bluuebunny/crossref_metadata_2025_split huggingface dataset:
Development of realistic environmental release factors based on measured data: Approach and lessons from the EU metal industry
Authors: Verdonck Frederik AM , Van Assche Frank , Hicks Keegan , Mertens Jelle , Voigt Astrid , Verougstraete Violaine 
Published: June 2014

Abstract
The assessment of environmental exposure and risks associated with the production or use of a substance on an industrial site includes the estimation of the releases to the environment. In the absence of measured release data on the specific substance, a risk assessor would rely on default release factors to the environmental compartments as developed in international, national, or regional context. Because a wide variety of substances, processes, and uses has to be covered, default release factors are as a rule conservative, usually leading to significant overprediction of releases and hence to overpredicted environmental exposure concentrations and risks. In practice, unrealistic and worst-case predictions do not support a more efficient management of releases and risk. The objective of this article is to propose a more realistic approach to characterize the environmental releases from manufacture, processing, and downstream uses of the metals and their compounds. Although developed in the European Union (EU), this approach can also be used in other regions and in other chemical management systems addressing metals. A database consisting of more than 1300 recent (1993–2010), site-specific measured release factors to air and water of 18 different metals from various EU Member States was compiled and used to calculate average and reasonable worst-case release factors for multiple metal manufacture and industrial use processes. The parameters influencing releases to water were found to depend predominantly on life cycle step (manufacture and/or use), the sector and/or the solid–water partition coefficient (Kd). The release factors can be used as advanced tier instrument in environmental safety assessments, increasing the realism of the estimates while still keeping a sufficient level of conservatism. Integr Environ Assess Manag 2014;10:529–538. © 2014 SETAC
Key Point
Development of realistic environmental release factors based on measured data from the EU metal industry.
New Alkoxy‐Functionalized Naphthodithiophene‐Based Semiconducting Oligomers and Polymers
Authors: Huang Chun , Hu Yan , Zheng Yan , Drees Martin , Pan Hualong , Facchetti Antonio 
Published: June 2014

AbstractWe report the syntheses and characterization of two bent dialkoxy‐substituted naphthodithiophene (bNDT) isomers as well as of the corresponding bNDT‐based small molecule and polymer semiconductors for organic field‐effect transistors and organic photovoltaics. The bNDT‐based building blocks exhibit improved oxidation potential and photo‐ and air stability versus the benzodithiophene and linear naphthodithiophene counterparts. Incorporation of the dialkoxy substituents enables film fabrication from solution and control of the molecular solid‐state packing. Among these semiconductors, the polymer P1 exhibits good hole field‐effect mobility of about 0.4 cm2 Vs−1withIon/Ioff>104for low‐temperature annealing. These results indicate that bNDT is a promising building block for optoelectronic semiconducting materials.
Selenium in Diketopyrrolopyrrole‐based Polymers: Influence on Electronic Properties and Charge Carrier Mobilities
Authors: Dhar Joydeep , Kanimozhi Catherine , Yaccobi‐Gross Nir , Anthopoulos Thomas D. , Salzner Ulrike , Patil Satish 
Published: June 2014

AbstractDiketopyrrolopyrrole (DPP)‐based π‐conjugated copolymers with thiophene have exceptionally high electron mobilities. This paper investigates electronic properties and charge carrier mobilities of selenophene containing analogues. Two new copolymers, with alternating thiophene DPP (TDPP) and selenophene DPP (SeDPP) units, were synthesized. Two side‐chains, hexyl (Hex) and triethylene glycol (TEG) were employed, yielding polymers designated as PTDPPSeDPP‐Hex and PTDPPSeDPP‐TEG. Selenophene systems have smaller band gaps, with concomitant enhancement of the stability of the reduced state. For both polymers, ambipolar mobilities were observed in organic field‐effect transistors (OFET). Grazing incidence X‐ray diffraction (GIXD) data indicates preferential edge‐on orientation of PTDPPSeDPP‐TEG, which leads to superior charge transport properties of the TEG substituted polymer, as compared to its Hex analogue. Time‐dependent‐density functional theory (TDDFT) calculations corroborate the decrease in the optical band gap with the inclusion of selenophene. Ambipolar charge transport is rationalized by exceptionally wide conduction bands. ΔSCF calculations confirm the larger electron affinity, and therefore the greater stability, of the reduced form of the selenophene‐containing DPP polymer in presence of chloroform.
Zirconium Phosphate Nanoparticles for Solvent Free Acetylation of Phenols and Salicylic Acid: An Efficient and Eco‐friendly Solid Acid Catalyst for Synthesis of Acetyl Salicylic Acid (Aspirin)
Authors: Hajipour Abdol Reza , Karimi Hirbod 
Published: June 2014

AbstractA facile synthesis of zirconium phosphate (ZP) nanoparticles as an effective, eco‐friendly and recyclable solid acid catalyst were studied. PVA was used as the organic matrix which is the dispersing agent and acted as a template for the nanoparticle. It seems H‐bonds between ZP and PVA along polymer chains play an important role in the better dispersion of in situ formed ZP. The catalyst was characterized by several instrumental techniques such as BET, ICP‐OES, XRD, FT‐IR, SEM and TEM. The TPD‐NH3 analysis suggests the presence of reasonable amount of Brönsted acid sites. The acidic properties of catalyst were studied in acetylation of phenols by acetic anhydride (AA), specifically synthesis of acetylsalicylic acid (ASA), commonly known as Aspirin, from salicylic acid (SA). The effects of reaction time, reaction temperature, mole ratio of reactants, as well as amount of catalysts on the synthesis of ASA were investigated, and the reaction conditions were therefore optimized. The excellent yield (96%) of the ASA was obtained under optimized reaction conditions. The catalyst was recovered from reaction media and reused for 4 times after that with a consistent high yield.
To drain or not to drain elective uncomplicated laparoscopic cholecystectomy? A systematic review and meta‐analysis
Authors: Bugiantella Walter , Vedovati Maria Cristina , Becattini Cecilia , Canger Ruben Carlo Balzarotti , Avenia Nicola , Rondelli Fabio 
Published: June 2014

Abstract Laparoscopic cholecystectomy (LC) has largely replaced conventional cholecystectomy in the past decade. However, there are still limited data about the value of prophylactic sub‐hepatic drainage for elective uncomplicated LC. We carried out a systematic review of the literature in order to perform a meta‐analysis about this issue. An unrestricted search in MEDLINE, EMBASE and Cochrane Library up to 31 December 2013 was performed. Overall, seven high‐methodological quality randomized controlled trials (RCTs) were included in the meta‐analysis, resulting in 1310 patients totally. The incidence of abdominal collections, wound infection and overall mortality according to the presence or absence of the sub‐hepatic drainage were meta‐analyzed. Sub‐hepatic drainage showed an increase in the abdominal collection rate in patients who underwent elective uncomplicated LC (OR 1.56, 95% CI 1.00–2.43) if compared to patients without drainage. A non‐significant correlation was found in overall mortality and infection rates. The meta‐analysis shows that the presence of the sub‐hepatic drainage does not reduce the incidence of abdominal collection after uncomplicated LC, whereas it does not influence wound infection and mortality rates, postoperative pain and hospital stay.
Aversive conditioning of Steller's Jays to improve marbled murrelet nest survival
Authors: Gabriel Pia O. , Golightly Richard T. 
Published: June 2014

ABSTRACTPredation on eggs of marbled murrelets (Brachyramphus marmoratus) has been linked to poor recruitment of young, especially in California, Oregon, and Washington. Corvids have been implicated as the most influential egg predators on murrelets. Remnant murrelet nesting habitats in California and elsewhere support a high population density of opportunistic corvids like the Steller's jay (Cyanocitta stelleri). We exposed Steller's jays to eggs mimicking murrelet eggs in color and size that contained the emetic carbachol. In laboratory tests, we effectively induced aversive conditioning subsequent to exposure to the murrelet‐mimic eggs. Attack latencies on murrelet‐mimic eggs increased following exposure to carbachol eggs and the strength of aversion was consistent over the range of retention periods tested (8 weeks). We conducted field trials on murrelet‐mimic eggs and control eggs deployed across a systematic 428‐ha grid in murrelet breeding habitat. After a period of aversive conditioning, the percentage of murrelet‐mimic eggs that were attacked by corvids in the field experiment was reduced by at least 37% in comparison to control eggs. We concluded that corvid predation can be reduced significantly using aversive training in the field, and could be practically applied to jay territories within murrelet breeding habitat. We suggest that aversive conditioning treatment may be a cost‐effective emergency tool to improve reproductive success of murrelets in the Pacific Northwest. © 2014 The Wildlife Society.
Protease‐Sensitive PEG Hydrogels Regulate Vascularization In Vitro and In Vivo
Authors: Vigen Marina , Ceccarelli Jacob , Putnam Andrew J. 
Published: June 2014

AbstractForming functional blood vessel networks in engineered or ischemic tissues is a significant scientific and clinical hurdle. Poly(ethylene glycol) (PEG)‐based hydrogels are adapted to investigate the role of mechanical properties and proteolytic susceptibility on vascularization. Four arm PEG vinyl sulfone is polymerized by Michael‐type addition with cysteine groups on a slowly degraded matrix metalloprotease (MMP) susceptible peptide, GPQG↓IWGQ, or a more rapidly cleaved peptide, VPMS↓MRGG. Co‐encapsulation of endothelial cells and supportive fibroblasts within the gels lead to vascular morphogenesis in vitro that is robust to changes in crosslinking peptide identity, but is significantly attenuated by increased crosslinking and MMP inhibition. Perfused vasculature forms from transplanted cells in vivo in all gel types; however, in contrast to the in vitro results, vascularization in vivo is not decreased in the more crosslinked gels. Collectively, these findings demonstrate the utility of this platform to support vascularization both in vitro and in vivo.
Protein Functionalization Revised: N‐tert‐butoxycarbonylation as an Elegant Tool to Circumvent Protein Crosslinking
Authors: Van Nieuwenhove Ine , Stubbe Birgit , Graulus Geert‐Jan , Van Vlierberghe Sandra , Dubruel Peter 
Published: June 2014

The protection of primary amines available in proteins holds great potential to introduce a plethora of diverse functionalities along the protein backbone (e.g., via its carboxylic acid or alcohol moieties) while circumventing the crosslinking issue using conventional approaches. This paper reports on a straightforward and efficient proof‐of‐concept including the chemoselective N‐tert‐butyloxycarbonylation of the primary amines in the protein gelatin (gel‐NH‐BOC), followed by introducing crosslinkable methacrylamide moieties. The reaction is performed successfully under relatively mild conditions (50 °C). Following selective protein functionalization, the deprotection is realized by adding a catalytic amount of an aqueous hydrogen chloride solution. The present communication illustrates the occurrence of a straightforward and selective deprotection procedure, which is typically required to circumvent the occurrence of acidic hydrolysis of the protein backbone. The results hold promise for a large range of biomedical applications in which the presence of primary amines is essential for preserving the biological activity.
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Facile “Living” Radical Polymerization of Methyl Methacrylate in the Presence of Iniferter Agents: Homogeneous and Highly Efficient Catalysis from Copper(II) Acetate
Authors: Jiang Hongjuan , Zhang Lifen , Jiang Xiaowu , Bao Xiaoguang , Cheng Zhenping , Zhu Xiulin 
Published: June 2014

A facile homogeneous polymerization system involving the iniferter agent 1‐cyano‐1‐methylethyl diethyldithiocarbamate (MANDC) and copper(II) acetate (Cu(OAc)2) is successfully developed in bulk using methyl methacylate (MMA) as a model monomer. The detailed polymerization kinetics with different molar ratios (e.g., [MMA]0/[MANDC]0/[Cu(OAc)2]0 = 500/1/x (x = 0.1, 0.2, 0.5, 1.0)) demonstrate that this system has the typical “living”/controlled features of “living” radical polymerization, even with ppm level catalyst Cu(OAc)2, first order polymerization kinetics, a linear increase in molecular weight with monomer conversion and narrow molecular weight distributions for the resultant PMMA. 1H NMR spectra and chain‐extension experiments further confirm the “living” characteristics of this process. A plausible mechanism is discussed.
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Glucose‐Sensitive QCM‐Sensors Via Direct Surface RAFT Polymerization
Authors: Sugnaux Caroline , Klok H.‐A 
Published: June 2014

Thin, phenylboronic acid‐containing polymer coatings are potentially attractive sensory layers for a range of glucose monitoring systems. This contribution presents the synthesis and properties of glucose‐sensitive polymer brushes obtained via surface RAFT polymerization of 3‐methacrylamido phenylboronic acid (MAPBA). This synthetic strategy is attractive since it allows the controlled growth of PMAPBA brushes with film thicknesses of up to 20 nm via direct polymerization of MAPBA without the need for additional post‐polymerization modification or deprotection steps. QCM‐D sensor chips modified with a PMAPBA layer respond with a linear change in the shift of the fundamental resonance frequency over a range of physiologically relevant glucose concentrations and are insensitive toward the presence of fructose, thus validating the potential of these polymer brush films as glucose sensory thin coatings.
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Random Material's Characteristics to Study Fluid‐Structure Interaction
Authors: Mansouri Mohamed , Radi Bouchaib , El Hami Abdelkhalak , Saouab Abdelghani 
Published: June 2014

SummaryIn many situations, the vibrating structures are in contact with a fluid (fluid around the hulls of a boat, reservoirs, heat exchangers in power plants, etc.), but the dynamic behavior of the structure can be significantly modified by the presence of the fluid. The sizing must take into account the effects of fluid‐structure interaction. Traditionally, the study of mechanical systems fluid‐structure interaction is based on a deterministic approach where all the parameters used in the model are a fixed value. But it suffices to having conducted a few experimentations to realize that the limitations of such modeling. Hence it needs to take into accounts the uncertainty in the parameters of mechanical systems. This work proposes to take the characteristics of the structure and the fluid as random and shows the efficiency of such approach. The proposed numerical stochastic method of the modal synthesis extended to reliability study, based on FORM (First Order Reliability Method) and SORM (Second Order Reliability Method) approaches, for solving the large vibro‐acoustic problems. The numerical method used takes into account the uncertainties of the input parameters of the two domains. The application of the proposed method is performed on a boat propeller immersed in air and water. To validate the calculation process, the numerical study is compared to an experimental study.
The Usage of Methylsilicones in Radiation‐Chemical Protection of Concrete
Authors: Fainleib Aleksandr , Kolesnyk Denys , Sheinich Leonid , Sakhno Viktor 
Published: June 2014

SummaryAn influence of the atmosphere components on composite material such as concrete leads to the reduction of its strength and changes in its structure.Having excluded water from a concrete body it is possible to slow down the processes of its corrosion essentially. Traditional waterproofing means have various components with different viscosity in their structure. When applying them on a porous structure of a cement stone chromotropic separation of a hydrophobisator with the loss of its efficiency occurs.The impregnation of concrete by unsaturated organosiloxanes of low viscosity and their blends with dimethylsilyl and methylhydridesilyl oligomers followed by their irradiation induced curing have been studied.Samples of modified cement stone and determination of their physical‐mechanical properties, namely compressive strength, waterproofness and frost resistance as well as an influence of impregnation on hydrophobisity of cement stone surface were obtained. Positive effect of the modification proposed on service properties and on durability of radiation‐chemically modified concrete was observed.
High‐Temperature Viscoelastic Relaxation in All‐Cellulose Composites
Authors: Duchemin Benoît J.C. , Staiger Mark P. , Newman Roger H. 
Published: June 2014

SummaryAll‐cellulose composites were prepared across a range of different crystallinities in order to examine relationships between phase composition and viscoelastic behaviour in the temperature range of 270 °C to 340 °C corresponding to the α1 mechanical relaxation. Composite films were prepared by partial dissolution of microcrystalline cellulose in a LiCl/N,N‐dimethylacetamide (LiCl/DMAc) solvent system using the film casting technique. Dynamic mechanical analysis showed two contributions to α1 relaxation, with tan δ maxima at 303 ± 2 °C and at approximately 325 °C. The height of the maximum or shoulder at 303 ± 2 °C decreased with increasing crystallinity, and was therefore assigned to molecular motion associated with chemical decomposition in non‐crystalline domains. The maximum at 325 °C was assigned to chemical decomposition in chains associated with the surfaces of crystalline domains. Composites with high crystallinity showed best retention of the dynamic storage modulus when tested at 300 °C.
RND transporters protect Corynebacterium glutamicum from antibiotics by assembling the outer membrane
Authors: Yang Liang , Lu Shuo , Belardinelli Juan , Huc‐Claustre Emilie , Jones Victoria , Jackson Mary , Zgurskaya Helen I. 
Published: June 2014

AbstractCorynebacterium–Mycobacterium–Nocardia (CMN) group are the causative agents of a broad spectrum of diseases in humans. A distinctive feature of these Gram‐positive bacteria is the presence of an outer membrane of unique structure and composition. Recently, resistance–nodulation–division (RND) transporters (nicknamed MmpLs, Mycobacterial membrane protein Large) have emerged as major contributors to the biogenesis of the outer membranes in mycobacteria and as promising drug targets. In this study, we investigated the role of RND transporters in the physiology of Corynebacterium glutamicum and analyzed properties of these proteins. Our results show that in contrast to Gram‐negative species, in which RND transporters actively extrude antibiotics from cells, in C. glutamicum and relatives these transporters protect cells from antibiotics by playing essential roles in the biogenesis of the low‐permeability barrier of the outer membrane. Conditional C. glutamicum mutants lacking RND proteins and with the controlled expression of either NCgl2769 (CmpL1) or NCgl0228 (CmpL4) are hypersusceptible to multiple antibiotics, have growth deficiencies in minimal medium and accumulate intracellularly trehalose monocorynomycolates, free corynomycolates, and the previously uncharacterized corynomycolate‐containing lipid. Our results also suggest that similar to other RND transporters, Corynebacterial membrane proteins Large (CmpLs) functions are dependent on a proton‐motive force.
A Bayesian model averaging approach to examining changes in quality of life among returning Iraq and Afghanistan Veterans
Authors: Stock Eileen M. , Kimbrel Nathan A. , Meyer Eric C. , Copeland Laurel A. , Monte Ralph , Zeber John E. , Gulliver Suzy Bird , Morissette Sandra B. 
Published: June 2014

AbstractMany Veterans from the conflicts in Iraq and Afghanistan return home with physical and psychological impairments that impact their ability to enjoy normal life activities and diminish their quality of life (QoL). The present research aimed to identify predictors of QoL over an eight‐month period using Bayesian model averaging (BMA), which is a statistical technique useful for maximizing power with smaller sample sizes. A sample of 117 Iraq and Afghanistan Veterans receiving care in a southwestern health care system was recruited, and BMA examined the impact of key demographics (e.g. age, gender), diagnoses (e.g. depression), and treatment modalities (e.g. individual therapy, medication) on QoL over time. Multiple imputation based on Gibbs sampling was employed for incomplete data (6.4% missingness). Average follow‐up QoL scores were significantly lower than at baseline (73.2 initial versus 69.5 four‐month and 68.3 eight‐month). Employment was associated with increased QoL during each follow‐up, while post‐traumatic stress disorder and Black race were inversely related. Additionally, predictive models indicated that depression, income, treatment for a medical condition, and group psychotherapy were strong negative predictors of four‐month QoL but not eight‐month QoL. Copyright © 2014 John Wiley & Sons, Ltd.
A finite element method with mesh‐separation‐based approximation technique and its application in modeling crack propagation with adaptive mesh refinement
Authors: Ling Daosheng , Bu Lingfang , Tu Fubin , Yang Qingda , Chen Yunmin 
Published: June 2014

SUMMARYThis paper presents a FEM with mesh‐separation‐based approximation technique that separates a standard element into three geometrically independent elements. A dual mapping scheme is introduced to couple them seamlessly and to derive the element approximation. The novel technique makes it very easy for mesh generation of problems with complex or solution‐dependent, varying geometry. It offers a flexible way to construct displacement approximations and provides a unified framework for the FEM to enjoy some of the key advantages of the Hansbo and Hansbo method, the meshfree methods, the semi‐analytical FEMs, and the smoothed FEM. For problems with evolving discontinuities, the method enables the devising of an efficient crack‐tip adaptive mesh refinement strategy to improve the accuracy of crack‐tip fields. Both the discontinuities due to intra‐element cracking and the incompatibility due to hanging nodes resulted from the element refinement can be treated at the elemental level. The effectiveness and robustness of the present method are benchmarked with several numerical examples. The numerical results also demonstrate that a high precision integral scheme is critical to pass the crack patch test, and it is essential to apply local adaptive mesh refinement for low fracture energy problems. Copyright © 2014 John Wiley & Sons, Ltd.
A regularized phenomenological multiscale damage model
Authors: Liu Yang , Filonova Vasilina , Hu Nan , Yuan Zifeng , Fish Jacob , Yuan Zheng , Belytschko Ted 
Published: June 2014

SUMMARYWe present a regularized phenomenological multiscale model where elastic properties are computed using direct homogenization and subsequently evolved using a simple three‐parameter orthotropic continuum damage model. The salient feature of the model is a unified regularization framework based on the concept of effective softening strain. The unified regularization scheme has been employed in the context of constitutive law rescaling and the staggered nonlocal approach. We show that an element erosion technique for crack propagation when exercised with one of the two regularization schemes (1) possesses a characteristic length, (2) is consistent with fracture mechanics approach, and (3) does not suffer from pathological mesh sensitivity. Copyright © 2014 John Wiley & Sons, Ltd.