bluuebunny/crossref_metadata_2025_split huggingface dataset:
Screening Nitrogen‐Rich Bases and Oxygen‐Rich Acids by Theoretical Calculations for Forming Highly Stable Salts
Authors: Zhang Xueli , Gong Xuedong 
Published: April 2014

AbstractNitrogen‐rich heterocyclic bases and oxygen‐rich acids react to produce energetic salts with potential application in the field of composite explosives and propellants. In this study, 12 salts formed by the reaction of the bases 4‐amino‐1,2,4‐trizole (A), 1‐amino‐1,2,4‐trizole (B), and 5‐aminotetrazole (C), upon reaction with the acids HNO3 (I), HN(NO2)2 (II), HClO4 (III), and HC(NO2)3 (IV), are studied using DFT calculations at the B97‐D/6‐311++G** level of theory. For the reactions with the same base, those of HClO4 are the most exothermic and spontaneous, and the most negative ΔrGm in the formation reaction also corresponds to the highest decomposition temperature of the resulting salt. The ability of anions and cations to form hydrogen bonds decreases in the order NO3−>N(NO2)2−>ClO4−>C(NO2)3−, and C+>B+>A+. In particular, those different cation abilities are mainly due to their different conformations and charge distributions. For the salts with the same anion, the larger total hydrogen‐bond energy (EH,tot) leads to a higher melting point. The order of cations and anions on charge transfer (q), second‐order perturbation energy (E2), and binding energy (Eb) are the same to that of EH,tot, so larger q leads to larger E2, Eb, and EH,tot. All salts have similar frontier orbitals distributions, and their HOMO and LUMO are derived from the anion and the cation, respectively. The molecular orbital shapes are kept as the ions form a salt. To produce energetic salts, 5‐aminotetrazole and HClO4 are the preferred base and acid, respectively.
Modulated Ionomer Distribution in the Catalyst Layer of Polymer Electrolyte Membrane Fuel Cells for High Temperature Operation
Authors: Choo Min‐Ju , Oh Keun‐Hwan , Kim Hee‐Tak , Park Jung‐Ki 
Published: April 2014

AbstractIonomer distribution is an important design parameter for high performance polymer electrolyte membrane fuel cells (PEMFCs); however, the nano‐scale modulation of the ionomer morphology has not been intensively explored. Here, we propose a new route to modulate the ionomer distribution that features the introduction of poly(ethylene glycol) (PEG) to the cathode catalyst layer and the leaching the PEG phase from the catalyst layer using a water effluent during operation. The key concept in the approach is the expansion of the ionomer thin film through the PEG addition. We demonstrate that the modulated ionomer distribution increases the electrochemical active area and proton transport property, without loss in oxygen transport, at a fixed ionomer content. At a high temperature of 120 °C, the power performance at 0.6 V is increased by 1.73‐fold with the modulated ionomer distribution as a result of 1.25‐fold increase in the electrochemical active area and two‐fold increase in the proton transport rate in the catalyst layer.
Paths selection‐based resequencing queue length in concurrent multipath transfer
Authors: Wang Fenghua , Xie Dongliang , Wang Jingyu , Zhang Peng , Shi Yan 
Published: April 2014

SummaryTraditionally, concurrent multipath transfer (CMT) is used to achieve aggregate bandwidth in next generation networks, which are expected to be heterogeneous, integrating access networks employing different technologies. Simultaneous data transfer over multiple destination addresses could increase throughput, but causes data reordering at the destination. A lot of studies assumed that the receiver buffer (RBUF) in CMT is unlimited, actually, it's not. However, limited RBUF indeed affects the whole performance and even causes RBUF blocking problem in the real situation. In this paper, we analyze the RBUF blocking problem brought by simultaneous data transfer with limited RBUF. Then, we propose a new analytical model of reliable delivery to predict the Stream Control Transmission Protocol throughput and the length expectation of the resequenceing queue in CMT. Based on the model mentioned earlier, the paths selection problem is formulated as a knapsack problem, which maximizes the overall throughput and limits the resequencing queue length expectation to the fixed RBUF size. Through the computer simulations, the proposed analytical model can predict the throughput of CMT accurately. It is proved that our proposed paths selection has achieved much better performance than the others in CMT.Copyright © 2014 John Wiley & Sons, Ltd.
Optimized Nonclinical Safety Assessment Strategies Supporting Clinical Development of Therapeutic Monoclonal Antibodies Targeting Inflammatory Diseases
Authors: Brennan Frank R. , Cauvin Annick , Tibbitts Jay , Wolfreys Alison 
Published: April 2014

Abstract

Preclinical Development Toxicology, Formulation Drug Delivery, Pharmacokinetics
Clinical Development Phases I‐III Regulatory, Quality, Manufacturing

An increasing number of immunomodulatory monoclonal antibodies (mAbs) and IgG Fc fusion proteins are either approved or in early‐to‐late stage clinical trials for the treatment of chronic inflammatory conditions, autoimmune diseases and organ transplant rejection. The exquisite specificity of mAbs, in combination with their multi‐functional properties, high potency, long half‐life (permitting intermittent dosing and prolonged pharamcological effects), and general lack of off‐target toxicity makes them ideal therapeutics. Dosing with mAbs for these severe and debilitating but often non life‐threatening diseases is usually prolonged, for several months or years, and not only affects adults, including sensitive populations such as woman of child‐bearing potential (WoCBP) and the elderly, but also children. Immunosuppression is usually a therapeutic goal of these mAbs and when administered to patients whose treatment program often involves other immunosuppressive therapies, there is an inherent risk for frank immunosuppression and reduced host defence which when prolonged increases the risk of infection and cancer. In addition when mAbs interact with the immune system they can induce other adverse immune‐mediated drug reactions such as infusion reactions, cytokine release syndrome, anaphylaxis, immune‐complex‐mediated pathology and autoimmunity. An overview of the nonclinical safety assessment and risk mitigation strategies utilized to characterize these immunomodulatory mAbs and Fc fusion proteins to support first‐in human (FIH) studies and futher clinical development in inflammatory disease indications is provided. Specific emphasis is placed on the design of studies to qualify animal species for toxicology studies, early studies to investigate safety and define PK/PD relationships, FIH‐enabling and chronic toxicology studies, immunotoxicity, developmental, reproductive and juvenile toxicity studies and studies to determine the potential for immunosuppression and reduced host defence against infection and cancer. Nonclinical strategies to facilitate clinical and market entry in the most efficient timeframe are presented.
Eating patterns in youth with restricting and binge eating/purging type anorexia nervosa
Authors: Elran‐Barak Roni , Accurso Erin C. , Goldschmidt Andrea B. , Sztainer Maya , Byrne Catherine , Le Grange Daniel 
Published: April 2014

ABSTRACTObjectiveTo describe eating patterns in youth with restricting and binge/purge type anorexia nervosa (AN) and to examine whether eating patterns are associated with binge eating or purging behaviors.MethodParticipants included 160 children and adolescents (M = 15.14 ± 2.17 years) evaluated at The University of Chicago Eating Disorders Program who met criteria for DSM‐5 restrictive type AN (AN‐R; 75%; n = 120) or binge eating/purging type AN (AN‐BE/P; 25%; n = 40). All participants completed the eating disorder examination on initial evaluation.ResultsYouth with AN‐R and AN‐BE/P differed in their eating patterns, such that youth with AN‐R consumed meals and snacks more regularly relative to youth with AN‐BE/P. Among youth with AN‐BE/P, skipping dinner was associated with a greater number of binge eating episodes (r = −.379, p < .05), while skipping breakfast was associated with a greater number of purging episodes (r = −.309, p < .05).DiscussionYouth with AN‐R generally follow a regular meal schedule, but are likely consuming insufficient amounts of food across meals and snacks. In contrast, youth with AN‐BE/P tend to have more irregular eating patterns, which may play a role in binge eating and purging behaviors. Adults monitoring of meals may be beneficial for youth with AN, and particularly those with AN‐BE/P who engage in irregular eating patterns. © 2014 Wiley Periodicals, Inc. (Int J Eat Disord 2014; 47:878–883)
A nation‐wide study of the family aggregation and risk factors in anorexia nervosa over three generations
Authors: Steinhausen Hans‐Christoph , Jakobsen Helle , Helenius Dorte , Munk‐Jørgensen Povl , Strober Michael 
Published: April 2014

ABSTRACTObjectiveThis nation‐wide register‐based study investigated how often anorexia nervosa (AN) and co‐morbid disorders occur in affected families compared with control families. Furthermore, the study addressed the impact of sex, year of birth, and degree of urbanization in terms of risk factors.MethodA total of N = 2,370 child and adolescent psychiatric subjects born between 1951 and 1996 and registered in the Danish Psychiatric Central Research Register (DPCRR) had any mental disorder before the age of 18 and developed AN at some point during their life‐time. In addition, N = 7,035 controls without any psychiatric diagnosis before age 18 and matched for age, sex, and residential region were included. Psychiatric diagnoses were also obtained on the first‐degree relatives as a part of the Danish Three Generation Study (3GS). A family load component was obtained by using various mixed regression models.ResultsAN occurred significantly more often in case than in control families. AN Risk factors included having a sibling with AN, affective disorders in family members, and co‐morbid affective, anxiety, obsessive‐compulsive, personality, or substance use disorders. Furthermore, female sex, and ascending year of birth were significantly associated with having AN. Urbanization was not related to the family load of AN and case‐relatives did not develop AN earlier than control relatives.DiscussionThese findings based on a very large and representative dataset provide evidence for the family aggregation and further risk factors in AN. © 2014 Wiley Periodicals, Inc. (Int J Eat Disord 2015; 48:1–8)
Distribution models for koalas in South Australia using citizen science‐collected data
Authors: Sequeira Ana M. M. , Roetman Philip E. J. , Daniels Christopher B. , Baker Andrew K. , Bradshaw Corey J. A. 
Published: April 2014

AbstractThe koala (Phascolarctos cinereus) occurs in the eucalypt forests of eastern and southern Australia and is currently threatened by habitat fragmentation, climate change, sexually transmitted diseases, and low genetic variability throughout most of its range. Using data collected during the Great Koala Count (a 1‐day citizen science project in the state of South Australia), we developed generalized linear mixed‐effects models to predict habitat suitability across South Australia accounting for potential errors associated with the dataset. We derived spatial environmental predictors for vegetation (based on dominant species of Eucalyptus or other vegetation), topographic water features, rain, elevation, and temperature range. We also included predictors accounting for human disturbance based on transport infrastructure (sealed and unsealed roads). We generated random pseudo‐absences to account for the high prevalence bias typical of citizen‐collected data. We accounted for biased sampling effort along sealed and unsealed roads by including an offset for distance to transport infrastructures. The model with the highest statistical support (wAICc ~ 1) included all variables except rain, which was highly correlated with elevation. The same model also explained the highest deviance (61.6%), resulted in high R2(m) (76.4) and R2(c) (81.0), and had a good performance according to Cohen's κ (0.46). Cross‐validation error was low (~ 0.1). Temperature range, elevation, and rain were the best predictors of koala occurrence. Our models predict high habitat suitability in Kangaroo Island, along the Mount Lofty Ranges, and at the tips of the Eyre, Yorke and Fleurieu Peninsulas. In the highest‐density region (5576 km2) of the Adelaide–Mount Lofty Ranges, a density–suitability relationship predicts a population of 113,704 (95% confidence interval: 27,685–199,723; average density = 5.0–35.8 km−2). We demonstrate the power of citizen science data for predicting species' distributions provided that the statistical approaches applied account for some uncertainties and potential biases. A future improvement to citizen science surveys to provide better data on search effort is that smartphone apps could be activated at the start of the search. The results of our models provide preliminary ranges of habitat suitability and population size for a species for which previous data have been difficult or impossible to gather otherwise.
Modeling of Multitubular Reactors for Iron‐ and Cobalt‐Catalyzed Fischer–Tropsch Syntheses for Application in a Power‐to‐Liquid Process
Authors: Kaiser Philipp , Jess Andreas 
Published: April 2014

AbstractTwo‐dimensional reactor modeling for iron‐ and cobalt‐catalyzed Fischer–Tropsch syntheses (FTS) is shown within this work. The modeling includes the intrinsic and effective kinetics of the FT‐reaction and side reactions such as methanation and water–gas shift (WGS), that is, the influence of pore diffusion was considered for both catalysts (Fe, Co). A parametric study was used to identify the most important parameters for designing a technical multitubular FT reactor; which include superficial velocity, tube diameter, and cooling temperature. Based on these considerations, optimized case simulations of a single reactor tube were performed to calculate the catalyst performance; the cobalt catalyst showed a productivity of 0.17 kg kgcat−1 h−1 compared to 0.12 kg kgcat−1 h−1 obtained with iron. Moreover, basic data for an industrial power‐to‐liquid (PTL) plant are outlined. An iron‐based plant can produce 75 kt per year using a reactor with approximately 2600 single tubes with a diameters of 6 cm. In contrast, for the cobalt‐catalyzed reaction, the same production volume requires a reactor with 8000 single tubes (of 3 cm diameter).
Probabilistic classification learning with corrective feedback is associated with in vivo striatal dopamine release in the ventral striatum, while learning without feedback is not
Authors: Wilkinson Leonora , Tai Yen Foung , Lin Chia Shu , Lagnado David Albert , Brooks David James , Piccini Paola , Jahanshahi Marjan 
Published: April 2014

AbstractThe basal ganglia (BG) mediate certain types of procedural learning, such as probabilistic classification learning on the ‘weather prediction task’ (WPT). Patients with Parkinson's disease (PD), who have BG dysfunction, are impaired at WPT‐learning, but it remains unclear what component of the WPT is important for learning to occur. We tested the hypothesis that learning through processing of corrective feedback is the essential component and is associated with release of striatal dopamine. We employed two WPT paradigms, either involving learning via processing of corrective feedback (FB) or in a paired associate manner (PA). To test the prediction that learning on the FB but not PA paradigm would be associated with dopamine release in the striatum, we used serial 11C‐raclopride (RAC) positron emission tomography (PET), to investigate striatal dopamine release during FB and PA WPT‐learning in healthy individuals. Two groups, FB, (n = 7) and PA (n = 8), underwent RAC PET twice, once while performing the WPT and once during a control task. Based on a region‐of‐interest approach, striatal RAC‐binding potentials reduced by 13–17% in the right ventral striatum when performing the FB compared to control task, indicating release of synaptic dopamine. In contrast, right ventral striatal RAC binding non‐significantly increased by 9% during the PA task. While differences between the FB and PA versions of the WPT in effort and decision‐making is also relevant, we conclude striatal dopamine is released during FB‐based WPT‐learning, implicating the striatum and its dopamine connections in mediating learning with FB. Hum Brain Mapp 35:5106–5115, 2014. © 2014 The Authors. Human Brain Mapping Published by Wiley Periodicals, Inc.
Dismal outcome of t‐cell lymphoma patients failing first‐line treatment: results of a population‐based study from the Modena Cancer Registry
Authors: Biasoli Irene , Cesaretti Marina , Bellei Monica , Maiorana Antonino , Bonacorsi Goretta , Quaresima Micol , Salati Massimiliano , Federico Massimo , Luminari Stefano 
Published: April 2014

AbstractWe conducted a population‐based study to establish the outcome of T‐cell lymphoma (TCL) patients failing systemic first‐line therapy. All TCL patients failing first‐line systemic therapy in the province of Modena were identified from Modena Cancer Registry between 1997 and 2010. A total of 53 patients were analysed. Regarding the type of failure, 18 patients relapsed, and 35 progressed during first treatment. Among relapsed patients, the median time from date of response to relapse after first treatment was 6.2 months (range 1.87–102). A total of 18 patients (34%) died before receiving salvage treatment, 21 received platinum or gemcitabine‐containing regimens (7 addressed to autologous stem cell transplant (ASCT)), 12 other CT regimens; 2 received radiotherapy (RT). The median survival after relapse (SAR) was 2.5 months. After a median follow‐up for living patients after failure of 35 months (range 8–111 months), 44 patients died, and the cause of death was found to be lymphoma progression in all (98%) but one of them. The median SAR was 2.5 months. The 3‐year SAR was 19%. Univariate and multivariate Cox regression analyses for SAR were performed. In multivariate analysis, performance status and type of failure were associated with a higher risk of death after relapse. The outcome of TCL patients failing first‐line therapy is poor. Only a few cases that could receive ASCT had promising chances of long remission. There is urgent need for novel agents for patients requiring second‐line treatment. Copyright © 2014 John Wiley & Sons, Ltd.
The Large‐Area, Solution‐Based Deposition of Single‐Crystal Organic Semiconductors
Authors: Shaw Leo , Bao Zhenan 
Published: April 2014

AbstractAlthough solution processing has been hailed as a more industrially relevant route for the deposition of organic semiconductors to be used in devices, the quality and performance of solution‐deposited thin films of these materials have not been able to reach that of vapor‐grown single crystals until recently. Single crystals and single‐crystalline films benefit from the absence of grain boundaries and the reduction of crystalline defects that impede effective charge transport through the solid. Although solution‐phase deposition techniques for high‐quality single‐crystal growth have been reported, high‐throughput, large‐area deposition methods for single‐crystalline films remain challenging. However, a shift toward this direction has emerged in recent years and has produced a diversity of techniques to grow, deposit, and pattern organic semiconductor single crystals and thin films. In this review, we survey the physical basis for a variety of solution‐based single‐crystal growth and deposition methods and discuss their advantages and shortcomings in the hopes of inspiring new ways to approach these challenges.
Topical high‐concentration menthol: Reproducibility of a human surrogate pain model
Authors: Mahn F. , Hüllemann P. , Wasner G. , Baron R. , Binder A. 
Published: April 2014

AbstractBackgroundHuman experimental pain models play an important role in studying neuropathic pain mechanisms. The objective of the present study was to test the reproducibility of the topical menthol model over a 1‐week period.MethodWe performed an open, two‐period study in 10 healthy volunteers with 40 menthol applications. The side of menthol application was randomly assigned. Two trial periods were separated by 1 week. Before and after applying menthol, selected quantitative sensory testing (QST) was performed. The area of mechanical pin‐prick hyperalgesia was quantified. Spontaneous pain was recorded.ResultsApplication of menthol induced a statistically significant decrease in the cold pain threshold (CPT) (p < 0.001) and mechanical pain threshold and an increase in the mechanical pain sensitivity (MPS) (p < 0.001), indicating cold and mechanical (pin‐prick) hyperalgesia. Test–retest reliability was best for CPT (r = 0.959) and MPS (r = 0.930). Intraclass correlation values showed excellent reliability for cold pain and MPS (ICC = 0.96, 0.89). The QST values post‐menthol showed high inter‐period correlation factors and no significant inter‐period differences (paired t‐test, t = 1.767−1.361; p = 0.111−0.988). The area size of mechanical hyperalgesia was not reliably reproducible.ConclusionFor an observation period of 1 week, the signs of cold and mechanical hyperalgesia were reproducible with a highly significant correlation of about r = 0.8 and good agreement except for the area size of mechanical pin‐prick hyperalgesia. These results demonstrate that the topical menthol pain model is suitable for pharmacological interventions repeated within an observation period of 1 week.
In vivo loss of cement–bone interlock reduces fixation strength in total knee arthroplasties
Authors: Goodheart Jacklyn R. , Miller Mark A. , Mann Kenneth A. 
Published: April 2014

ABSTRACTPrevention of aseptic loosening of total knee arthroplasties (TKAs) remains a clinical challenge. Understanding how changes in morphology at the implant–bone interface with in vivo service affect implant stability and strength could lead to new approaches to mitigate loosening. Enbloc TKA retrievals and freshly‐cemented TKA tibial components were used to determine if the mechanical strength of the interface depended on the amount of cement–bone interlock and the morphology of the supporting bone under the cement layer. Implants were sectioned into small specimens of the cement–interface–bone from under the tibial tray. Micro‐CT scans were used to document interlock morphology and architecture of the supporting trabecular bone. Axial compression tests were used to assess mechanical behavior. Postmortem retrievals had lower contact fraction (42 ± 55%) compared to freshly‐cemented constructs (121 ± 61%) (p = 0.0008). Supporting bone architecture parameters were not different for the two groups. Increased interface contact fraction and supporting bone volume fraction (BV/TV) were positive predictors of interface strength (r2 = 0.72, p = 0.0001). For the same supporting bone BV/TV, postmortem specimens had weaker interfaces; they were also more compliant. Cemented TKAs with in vivo service experience a loss of fixation strength and increased micro‐motion due to the loss of cement–bone interlock. © 2014 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 32:1052–1060, 2014.