bluuebunny/crossref_metadata_2025_split huggingface dataset:
Fluorescence Quenching of Benzaldehyde in Water by Hydrogen Atom Abstraction
Authors: Fletcher Katharyn , Bunz Uwe H. F. , Dreuw Andreas 
Published: June 2016

AbstractWe computed the mechanism of fluorescence quenching of benzaldehyde in water through relaxed potential energy surface scans. Time‐dependent density functional theory calculations along the protonation coordinate from water to benzaldehyde reveal that photoexcitation to the bright ππ* (S3) state is immediately followed by ultrafast decay to the nπ* (S1) state. Evolving along this state, benzaldehyde (BA) abstracts a hydrogen atom, resulting in a BAH. and OH. radical pair. Benzaldehyde does not act as photobase in water, but abstracts a hydrogen atom from a nearby solvent molecule. The system finally decays back to the ground state by non‐radiative decay and an electron transfers back to the OH. radical. Proton transfer from BAH+ to OH− restores the initial situation, BA in water.
Potential Energy Surfaces and Charge Transfer of PAH‐Sodium‐PAH Complexes
Authors: Hjertenæs Eirik , Andersson Stefan , Koch Henrik 
Published: June 2016

AbstractTo further understanding of the role of sodium in carbon cathode degradation in Hall–Héroult cells, potential‐energy surfaces and charge‐transfer curves are presented for finite‐size complexes of sodium intercalated between various polycyclic aromatic hydrocarbons. Calculations for lithium and potassium are included to highlight the disparate intercalation behaviour of the alkali metals in graphite intercalation compounds. Static energy barriers from DFT are used to compute macroscopic diffusion coefficients according to transition‐state theory. Comparing the calculated diffusion coefficient to experimental values from the literature sheds light on the role of lattice diffusion of sodium–graphite intercalation compounds in sodium intrusion in graphitic carbon cathodes.
Engineering Chemically Exfoliated Large‐Area Two‐Dimensional MoS2 Nanolayers with Porphyrins for Improved Light Harvesting
Authors: Zhang Hanyu , Choi Jungwook , Ramani Arjun , Voiry Damien , Natoli Sean N. , Chhowalla Manish , McMillin David R. , Choi Jong Hyun 
Published: June 2016

AbstractMolybdenum disulfide (MoS2) is a promising candidate for electronic and optoelectronic applications. However, its application in light harvesting has been limited in part due to crystal defects, often related to small crystallite sizes, which diminish charge separation and transfer. Here we demonstrate a surface‐engineering strategy for 2D MoS2 to improve its photoelectrochemical properties. Chemically exfoliated large‐area MoS2 thin films were interfaced with eight molecules from three porphyrin families: zinc(II)‐, gallium(III)‐, iron(III)‐centered, and metal‐free protoporphyrin IX (ZnPP, GaPP, FePP, H2PP); metal‐free and zinc(II) tetra‐(N‐methyl‐4‐pyridyl)porphyrin (H2T4, ZnT4); and metal‐free and zinc(II) tetraphenylporphyrin (H2TPP, ZnTPP). We found that the photocurrents from MoS2 films under visible‐light illumination are strongly dependent on the interfacial molecules and that the photocurrent enhancement is closely correlated with the highest occupied molecular orbital (HOMO) levels of the porphyrins, which suppress the recombination of electron–hole pairs in the photoexcited MoS2 films. A maximum tenfold increase was observed for MoS2 functionalized with ZnPP compared with pristine MoS2 films, whereas ZnT4‐functionalized MoS2 demonstrated small increases in photocurrent. The application of bias voltage on MoS2 films can further promote photocurrent enhancements and control current directions. Our results suggest a facile route to render 2D MoS2 films useful for potential high‐performance light‐harvesting applications.
Poly(ethylenimine)‐Functionalized Monolithic Alumina Honeycomb Adsorbents for CO2 Capture from Air
Authors: Sakwa‐Novak Miles A. , Yoo Chun‐Jae , Tan Shuai , Rashidi Fereshteh , Jones Christopher W. 
Published: June 2016

AbstractThe development of practical and effective gas–solid contactors is an important area in the development of CO2 capture technologies. Target CO2 capture applications, such as postcombustion carbon capture and sequestration (CCS) from power plant flue gases or CO2 extraction directly from ambient air (DAC), require high flow rates of gas to be processed at low cost. Extruded monolithic honeycomb structures, such as those employed in the catalytic converters of automobiles, have excellent potential as structured contactors for CO2 adsorption applications because of the low pressure drop imposed on fluid moving through the straight channels of such structures. Here, we report the impregnation of poly(ethylenimine) (PEI), an effective aminopolymer reported commonly for CO2 separation, into extruded monolithic alumina to form structured CO2 sorbents. These structured sorbents are first prepared on a small scale, characterized thoroughly, and compared with powder sorbents with a similar composition. Despite consistent differences observed in the filling of mesopores with PEI between the monolithic and powder sorbents, their performance in CO2 adsorption is similar across a range of PEI contents. A larger monolithic cylinder (1 inch diameter, 4 inch length) is evaluated under conditions closer to those that might be used in large‐scale applications and shows a similar performance to the smaller monoliths and powders tested initially. This larger structure is evaluated over five cycles of CO2 adsorption and steam desorption and demonstrates a volumetric capacity of 350 mol

and an equilibration time of 350 min under a 0.4 m s−1 linear flow velocity through the monolith channels using 400 ppm CO2 in N2 as the adsorption gas at 30 °C. This volumetric capacity surpasses that of a similar technology considered previously, which suggested that CO2 could be removed from air at an operating cost as low as $100 per ton.
“Strong beats skinny every time”: Disordered eating and compulsive exercise in women who post fitspiration on Instagram
Authors: Holland Grace , Tiggemann Marika 
Published: June 2016

ABSTRACTObjectiveFitspiration is a recent Internet trend designed to motivate people to eat healthily and to exercise. The aim of the study was to investigate disordered eating and exercise in women who post fitspiration on Instagram.MethodParticipants were 101 women who post fitspiration images on Instagram and a comparison group of 102 women who post travel images. Both groups completed measures of disordered eating and compulsive exercise.ResultsWomen who post fitspiration images scored significantly higher on drive for thinness, bulimia, drive for muscularity, and compulsive exercise. Almost a fifth (17.5%) of these women were at risk for diagnosis of a clinical eating disorder, compared to 4.3% of the travel group. Compulsive exercise was related to disordered eating in both groups, but the relationship was significantly stronger for women who post fitspiration images.DiscussionFor some women, posting fitspiration images on Instagram may signify maladaptive eating and exercise behaviors. © 2016 Wiley Periodicals, Inc. (Int J Eat Disord 2017; 50:76–79)
Cognitive‐behavioral treatment of adult rumination behavior in the setting of disordered eating: A single case experimental design
Authors: Thomas Jennifer J. , Murray Helen B. 
Published: June 2016

ABSTRACTThe integration of feeding and eating disorders into a single DSM‐5 chapter introduces an opportunity to explore common mechanisms and transdiagnostic treatment approaches. In contrast to a robust literature on the evidence‐based treatment of eating disorders, very few data guide the treatment of rumination disorder (RD). In a single case experimental design, we describe the treatment of a 27‐year‐old woman who presented to an eating‐disorder clinic with a 15‐year history of untreated rumination and intermittent binge eating. According to time series analysis, she reduced rumination frequency at trend‐level during the initial baseline phase (self‐monitoring only), and exhibited significant reductions during the active intervention phase (self‐monitoring + cognitive‐behavioral techniques including diaphragmatic breathing and behavioral experimentation). She maintained these gains at 23 weeks post‐intervention. Although more rigorous systematic investigation is needed, these data suggest that selected cognitive and behavioral techniques already familiar to eating‐disorder clinicians may have heuristic value for RD treatment. © 2016 Wiley Periodicals, Inc. (Int J Eat Disord 2016; 49:967–972)
Facebook usage among those who have received treatment for an eating disorder in a group setting
Authors: Saffran Kristina , Fitzsimmons‐Craft Ellen E. , Kass Andrea E. , Wilfley Denise E. , Taylor Craig Barr , Trockel Mickey 
Published: June 2016

ABSTRACTObjectiveThis study explored Facebook use among individuals with a history of receiving treatment for an eating disorder (ED) in a group setting (e.g., inpatient, residential, outpatient group), focusing primarily on comparisons individuals make about their bodies, eating, or exercise to those of their peers from treatment on Facebook and the relation between these comparisons and ED pathology.MethodIndividuals (N = 415; mean age 28.15 years ± 8.41; 98.1% female) who self‐reported receipt of ED treatment in a group setting were recruited via e‐mail and social media to complete an online survey.ResultsParticipants reported having an average of 10–19 Facebook friends from treatment and spending up to 30 min per day interacting on Facebook with individuals from treatment or ED‐related organizations. More comparison to treatment peers on Facebook was associated with greater ED psychopathology and ED‐related impairment. Conversely, positive interaction with treatment peers on Facebook was associated with lower ED psychopathology and ED‐related impairment. Individuals who had been in treatment longer, more times, and more recently had more Facebook friends from treatment and ED‐related organizations as well as spent more time in ED groups' pages on Facebook. Few participants (19.5%) reported that a therapist asked about the impact of Facebook on pathology.DiscussionInteractions on Facebook could affect patients' recovery and potential for relapse. It may be helpful for treatment providers to discuss Facebook use and its potential benefits and drawbacks with patients preparing for discharge from group treatment. © 2016 Wiley Periodicals, Inc. (Int J Eat Disord 2016; 49:764–777)
Increased temporal discounting in bulimia nervosa
Authors: Kekic Maria , Bartholdy Savani , Cheng Jiumu , McClelland Jessica , Boysen Elena , Musiat Peter , O'Daly Owen G. , Campbell Iain C. , Schmidt Ulrike 
Published: June 2016

ABSTRACTObjectiveThere is evidence that people with eating disorders display altered intertemporal choice behavior (the degree of preference for immediate rewards over delayed rewards). Compared to healthy controls (HC), individuals with anorexia nervosa and binge‐eating disorder show decreased and increased rates of temporal discounting (TD; the devaluation of delayed rewards), respectively. This is the first study to investigate TD in people with bulimia nervosa (BN).MethodThirty‐nine individuals with BN (2 men) and 53 HC (9 men) completed a hypothetical monetary TD task. Over 80 binary choices, participants chose whether they would prefer to receive a smaller amount of money available immediately or a larger amount available in 3 months. Self‐reported ability to delay gratification (the behavioral opposite of TD) was also measured.ResultsIndividuals with BN showed greater TD (i.e., a preference for smaller‐sooner rewards) and a decreased self‐reported capacity to delay gratification relative to HC. Experimental groups did not differ in age, gender ratio, or BMI.DiscussionIncreased rates of TD may contribute to some of the core symptoms of BN that appear to involve making choices between immediate and delayed rewards (i.e., binge‐eating and compensatory behaviors). Altered intertemporal choice behavior could therefore be a relevant target for intervention in this patient group. © 2016 Wiley Periodicals, Inc. (Int J Eat Disord 2016; 49:1077–1081)
Perspective of vibrational spectroscopy analytical methods in on‐field/official control of olives and virgin olive oil
Authors: Nenadis Nikolaos , Tsimidou Maria Z. 
Published: June 2016

Vibrational spectroscopic techniques, infrared (near, mid, far) and Raman that are based on the continuous vibrational motion of the atoms in the corresponding bonds of the compounds correlate in a unique way the physical properties of materials in the gaseous, solid, or liquid state with the molecular structure. Olive industry and olive oil official control may benefit from the introduction of these powerful techniques to address quality and authenticity issues. This review focuses on evidence obtained from comparative studies among different vibrational techniques for the same set/s of samples or from the same instrumentation. It also assists the forum of discussion on what is needed for their standardization in order to find their place in the official control of the end product. The need for validation guidelines regarding the management of the instrument as well as the construction of the calibration model is highlighted. The latter depends heavily on the reference method employed. An extended list of references covering the characteristics of the techniques, advancements in instrumentation, general applications to oils and fats, and those useful for on‐field and official control of olive and olive oil is also given.Practical application: Vibrational spectroscopic techniques coupled to chemometrics can modernize olive and olive oil analysis from the field to the official control at the borders and in the market. As it occurs already for many decades in the field of other high added value commodities, i.e., milk, meat, wine, the value of the multiple type of information acquired with little sample manipulation should be recognized by all interested parties in the olive sector (stakeholders, authorities, researchers).Qualitative and quantitative information from field to the table (quality, adulteration, authentication).
Label‐free Electrochemical Impedance Detection of Rotavirus Based on Immobilized Antibodies on Gold Sononanoparticles
Authors: Attar Aisha , Mandli Jihane , Ennaji My Mustapha , Amine Aziz 
Published: June 2016

AbstractCurrently, rotaviruses (RVs) are the leading cause of severe childhood gastroenteritis worldwide. This study proposes a sensitive and simple label‐free assay for determining rotaviruses using, for the first time, electrochemical impedance spectroscopy (EIS). The immunosensor is fabricated by self‐assembled monolayers (SAMs) of cysteamine on gold sononanoparticles (AuSNPs) modified glassy carbon electrode. The electron transfer resistance (Ret) of the electrode interface was adopted as a parameter for the detection of rotavirus. Using the proposed immunosensor, a good linear relationship (r2=0.993) between impedance change and logarithmic value of rotaviruses in a wide range of 4.6 to 4.6×104 PFU mL−1 was found, with a low limit of detection (LOD) 2.3 PFU mL−1 and a total analysis time of 55 min. Working parameters of the immunosensor, such as pH, antibodies concentration and immune‐reaction time, have been investigated and optimized. No obvious interferences from non‐target viruses such as hepatitis A virus (HAV) and enterovirus were found. In addition, the electrochemical impedance immunosensor has exhibited good sensitivity, selectivity and stability.
Role of Conductive Nanoparticles in the Direct Unmediated Bioelectrocatalysis of Immobilized Sulfite Oxidase
Authors: Zeng Ting , Frasca Stefano , Rumschöttel Jens , Koetz Joachim , Leimkühler Silke , Wollenberger Ulla 
Published: June 2016

AbstractWe report efficient bioelectrocatalytic sulfite oxidation by human sulfite oxidase (hSO) immobilized on a gold nanoparticle (AuNP) modified gold electrode. The AuNP were synthesized in aqueous phase by using branched polyethyleneimine (PEI) as reducing as well as stabilizing agent. Gold electrodes were modified by a self assembled monolayer of dithio‐bis(N‐hydroxysuccinimidyl propionate) (DTSP) onto which the NP and hSO were immobilized. Cyclic voltammetry of the hSO modified electrode in the absence of substrate revealed a quasi‐reversible direct electrochemical reaction of the heme domain of hSO with fast electron transfer rate. The electron transfer rate constant of ks=32 s−1 and the formal potential E0′=−0.155 V vs. Ag/AgCl/1 M KCl were estimated. Comparative studies with nanoparticles of BaSO4 indicate the importance of the NP conductivity for charge transfer and enhancement of direct electron transfer communication. Sulfite addition resulted in a largely enhanced oxidation current at low overpotential. Use of longer thiols for assembly of the AuNP resulted in a decrease of electron transfer rate and increase of overpotential for sulfite bioelectrocatalysis. The electrode modified with DTSP and AuNP exhibited a very high steady state catalytic current density of 1 µA/cm2. The assembly can be applied for the amperometric biosensing of sulfite at a potential of 0 mV vs. Ag/AgCl/1 M KCl.
A Systems‐Level Roadmap for Biomass Thermal Fractionation and Catalytic Upgrading Strategies
Authors: Herron Jeffrey A. , Vann Tyler , Duong Nhung , Resasco Daniel E. , Crossley Steven , Lobban Lance L. , Maravelias Christos T. 
Published: June 2016

AbstractAlthough multistage thermal decomposition (fractionation) of biomass with catalytic upgrading is a promising strategy of achieving sustainable fuels production, the number of thermal decomposition stages, their conditions, and the optimal catalytic upgrading chemistries are not known. In this paper, we use conceptual process modeling to propose a general roadmap for the design of a biorefinery by employing these technologies. The overall process considered includes a biomass pretreatment system, a (multistage) thermal decomposition system in which the biomass in decomposed into various fractions, a fraction upgrading system, and a combustion system. We focus primarily on the design of the thermal decomposition and fraction upgrading systems. The goal of our work is to demonstrate the key trade‐offs between various process options and to identify important areas for improvement. In general, increasing the complexity of the fraction upgrading systems increases the ultimate yield of C6+ products, though there are diminishing returns on the increase in product yield versus the complexity of the catalytic upgrading sequences. The choice of the number of thermal decomposition stages is not simple and requires careful consideration of the chemistries available to upgrade different components and the relative abundances of these different components. Therefore, the optimal design of the thermal decomposition and fraction upgrading systems cannot be done independently.
Candle Soot as Efficient Support for Proton Exchange Membrane Fuel Cell Catalyst
Authors: Khalakhan I. , Fiala R. , Lavková J. , Kúš P. , Ostroverkh A. , Václavů M. , Vorokhta M. , Matolínová I. , Matolín V. 
Published: June 2016

AbstractCandle soot deposited from the candle flame was used as a catalyst support for an anode catalyst in a proton exchange membrane fuel cell. The results showed that Pt/soot hybrids prepared by magnetron sputtering of 5 nm platinum films on candle soot exhibit very high mass activity in the fuel cell, which is more than one order of magnitude higher than that for commercial catalyst. The elementary preparation, high surface‐to‐volume ratio, good conductivity and hydrophobicity make candle soot a promising type of the support for PEMFCs catalyst.
Quality and risk management strategy for mechanized tunnelling – From machine concept to process controlling / Qualitätssicherungselemente und Risikomanagementstrategie für den maschinellen Tunnelbau – Vom Maschinenkonzept zum Prozesscontrolling
Authors: Handke Dieter , Edelhoff Dennis 
Published: June 2016

AbstractMechanized tunnelling is a highly technical construction process, which requires the establishment of precise objectives to consistently guarantee high quality and safety standards while still considering the aspects of time and cost reduction. In the tendering and construction phases, these objectives can be met by the application of a risk management strategy and the integration of quality assurance elements. The implementation of process controlling with the objectives optimization, error prevention and documentation provides a centralized monitoring element in the construction phase. External experts can monitor tunnelling activities in real time and submit recommendations in case of deviations. With downstream analyses, incidents can be evaluated and methodological errors identified.Der maschinelle Tunnelbau ist ein hoch mechanisiertes Bauverfahren, bei dem zur Sicherstellung einer dauerhaft hohen Qualität und Einhaltung höchster Sicherheitsstandards bei gleichzeitiger Berücksichtigung bauzeit‐ und kostenreduzierender Aspekte klare Zielformulierungen aufgestellt werden müssen. In der Ausschreibungs‐ und Ausführungsphase können diese Zielstellungen durch die Anwendung einer Risikomanagementstrategie und die Integration von Qualitätssicherungselementen erfüllt werden. Die Ausführung eines Prozesscontrollings mit der Zielstellung Optimierung, Fehlervermeidung und Dokumentation stellt ein zentrales Überwachungselement in der Bauphase dar. Hierbei werden von externen Experten die Vortriebsarbeiten in Echtzeit überwacht und bei Vorliegen von Abweichungen Handlungsempfehlungen unterbreitet. Über nachgeschaltete Analysen können Schadensereignisse bewertet und Verfahrensfehler identifiziert werden.
Dynamischer Erddruck auf starre und flexible Wände mittels Wellenlösungen: Numerische Einzelvergleiche für homogene und geschichtete Bodenprofile
Authors: Vrettos Christos , Feldbusch Arthur 
Published: June 2016

AbstractIm Rahmen einer Parameterstudie werden mithilfe eines gängigen Finite‐Elemente‐Programms Berechnungen des dynamischen Erddrucks, wie dieser typischerweise bei seismischen Anregungen auftritt, untersucht. Es wird die Methode der Wellenausbreitung herangezogen. Das betrachtete System besteht aus zwei Wänden, die linear elastischen Boden stützen. Für einen ausreichend großen Wandabstand kann mit diesem System das Verhalten einer Einzelwand approximiert werden. Die Wände weisen eine finite Biegesteifigkeit und eine Drehfeder am Wandfußauflager auf. Zunächst werden die Berechnungen für den Grenzfall einer verschwindend kleinen Frequenz (pseudostatischer Fall) durchgeführt. Es folgen Analysen des frequenzabhängigen Verhaltens bei zeitharmonischer Anregung der Schichtunterlage. Details zur Modellierung und zur Diskretisierung des Systems, zur Wahl der Parameter für die Dämpfung des Bodens sowie zur Aufarbeitung der Ergebnisse der Zeitbereichsberechnungen werden angegeben. Numerische Ergebnisse werden anhand von Angaben in der Literatur verifiziert. Der Einfluss der Bodenschichtung wird ebenfalls untersucht.