bluuebunny/crossref_metadata_2025_split huggingface dataset:
Thirty‐year trends in acid deposition and neutralization in two headwater catchments, northwestern Massachusetts, USA
Authors: Dethier David P. , Wieman Scott T. , Racela Jason 
Published: September 2018

AbstractLong‐term decreases in acidic precursors have changed the chemistry of precipitation and streamflow in two moderately to well‐buffered, forested headwater catchments in the Taconic Range of western New England, USA. We report 30‐year geochemical trends from Birch Brook and annual and seasonal variations from Birch Brook and adjacent Ford Glen, which drain phyllitic and carbonate bedrock. Median pH of precipitation has increased irregularly since 1983, consistent with regional trends. Increases in precipitation pH and decreases in sulfate (SO42−) correspond with increasing stream pH and decreasing SO42− concentration and flux over at least the past 30 years. Calcium (Ca2+) concentration and acid‐neutralizing capacity (ANC) in Birch Brook began to increase about 2005, in contrast to geochemical indicators from some poorly buffered catchments in the NE USA. Point and longitudinal sampling over a range of flows show that Birch Brook chemistry is a mixture of upstream source waters (throughfall, soil water, and ground water) with different chemistries. Acidic precipitation and shallow soil water affect stream chemistry directly only in the upper reaches of Birch Brook and during periods of extremely high flow, such as snowmelt. Ford Glen has high ANC and is near saturation with calcite at most flows. Long‐term trends measured at Birch Brook and at other streams in western Massachusetts show that stream chemistry reflects changes in acidic deposition in upland catchments, even where ecosystem geochemistry is well buffered by bedrock composition.
Copula‐based downscaling of daily precipitation fields
Authors: Lorenz Manuel , Bliefernicht Jan , Haese Barbara , Kunstmann Harald 
Published: September 2018

AbstractA novel stochastic downscaling approach to simulate ensembles of daily precipitation fields using the Gaussian copula is presented. In contrast to many other statistical downscaling techniques, this approach uses spatial correlation (correlograms) to derive the transfer function between predictors and predictands for a parsimonious model structure. Daily regional climate model (RCM) simulations for a region in Central Europe in two different spatial resolutions (7 and 42 km) served as a training set to derive the statistics necessary to simulate fine scale precipitation values. The model was calibrated with RCM simulations for the year 1971, and the evaluation was performed for the period 1972–2000 to emulate the typical problem of limited availability of fine scale data. A comprehensive evaluation of the downscaling approach comprising the spatial correlations and statistical distributions of the simulated precipitation fields and several further performance measures was performed. The distribution of simulated precipitation is in close agreement with values simulated from a distribution function that was fitted to the complete evaluation period. Average Brier skill scores of 0.5 indicate a good performance of reproducing the daily dynamical simulations for most regions. A comparison with precipitation fields interpolated with inverse distance weighting revealed an average added skill of 42% for different precipitation thresholds; 87% of the dry days and 71% of the wet days were simulated correctly. An advantage of the proposed method over deterministic downscaling techniques is that ensembles of predictand fields are generated. Thus, the uncertainty that is inherent to downscaling can be estimated. The method has the potential to be used in other downscaling applications to generate ensembles of spatially correlated predictands based on other predictors. As copulas treat the dependence structure separately from the marginal distributions of the predictors and predictands, it is possible to simulate meteorological variables from any desired distribution function.
An hourly‐scale scenario‐neutral flood risk assessment in a mesoscale catchment under climate change
Authors: Kim Daeha , Chun Jong Ahn , Aikins Christianne M. 
Published: September 2018

AbstractReliable assessments of flood risks are essential to formulate robust adaptation policies to climate change. Although the scenario‐neutral flood assessments have reduced the dependency on uncertain climate predictions, coarse temporal resolutions of rainfall–runoff modelling adopted for the stress tests may introduce appreciable bias to flood risks driven by climatic stresses. To refine the temporal scale of flow estimates, this study proposes to incorporate a multiplicative random cascade (MRC) scheme and a simple catchment model in the bottom‐up flood risk assessment. Results showed that use of a daily flow indicator for the stress tests could considerably underestimate the impact of climatic change on flood risks. The non‐linearity between daily and hourly peak flows could increasingly amplify flood risks as the mean and variance of daily precipitation become greater in the study catchment. The first‐order catchment model combined with the MRC could acceptably estimate hourly peak flows and the catchment recession behaviours at high flows. This study suggests that subdaily flood indicators should be used in the scenario‐neutral assessments for small or mesoscale catchments to prevent underprediction of flood risks. To expand the applicability of the bottom‐up framework, we also suggest developing efficient tools that can perturb high‐resolution weather time series for the stress tests.
Polymer in MOF Nanospace: from Controlled Chain Assembly to New Functional Materials
Authors: Le Ouay Benjamin , Uemura Takashi 
Published: September 2018

AbstractPreparation of composites by inclusion of polymers inside metal‐organic frameworks (MOFs) is a very powerful strategy to prepare innovative functional materials. MOF's nanosized pores disrupt polymer chains natural coiling and constrain them in an extended conformation, bringing new properties. At the single nanochannel scale, polymerization reactions are significantly modified due to confinement, and control over the primary structure (sequence, tacticity or branching) can be achieved. Because of confinement and chain extension, physical and chemical properties can also be significantly improved compared to the bulk state. Inclusion is also useful to control organization at a higher scale, for instance for precise polymer positioning or by acting as scaffold for an accessible microporous polymer network. Furthermore, the MOF ordering can be maintained in pure polymer systems even after removal of the host.
Surface enhancement Raman spectroscopy and density functional theory study of silver nanoparticles synthetized with d‐glucose
Authors: González Fá Alejandro , López‐Corral Ignacio , Faccio Ricardo , Juan Alfredo , Di Nezio María Susana 
Published: September 2018

AbstractThe role of α‐ and β‐d‐glucose, and d‐gluconate anion, acting as capping agent, on silver nanoparticles (AgNPs) was evaluated using both Raman and density functional theory studies. The particles were synthetized employing glucose, as reducing and blocking agent, in alkaline conditions. Capping agents were characterized through surface enhancement Raman spectroscopy together with modeling performed using silver clusters. Several geometries were optimized, and its energies and wavenumbers were calculated for each of them. Vibration normal modes from d‐glucose isomers and d‐gluconate were obtained and compared with those reported in bibliography, showing a satisfactory correlation. Comparison between experimental and calculated frequencies reveals a preference for d‐gluconate anion acting as capping agent under the necessary presence of d‐glucose on the surface of the AgNPs. The study of energies shows a greater affinity of d‐gluconate for the silver atoms (above −1.3 eV for both geometries) than for other configurations of the glucose molecule (about −0.66 eV in the case of α‐d‐glucose).
High‐Barrier, Biodegradable Food Packaging
Authors: Habel Christoph , Schöttle Marius , Daab Matthias , Eichstaedt Natalie J. , Wagner Daniel , Bakhshi Hadi , Agarwal Seema , Horn Marcus A. , Breu Josef 
Published: September 2018

AbstractBiodegradable, high‐barrier, flexible and transparent food packaging are required to replace current multilayered, metal‐ or halogen‐containing packaging that is nonrecyclable and nondegradable. An “all‐green” solution for food packaging made of a polylactic acid (PLA) foil (25 µm) furnished with a glycol chitosan‐clay nanocomposite coating (1.4 µm) is presented here that surpasses state‐of‐the‐art high‐performance materials like metallized poly(ethylene terephthalate) or poly(vinylidene chloride) even at harsh conditions (OTR = 0.17 cm3 m−2 day−1 bar−1 at 75% relative humidity). While the barrier side of the foil inhibits bacterial colonization, the uncoated PLA side assures biodegradability. Such a Janus feature in combination with the superb barrier performance renders this waterborne bio‐nanocomposite coating a valuable alternative to conventional less eco‐friendly food packaging materials.
Radioembolization lung shunt estimation based on a 90Y pretreatment procedure: A phantom study
Authors: Kunnen Britt , van der Velden Sandra , Bastiaannet Remco , Lam Marnix G. E. H. , Viergever Max A. , de Jong Hugo W. A. M. 
Published: September 2018

PurposePrior to 90Y radioembolization, a pretreatment procedure is performed, in which 99mTc‐macroaggerated albumin (99mTc‐MAA) is administered to estimate the amount of activity shunting to the lungs. A high lung shunt fraction (LSF) may impose lower prescribed treatment activity or even impede treatment. Accurate LSF measurement is therefore important, but is hampered by the use of MAA particles, which differ from 90Y microspheres. Ideally, 90Y microspheres would also be used for the pretreatment procedure, but this would require the activity to be lower than an estimated safety threshold of about 100 MBq to avoid unintended radiation damage. However, 90Y is very challenging to image, especially at low activities (<100 MBq). The purpose of this study was to evaluate the performance of three nuclear imaging techniques in estimating the LSF in a low activity 90Y pretreatment scan, using an anthropomorphic phantom: (a) positron emission tomography/computed tomography (PET/CT), (b) Bremsstrahlung single photon emission tomography/computed tomography (SPECT/CT), and (c) planar imaging.MethodsThe lungs and liver of an anthropomorphic phantom were filled with 90Y chloride to acquire an LSF of 15%. Several PET/CT (Siemens Biograph mCT), Bremsstrahlung SPECT/CT (Siemens Symbia T16) and planar images (Siemens Symbia T16) were acquired at a range of 90Y activities (1586 MBq down to 25 MBq). PET images were reconstructed using a clinical protocol (attenuation correction, TOF, scatter and random correction, OP‐OSEM), SPECT images were reconstructed using both a clinical protocol (attenuation correction, OSEM) and a Monte Carlo (MC)‐based reconstruction method (MC‐based detector, scatter, and attenuation modeling, OSEM), for planar images the geometric mean was calculated. In addition, in all cases except clinical SPECT, background correction was included. The LSF was calculated by assessing the reconstructed activity in the lungs and in the liver, as delineated on the CT images. In addition to the 15% LSF, an extra “cold” region was included to simulate an LSF of 0%.ResultsPET reconstructions accurately estimated the LSF (absolute difference <2 percent point (pp)) when total activity was over 200 MBq, but greatly overestimated the LSF (up to 25pp) when activity decreased. Bremsstrahlung SPECT clinical reconstructions overestimated the LSF (up to 13pp) when activity was both high and low. Similarly, planar images overestimated the LSF (up to 23pp). MC‐based SPECT reconstructions accurately estimated the LSF with an absolute difference of less than 1.3pp for activities as low as 70 MBq.ConclusionsBremsstrahlung SPECT/CT can accurately estimate the LSF for a 90Y pretreatment procedure using a theoretically safe 90Y activity as low as 70 MBq, when reconstructed with an MC‐based model.
Comparative performance analysis of 2DOF state feedback controller for automatic generation control using whale optimization algorithm
Authors: Simhadri Kumara Swamy , Mohanty Banaja , Panda Sanjaya Kumar 
Published: September 2018

SummaryThis paper presents the design of two‐degree‐of‐freedom state feedback controller (2DOFSFC) for automatic generation control problem. A recently developed new metaheuristic algorithm called whale optimization algorithm is employed to optimize the parameters of 2DOFSFC. The proposed 2DOFSFC is analyzed for a two‐area interconnected thermal power system including governor dead band nonlinearity and further extended to multiunit hydrothermal power system. The supremacy of the 2DOFSFC is established comparing with proportional‐integral, proportional‐integral‐derivative (PID), and 2DOFPID controllers optimized with different competitive algorithms for the concerned system. The sensitivity analysis of the optimal 2DOFSFC is performed with uncertainty condition made by varying bias coefficient B and regulation R parameters. Furthermore, the proposed controller is also verified against random load variations and step load perturbation at different locations of the system.
On the Promising Role of Enzyme Activity Assay in Interpreting Comparative Proteomic Data in Plants
Authors: Niu Liangjie , Xu Xiangru , Liu Hui , Wu Xiaolin , Wang Wei 
Published: September 2018

AbstractComparative proteomics is widely used to detect protein changes, especially differential abundance proteins (DAPs) that are involved in plant responses to development, disease, or environment. Once DAPs are identified, it is essential to validate any change in their abundance, and their role in the biological process under study. In addition to common confirmation by quantitative RT‐PCR, immunoblot, and multiple reaction monitoring analysis, it has been proposed that enzyme activity assay (EAA) can be complementary to the standard proteomics results, especially regarding the elucidation of protein (enzyme) function and the mechanism of enzyme‐associated biochemical or metabolic pathways. The enzymes discussed here are the DAPs identified in comparative plant proteomics. Despite the small number of enzymes in a proteome, they often make up a substantial proportion of the DAPs identified in comparative studies. Currently, only a few studies have performed EAA to complement the interpretation of proteomic data, especially activity‐based protein profiling. This viewpoint aims to arouse the attention of proteomic researchers on the promising role of EAA in plant proteomics and highlights the need for high‐throughput assays of enzyme activities in comparative plant proteomics.
Towards the validation of a new, blended theoretical model of fear of cancer recurrence
Authors: Lebel Sophie , Maheu Christine , Tomei Christina , Bernstein Lori J. , Courbasson Christine , Ferguson Sarah , Harris Cheryl , Jolicoeur Lynne , Lefebvre Monique , Muraca Linda , Ramanakumar Agnihotram V. , Singh Mina , Parrott Julia , Figueiredo Danielle 
Published: September 2018

AbstractObjectiveFear of cancer recurrence (FCR) is defined as “fear, worry, or concern about cancer returning or progressing”. To date, only the seminal model proposed by Lee‐Jones and colleagues has been partially validated, so additional model testing is critical to inform intervention efforts. The purpose of this study is to examine the validity of a blended model of FCR that integrates Leventhal's Common Sense Model, Mishel's Uncertainty in Illness Theory, and cognitive theories of worry.MethodsParticipants (n = 106) were women diagnosed with stage I to III breast or gynecological cancer who were enrolled in a Randomized Controlled Trial of a group cognitive‐existential intervention for FCR. We report data from standardized questionnaires (Fear of Cancer Recurrence Inventory—Severity and Triggers subscales; Illness Uncertainty Scale; perceived risk of recurrence; Intolerance of Uncertainty Scale; Why do people Worry about Health questionnaire; Reassurance‐seeking Behaviors subscale of the Health Anxiety Questionnaire, and the Reassurance Questionnaire) that participants completed before randomization. Path analyses were used to test the model.ResultsFollowing the addition of four paths, the model showed an excellent fit (χ2 = 13.39, P = 0.20; comparative fit index = 0.99; root mean square error of approximation = 0.06). Triggers, perceived risk of recurrence, and illness uncertainty predicted FCR. FCR was associated with maladaptive coping. Positive beliefs about worrying and intolerance of uncertainty did not predict FCR but led to more maladaptive coping.ConclusionsThese results provide support for a blended FCR model.
NPRL2 enhances autophagy and the resistance to Everolimus in castration‐resistant prostate cancer
Authors: Chen Zhixiong , Jiang Qilong , Zhu Pingyu , Chen Yanlin , Xie Xuemei , Du Zhongbo , Jiang Li , Tang Wei 
Published: September 2018

BackgroundNitrogen permease regulator‐like 2 (NPRL2) is reported to be a tumor suppressor candidate gene and involved in the mTOR signaling and drug resistance in several cancers. However, the role of NPRL2 in regulating the resistance to Everolimus (EVS), an inhibitor of the mTOR, in castration‐resistant prostate cancer (CRPC) is still unclear. Therefore, in present study, we evaluated the role of NPRL2 and its potential resistance to EVS in CRPC.MethodsNPRL2 expression levels in prostate tissues, including benign prostate hyperplasia (BPH) tissues, primary prostate cancer (PCa) tissues, CRPC tissues, and several PCa cell lines (LNCaP, PC3, and enzalutamide‐resistant LNCaP, named LNPER) were be evaluated by immunohistochemistry, RT‐PCR, and Western blot. Furthermore, we employed the loss or gain function of NPRL2 to determine the role of NPRL2 in regulating the proliferation, sensitivity to EVS, the mTOR signaling, autophagy in CRPC. Lastly, relationship between NPRL2 expression level and the efficacy of EVS were evaluated in mice tumor xenograft models.ResultsNPRL2 expression level is upregulated in PCa, particularly in the CRPC. NPRL2 over‐expression promoted the proliferation, resistance to EVS, and NPRL2 silencing inhibited proliferation, enhanced sensitivity to EVS in PC3 and LNPER cells. Moreover, NPRL2‐silencing increased the activity of mTOR signaling, and the autophagy attenuation induced by NPRL2‐silencing in EVS‐treated CRPC cells was associated with the increase of apoptosis. In addition, the growth prevention of NPRL2‐silencing LNPER tumors in mice induced by EVS‐treatment was associated with the autophagy attenuation and apoptosis increase.ConclusionsNPRL2 may act as a pro‐growth factor in PCa. The high levels of NPRL2 expression in CRPC promote resistance to EVS by enhancing autophagy. NPRL2 may be a new therapeutic target for intervention of CRPC and a biomarker for predicting resistance to EVS in CRPC.
Longitudinal monitoring of environmental factors at Culicidae larval habitats in urban areas and their association with various mosquito species using an innovative strategy
Authors: Nebbak Amira , Willcox Alexandra C , Koumare Sekou , Berenger Jean‐Michel , Raoult Didier , Parola Philippe , Fontaine Albin , Briolant Sébastien , Almeras Lionel 
Published: September 2018

AbstractBACKGROUNDTo prevent the risk of mosquito‐borne disease outbreaks, larval source management remains the most sustainable and effective mosquito control strategy. The present study aimed to determine the influence of environmental characteristics of mosquito larval habitats in an urban area of Marseille, France. Fourteen sites containing water were monitored every 2 weeks from May to October 2015 for mosquito species occurrence and larval density, and environmental parameters were measured at each visit. Rapid and accurate species identification of mosquito larvae was performed using an innovative MALDI‐TOF MS method.RESULTSA total of 6753 larvae (L1–L4) and pupae were collected, of which 35.8% (n = 2418) were speciated using MALDI‐TOF MS. Correct identifications were obtained for 2259 specimens (93.4%). A total of five mosquito species were found, including Aedes (Ae.) albopictus, Culex (Cx.) p. pipiens, Cx. hortensis, Cx. impudicus, and Culiseta (Cs.) longiareolata. Larvae of the Culex genus were predominant in both density and distribution. Small, shaded pools of shallow water favored Ae. albopictus colonization, whereas the wide distribution of Cx. p. pipiens demonstrated that this species was weakly influenced by environmental changes.CONCLUSIONSThe present work confirms that MALDI‐TOF MS is a useful tool for mosquito speciation and suggests that understanding the environmental factors associated with the occurrence and density of mosquito species at the larval stage in Marseille may aid in the future implementation of mosquito control programs. © 2018 Society of Chemical Industry
Removal of oxoanions of MVI (MVI=Cr, Mo, W) metals by carbon nanostructures: Insights into mechanisms from DFT calculations
Authors: Hizhnyi Yuriy , Nedilko Sergii , Borysiuk Viktor , Shyichuk Andrii 
Published: September 2018

AbstractCarbon nanostructured materials have been recognized as perspective adsorbents for removal of toxic anions of hexavalent metals M(VI) from surrounding media. The article reveals the peculiarities of such removal mechanisms at a single‐molecule level. Adsorption of MVIO42− (MVI = Cr, Mo, W), Cr2O72−, and HCrO4− anions on the surface of pristine, B(N)‐doped, and functionalized by functional groups (COOH, COO−, OH, and NH3+) carbon nanotubes (CNT) and graphene is studied in the density functional theory electronic structure calculations carried out in vacuo and in aqua using polarizable continuum model. It is found that neither pristine, nor B or N‐doped CNTs can be efficient adsorbents of the anions in water. Functionalization of the CNT‐based materials with oxygen‐ or ammonia‐containing surface groups will allow creation of efficient adsorbents of Cr(VI) toxic anions at low pH levels of water solution. Whereas at high pH (> 6), only functionalization by ammonia‐containing groups is feasible for this task.
The tardy dance of molecular orbitals
Authors: Frank Irmgard , Kraus Peter 
Published: September 2018

AbstractMolecular orbitals are obtained readily from quantum chemical calculations. Their densities sum up to the total electronic cloud which determines structure and reactivity of every system consisting of atoms, that is, of any kind of matter. The present study shows the flexibility but also the tardiness of molecular orbitals in slow motion movies. With such movies it is easy to get familiar with orbitals and with their motion on the picometer and femtosecond scales, but there are phenomena which also surprise the expert. As an example, the photochemistry and photophysics of butadiene is investigated.