZ) has emerged, since 1959, as a powerful drug for the systematic treatment of infected patients. However, increasing resistance to MTZ, adverse effects associated to high‐dose MTZ therapies and very expensive conventional technologies related to the development of new trichomonacidals necessitate novel computational methods that shorten the drug discovery pipeline. Therefore, bond‐based bilinear indices, new 2‐D bond‐based TOMOCOMD‐CARDD Molecular Descriptors (MDs), and Linear Discriminant Analysis (LDA) are combined to discover novel antitrichomonal agents. Generated models, using non‐stochastic and stochastic indices, are able to classify correctly the 90.11% (93.75%) and the 87.92% (87.50%) of chemicals in the training (test) sets, respectively. In addition, they show large Matthews' correlation coefficients (C) of 0.80 (0.86) and 0.76 (0.71) for the training (test) sets, respectively. The result of predictions on the 10% full‐out cross‐validation test also evidences the quality of both models. In order to test the models' predictive power, 12 compounds, already proved against Trichomonas vaginalis (Tv), are screened in a simulated virtual screening experiment. As a result, they correctly classified 9 out of 12 (75.00%) and 10 out of 12 (83.33%) of the chemicals, respectively, which were the most important criteria to validate the models. Finally, in order to prove the reach of TOMOCOMD‐CARDD approach and to discover new trichomonacidals, these classification functions were applied to a set of eight chemicals which, in turn, were synthesized and tested toward in vitro activity against Tv. As a result, experimental observations confirm theoretical predictions to a great extent, since it is gained a correct classification of 87.50% (7/8) of chemicals. Biological tests also show several candidates as antitrichomonals, since almost all the compounds [VAM2‐(3–8)] exhibit pronounced cytocidal activities of 100% at the concentration of 100 μg/mL and at 24 h (48 h) but VAM2–2: 99.37% (100%), and it is remarkable that these compounds do not show toxic activity in macrophage assays at this concentration. The Quantitative Structure–Activity Relationship (QSAR) models presented here could significantly reduce the number of synthesized and tested compounds as well as could act as virtual shortcuts to new chemical entities with trichomonacidal activity.
Pharmacophore Mapping for Kv1.5 Potassium Channel Blockers
Authors: Yang Qian , Du Lupei , Tsai Keng‐Chang , Wang Xiaojian , Li Minyong , You Qidong 
Published: November 2008

AbstractThe ultra‐rapid delayed rectifier potassium current(IKur), encoded byKv1.5gene, is a selective target for the treatment of Atrial Fibrillation (AF). Based on the chemical structures of Kv1.5 potassium channel blockers, a pharmacophore model of Kv1.5 was developed using HypoGen algorithm implemented in Catalyst 4.11 package. The most predictive hypothesis, Hypo1, obtained from 40 training set molecules, consists of one aromatic ring, two hydrophobic points and a hydrogen bond acceptor. This pharmacophore model was validated by test set prediction and Fischer's randomization test, and all validation results suggested a good and reliable pharmacophore model with statistical significance. In order to validate the reliability, the best active compounds in the training and test set, compounds1and41, were docked into the active site of Kv1.5 homology model, respectively. The pharmacophore conformations of these two compounds were highly similar with their docking conformations, in the meanwhile the common features of hypothesis also have good mapping with the binding profile proposed by molecular docking. Therefore, our pharmacophore efforts would be readily applicable for studies of molecular mechanism of Kv1.5 potassium channel blockers and for providing a rational approach in the molecular design targeting Kv1.5.
Classification and Quantification of the Toxicity of Chemicals to Guppy, Fathead Minnow, and Rainbow Trout. Part 2. Polar Narcosis Mode of Action
Authors: Raevsky Oleg A. , Grigor'ev Veniamin Yu. , Dearden John C. , Weber Eric E. 
Published: November 2008

AbstractThis paper is devoted to the classification of chemicals with polar narcosis Mode of Action (MOA) to guppy, fathead minnow and rainbow trout, and to creation of QSARs for toxicity prediction of such chemicals on the basis of physicochemical descriptors calculated by the HYBOT program. More than 85% of all chemicals were correctly classified (polar narcosis/other MOA, polar narcosis/baseline toxicity (nonpolar narcosis), polar narcosis+baseline toxicity/other MOA) on the basis of structural similarity. Regression equations with good statistical criteria using HYBOT physicochemical descriptors were obtained for the toxicity of chemicals with polar narcosis MOA. Comparison of those equations with the equations for baseline toxicity permitted estimation of the essential contribution of baseline toxicity to the toxicity of all chemicals with polar narcosis MOA. The ratio of polar and nonpolar contributions depends on hydrophobity. Such behavior can be related to the increased opportunity of a hydrophobic chemical to move in all directions in the hydrocarbon‐like interior of the membrane.
Application of the ‘natural flow paradigm’ in a New Zealand context
Authors: Jowett Ian G. , Biggs Barry J. F. 
Published: November 2008

AbstractThe natural flow paradigm (NFP) emphasizes the need to partially or fully maintain or restore the range of natural intra‐ and interannual variation of hydrologic regimes to protect native biodiversity and the evolutionary potential of aquatic, riparian and wetland ecosystems. Based on our studies of natural and managed flow regimes in New Zealand, we do not believe that all components of the natural flow regime are necessary to achieve the objectives of the NFP, either partially or fully, because many aquatic species have very flexible niches and life‐history requirements (i.e. there is ‘ecological redundancy’). Obviously, maintaining the natural flow regime will maintain the hydrologic and hydraulic conditions necessary for sustaining natural ecosystems. However, if there is adequate knowledge of what ‘values’ need to be maintained in a waterway, and the aspects of the flow regime that are required to maintain those values are also known, then regimes can be designed that target these requirements and thus optimize conditions for the ‘values’. We believe that an assessment of ecosystem requirements using information on river processes together with habitat requirements and life‐history strategies of biota can achieve the best balance between resource use and sustaining ecosystem function and value, and show examples where changes to natural flow regimes have maintained, or even improved, instream values in some New Zealand rivers. We caution that simple flow‐based rules, such as those that might be developed under the NFP, could be unnecessarily restrictive on multiple use of water in New Zealand while, at the same time, preclude the opportunity for enhancement of key ecosystem values in many waterways. Copyright © 2008 John Wiley & Sons, Ltd.
Antibacterial metal implant with a TiO2‐conferred photocatalytic bactericidal effect against Staphylococcus aureus
Authors: Shiraishi Koutaro , Koseki Hironobu , Tsurumoto Toshiyuki , Baba Koumei , Naito Mariko , Nakayama Koji , Shindo Hiroyuki 
Published: November 2008

AbstractPhotocatalysis with anatase Titanium dioxide (TiO2) under ultraviolet A (UVA) has a well recognized bactericidal effect. There have been a few reports, however, on the effects of photocatalysis on bio‐implant‐related infections. The purpose of present study was to evaluate the photocatalytic bactericidal effects of anatase TiO2 on Staphylococcus aureus (S. aureus) associated with surgical site infections.TiO2 films were synthesized on commercially pure titanium substrates and SUS316 stainless steel using a plasma source ion implantation method followed by annealing. The chemical composition of the surface layers was determined using GXRD and XPS. The disks were seeded with cultured S. aureus and exposed to UVA illumination from black light. The bactericidal effect of the TiO2 films was evaluated by counting the survived colonies statistically.A structural gradient anatase type TiO2 layer formed on all substrates. The viability of the bacteria on the photocatalytic TiO2 film coated on titanium was suppressed to 7.0% at 30 minutes and 5.5% at 45 minutes, whereas that on a similarly coated stainless steel was suppressed to 45.8% at 30 minute and 28.6% at 45 minutes (ANOVA: p < 0.05). Complete bacterial inactivation was achieved after 90 minutes on titanium and after 60 minutes on stainless steel. The photocatalytic bactericidal effect of TiO2 is useful for sterilizing the contaminated surfaces of bioimplants. Copyright © 2008 John Wiley & Sons, Ltd.
Surface plasmon sensor for NO2 gas
Authors: El‐Basaty A. B. , El‐Brolossy T. A. , Abdalla S. , Negm S. , Abdella R. A. , Talaat H. 
Published: November 2008

AbstractSurface plasmon resonance (SPR) based sensors using silver (Ag) thin films have been successfully applied for the detection of nitrogen dioxide (NO2) gas. The SPR sensors have cobalt–phthalocyanine (CoPc) as an active add‐layer. A surface plasmon was generated via a prism coupler in Kretschmann configuration. We found that the detection limit of SPR sensor is 0.07 ppm in an ambient environment at normal temperature and pressure (NTP). The simple structure of the SPR sensor makes it superior to liquid chemical sensors for the detection of NO2. Copyright © 2008 John Wiley & Sons, Ltd.
A call for change in seismic design procedures
Authors: Englekirk Robert E. 
Published: November 2008

AbstractOur seismic design procedures are in need of a major overhaul. Current procedures once had a quasi‐scientific basis, but this has been obscured by the establishment of prescriptive rules that mask whatever objective was intended. Further, the search for innovative solutions has been stymied by this very abandonment of a science‐based approach to seismic design. How will we progress?Refine the multitude of prescriptive rules? This is the path apparently adopted, one that only the computer can deal with, thereby relegating the role of the structural engineer to computer operator.Why not reinvent the engineer? Encourage the engineer to think and apply the knowledge gained. This is especially important in the field of seismic design where thousands of lives are at stake.This effort will endeavour to expose fundamental flaws in our extant seismic design process, demonstrate how these flaws can be corrected and how performance objectives can be attained. Next, it will show how a fundamental understanding of system behaviour can lead to better systems that are easier to analyse and are demonstratively superior. Copyright © 2008 John Wiley & Sons, Ltd.
Effects of infills on high‐rise buildings: a case study
Authors: Kose Mehmet M. , Karslioglu Ozge 
Published: November 2008

AbstractIn this study, the effects of infill walls to the response of a selected building under earthquake loading were investigated. Although various suggestions have been offered, designers usually neglect the effect of infill walls on building behaviour when designing a building. In this study, the effects of infill walls on a building, which consists of two storeys of basement, one storey of ground floor, one storey of mezzanine floor and 10 storeys of flats, were investigated. Three‐dimensional models of the building with and without infill walls were modelled in SAP2000. Then, nonlinear time history analysis was performed on the models with and without infill walls. Infill walls were modelled both as mass and structural elements. The results of two analyses were compared. Consequently, the effect of infill walls on the behaviour of buildings such as period, maximum roof displacement, base columns end‐forces and soft‐storey formation coefficient was determined. Addition of infill wall to the structures caused changes in maximum roof displacement, modal periods, maximum base column end‐forces, shear force and soft‐storey formation coefficient. Copyright © 2008 John Wiley & Sons, Ltd.
Earthquake input energy to tall and base‐isolated buildings in time and frequency dual domains
Authors: Takewaki Izuru , Fujita Kohei 
Published: November 2008

AbstractEarthquake input energies to tall and base‐isolated buildings are examined by both time‐domain and frequency‐domain methods. Both methods support the validity of evaluating the earthquake input energy each other. It is shown that both methods have different advantages and can compensate for each other. While the time‐domain method has a long history and is applicable to nonlinear models as well, the frequency‐domain method is characterized by the energy transfer function and its equi‐area property plays an important role in the discussion of the stability of earthquake input energy. This equi‐area property can be derived by the residue theorem only in a simple model. It is also demonstrated that this equi‐area property in multi‐degree‐of‐freedom models can be derived by the time‐domain method for an idealized model of input motions with a constant Fourier amplitude spectrum. This idea is applied to tall and base‐isolated buildings. The equi‐area property of the energy transfer function provides a stable characteristic on the input energy as far as the total mass of the buildings is constant. Copyright © 2008 John Wiley & Sons, Ltd.
When Metathesis Reactions Go Wrong: Novel Structural Consequences
Authors: Beaini Samar , Deacon Glen B. , Forsyth Craig M. , Junk Peter C. 
Published: November 2008

AbstractThe complex [Yb(Ph2pz)3(LiOBu)]2 (1) (Ph2pz = 3,5‐diphenylpyrazolate), fortuitously obtained from reaction of Yb metal with a lithium containing sample of [SnMe3(Ph2pz)] at elevated temperatures forms a centrosymmetric butoxy‐ and pyrazolate‐bridged open box structure. Each ytterbium atom is eight coordinate with one chelating Ph2pz ligand, one μ‐η2:η2 bridging pyrazolate, one μ‐η2(Yb):η4(Li) Ph2pz group and two bridging butoxide ligands. Each lithium atom is unsymmetrically chelated by an η2‐Ph2pz group, η4(N,C(pz)C2(Ph)) bonded by another pyazolate group, and bridged through a butoxide oxygen atom to two ytterbium atoms. The type of η4‐pyrazolate coordination is unprecedented and is the first observation of interactions to a metal by the Ph rings of the Ph2pz ligand. The complex [Li(dme)3][Eu(Ph2pz)3(dme)] (2) obtained from reaction of Eu metal with the same sample of [SnMe3(Ph2pz)] in dme at room temperature is a charged separated species with the first anionic pyrazolatolanthanoidate(II) complex in which europium is eight coordinate with three chelating Ph2pz ligands and a chelating dme.
Synthesis and Crystal Structure of RbKLiAlF6 – the First Al‐Elpasolite with Three Different Alkali Metals
Authors: Ahrens Mike , Scholz Gudrun , Kemnitz Erhard 
Published: November 2008

AbstractThe synthesis of RbKLiAlF6 via a sol‐gel route is described. The crystal structure has been determined using Rietveld‐refinement. It is shown that the compound crystallizes in the hexagonal 12L‐structure of the Cs2NaCrF6‐type (space‐group $R{\bar 3}m$) with a = 5.7195Å, c = 27.8655(4) Å and therefore belongs to the family of hexagonal elpasolites being the first example for an Al‐elpasolite with three different alkali metals. Further insights regarding structural details could be gained using 87Rb MAS NMR spectroscopy.
Synthesis, Structure, Chemical and Energetic Characterization of 1,3‐Dinitramino‐2‐nitroxy‐propane
Authors: Klapötke Thomas M. , Penger Alexander , Scheutzow Susanne , Vejs Lukáš 
Published: November 2008

AbstractThe title compound, 1,3‐dinitramino‐2‐nitroxy‐propane (1) was prepared in high yield (85 %) and characterized by multinuclear NMR (1H, 13C, 14N) and vibrational (IR, Raman) spectroscopy. The molecular structure in the solid state was elucidated by single crystal X‐ray diffraction. 1 crystallizes in the orthorhombic space group Pnma with a crystal density of ρ = 1.798 g cm−3. Compound 1 melts at 166 °C and decomposes at 168 °C. The impact (7 J), friction (96 N) and electrostatic discharge sensitivities (0.6 J) were determined experimentally. The detonation parameters of 1 were calculated using a combined quantum chemical (CBS‐4M) calculation and a chemical equilibrium calculation based on the steady‐state model of detonation: Q = −5998 kJ kg−1, P = 339 kbar, D = 8895 m s−1. The experimentally determined detonation velocity (fiber optic method) agrees well with the calculated values. In comparison with picric acid (PA) and nitropenta (PETN), compound 1 shows superior detonation characteristics when detonated in a confined space.
(Terpyridine)manganese(II) Coordination Polymers with Thio‐ and Selenidoarsenate(III) Ligands: Coligand Influence on the Chalcogenidoarsenate(III) Species and Coordination Mode
Authors: Kromm Anna , Sheldrick William S. 
Published: November 2008

AbstractHydrothermal reaction of [MnCl2(terpy)] with elemental As and Se at 150 °C in 1:2:4 and 1:4:8 molar ratios in the presence of Cs2CO3 affords the complexes [{Mn(terpy)}2 (As2Se5)]2 (1) and [{Mn(terpy)}2 (As4Se8)] (2), respectively. 1 contains dipyramidal [As2Se5]4− ligands that bridge three MnII atoms in a tetradentate μ3‐1κ2Se1,Se2:2κSe4:3κSe5 manner. The tetranuclear complex is centrosymmetric and exhibits a central 8‐membered (MnSeAsSe)2 ring. Cyclic [As4Se8]4− ligands are present in the centrosymmetric dinuclear complex 2 and chelate the Mn(II) atoms through adjacent terminal Se atoms. Both 1 and 2 are linked into infinite chains through weak Mn···Se interactions. [{Mn(terpy)}2(As4S8)] (3) and $_{\infty}^{1}\rm [{Mn(terpy)}(As_{2}S_{4})]$ (4) can be obtained by hydrothermal reaction of [MnCl2(terpy)] with As2S3 at respectively 150 °C and 190 °C. Whereas 3 exhibits an identical connectivity pattern to that of 2, the coordination polymer 4 contains vierer $_{\infty}^{1}\rm [AsS_{2}^{-}]$ chains that coordinate {(terpy)Mn}2+ fragments in a bidentate manner through terminal S atoms. The complex $_{\infty}^{1}\rm [{Mn(tren)}\textrm{ } (As_{4}S_{7})]$ (5) contains $_{\infty}^{1}\rm [As_{4}S_{7}^{2-}]$ double chains and results from the analogous hydrothermal reaction of [MnCl2(tren)] with As2S3 at 150 °C.