bluuebunny/crossref_metadata_2025_split huggingface dataset:
Runoff to boreal lakes linked to land cover, watershed morphology and permafrost thaw: a 9‐year isotope mass balance assessment
Authors: Gibson J. J. , Birks S. J. , Yi Y. , Vitt D. H. 
Published: March 2015

AbstractStable isotopes of oxygen and hydrogen were measured in water samples collected annually from a representative suite of 50 lakes in northeastern Alberta over a 9‐year period and are interpreted using a steady‐state isotope mass balance model to determine water yield and runoff ratios for the lake watersheds and residence time of the lakes. This isotopic perspective on hydrology of the region provides new insight into the role of land cover, watershed morphometry, climatic drivers and permafrost thaw on lakes. Bog cover, permafrost and presence of thaw features in bogs are found to be the dominant hydrologic drivers, although morphometric properties such as elevation, lake area and drainage basin area are also influential. In addition to quantifying the hydrologic fluxes, the analysis establishes contrasting conditions in more southerly lakes, located in the Stony Mountains and west of Fort McMurray, as compared with more northerly sites in the Birch Mountains, Caribou Mountains and northeast of Fort McMurray, mainly because of contributions from thawing permafrost at the northerly sites. Distinct hydrologic conditions are also noted for Shield systems north of Lake Athabasca where bogs and permafrost are absent. While permafrost thaw is not directly labelled by oxygen and hydrogen isotope composition, isotope mass balance calculations suggest that contributions of up to several hundred millimetres per year are occurring in 14 of the 50 lake watersheds under study. Several of these lakes have water yields in excess of precipitation in some years, and regional groups of lakes display significant correlations between water yield and percentage of bogs that have collapsed. Copyright © 2015 John Wiley & Sons, Ltd.
Modelling the effects of soil type and root distribution on shallow groundwater resources
Authors: Grimaldi Stefania , Orellana Felipe , Daly Edoardo 
Published: March 2015

AbstractVegetated, shallow groundwater environments typically have high environmental and economic value. A sound understanding of the complex interactions and feedbacks between surface vegetation and groundwater resources is crucial to managing and maintaining healthy ecosystems while responding to human needs. A vegetated shallow groundwater environment was modelled using the software HYDRUS 2D to investigate the effects of several combinations of soil type and root distributions on shallow groundwater resources. Three rainfall regimes coupled to both natural and anthropogenically affected groundwater conditions were used to investigate the effect that combinations of four soil types and five root distributions can have on (a) groundwater level drops, (b) groundwater depletion, (c) groundwater recharge and (d) water stress conditions. Vegetation with roots distributed across the whole unsaturated zone and vegetation with dimorphic root systems (i.e. roots having larger concentrations both near the surface and the capillary fringe) behaved differently from vegetation growing roots mainly near the saturated zone. Specifically, vegetation with roots in the unsaturated zone caused water‐table drops and groundwater depletions that were half the amount due to deep‐rooted vegetation. Vegetation with a large portion of roots near the soil surface benefited from rainfall and was less vulnerable to water‐table lowering; as such, the fraction of the total area of roots affected by water stress conditions could be 40% smaller than in the case with deep‐rooted vegetation. However, roots uniformly distributed in the unsaturated zone could halve groundwater recharge rates observed in bare soils. Our analysis provided insights that can enable the formulation of site‐ and purpose‐specific management plans to respond to both human and ecosystem water requirements. Copyright © 2015 John Wiley & Sons, Ltd.
Joining Hydroxyazobenzene and Mannose under Mitsunobu Conditions
Authors: Hain Julia , Chandrasekaran Vijayanand , Lindhorst Thisbe K. 
Published: March 2015

AbstractThe Mitsunobu reaction has been revisited to join hydroxyazobenzene and mannose derivatives to supply photoswitchable glycoconjugates. These are suited to modulating and controlling carbohydrate‐lectin interactions, as well as to switching bacterial adhesion to surfaces. Employing hydroxyazobenzene in a Mitsunobu protocol, free mannose led to a mixture of azobenzene pyranosides and furanosides. Protected reducing mannose derivatives can give good yields of azobenzene β‐D‐mannopyranoside, and unprotected alkyl α‐D‐mannosides can be converted to 6‐O‐azobenzene‐modified glycosides in a single step. Thus, valuable “sweet switches” can be obtained under Mitsunobu conditions, requiring a minimum (or no) protecting group chemistry.
Application of the Thioacid‐Azide Ligation (TAL) for the Preparation of Glycosylated and Fluorescently Labeled Amino Acids
Authors: Rohmer Katja , Mannuthodikayil Jamsad , Wittmann Valentin 
Published: March 2015

AbstractThe reaction of thiocarboxylic acids with azides (thioacid‐azide ligation, TAL) is a chemoselective transformation, leading to the formation of amide bonds. Especially in the case of electron‐deficient sulfonyl azides, the reaction occurs in excellent yields, within minutes at room temperature, in a broad range of solvents. In this article, the application of TAL for the synthesis of glycosylated and dansylated amino acids is reported. 2‐Azidosulfonylethyl glycosides were prepared from peracetylated monosaccharides and reacted with thioacid‐containing derivatives of aspartic acid and glutamic acid. Likewise, aromatic sulfonyl azides were employed. Ligation products were obtained in yields of up to 96 %. Different conditions for the generation of the thioacids were compared. Whereas reaction of succinimidyl esters with sodium hydrogen sulfide led to concomitant formation of diacyl disulfides, trityl thioesters turned out to be suitable precursors for the in situ preparation of thioacids by mild acidolysis.
ROS‐Induced Nuclear Translocation of Calpain‐2 Facilitates Cardiomyocyte Apoptosis in Tail‐Suspended Rats
Authors: Chang Hui , Sheng Juan‐Juan , Zhang Lin , Yue Zhi‐Jie , Jiao Bo , Li Jin‐Sheng , Yu Zhi‐Bin 
Published: March 2015

ABSTRACTIsoproterenol (ISO) induced nuclear translocation of calpain‐2 which further increased susceptibility of cardiomyocyte apoptosis in tail‐suspended rats. The underlying mechanisms remain elusive. In the present study, the results showed that ISO (10 nM) significantly elevated NADPH oxidases (NOXs) activity and NOXs‐derived ROS productions which induced nuclear translocation of calpain‐2 in cardiomyocytes of tail‐suspended rats. In contrast, the inhibition of NADPH oxidase or cleavage of ROS not only reduced ROS productions, but also resisted nuclear translocation of calpain‐2 and decreased ISO‐induced apoptosis of cardiomyocyte in tail‐suspended rats. ISO also increased the constitutive binding between calpain‐2 and Ca2+/calmodulin‐dependent protein kinase II δB (CaMK II δB) in nuclei, concomitant with the promotion of CaMK II δB degradation and subsequent down‐regulation of Bcl‐2 mRNA expression and the ratio of Bcl‐2 to Bax protein in tail‐suspended rat cardiomyocytes. These effects of ISO on cardiomyocytes were abolished by a calpain inhibitor PD150606. Inhibition of calpain significantly reduced ISO‐induced loss of the mitochondrial membrane potential, cytochrome c release into the cytoplasm, as well as the activation of caspase‐3 and caspase‐9 in mitochondrial apoptotic pathway. In summary, the above results suggest that ISO increased NOXs‐derived ROS which activated nuclear translocation of calpain‐2, subsequently nuclear calpain‐2 degraded CaMK II δB which reduced the ratio of Bcl‐2 to Bax, and finally the mitochondria apoptosis pathway was triggered in tail‐suspended rat cardiomyocytes. Therefore, calpain‐2 may represent a potentially therapeutic target for prevention of oxidative stress‐associated cardiomyocyte apoptosis. J. Cell. Biochem. 116: 2258–2269, 2015. © 2015 Wiley Periodicals, Inc.
Measurement of Leptin by RIA Versus MIA in a Population of Healthy Newborns
Authors: Treviño‐Garza Consuelo , Mancillas‐Adame Leonardo , Estrada‐Zúñiga Cynthia M. , Villarreal‐Pérez Jesús Z. , Villarreal‐Martinez Laura , De la O‐Cavazos Manuel E. 
Published: March 2015

BackgroundAssays based on multiplex immunoassay (MIA) technology have demonstrated advantages over enzyme‐linked immunosorbent assay (ELISA) and radioimmunoassay (RIA). Its acceptance depends on how well it performs in comparison to older techniques. The aim is to compare the results of leptin using RIA versus MIA.MethodsWe analyzed 81 samples of umbilical cord blood of healthy term newborns by RIA and MIA.ResultsThe concordance correlation coefficient was 0.158 (95% CI 0.10–0.21). Pearson's correlation coefficient was 0.6651 (95% CI 0.52–0.77; P < 0.0001). In the Bland–Altman plot, concordance is acceptable because most of the measurements are within a mean of ±1.96 SD.ConclusionsAs shown by the Bland–Altman plot, there is concordance by both methods, but with a weak correlation.
Peak loading during walking is not associated with fracture migration following tibial plateau fracture: A preliminary case series
Authors: Thewlis Dominic , Callary Stuart A. , Fraysse Francois , Solomon Lucian B. 
Published: March 2015

ABSTRACTTibial plateau fractures are common, but little evidence exists for their postoperative management, especially when recommending if patients should weight bear at all, partially, or as tolerated. In this study, we describe the loads passing through the fracture construct and the associated fracture migration over the first year following surgery. Nine patients were treated with open reduction and internal fixation and instructed to weight bear as tolerated. Fracture loading and migration were assessed at 2, 12, 26, and 52 weeks postoperative. Fracture loading was calculated as the knee joint reaction force (peak, average, the angle of the force vector, and the point of force application) using gait analysis and an inverse dynamics musculoskeletal model. Fracture migration was assessed using radiostereometric analysis. The fractures were progressively loaded during the rehabilitation phase. The point of application of the load shifted from neutral to medial by week 26 for all patients. Migration during the first postoperative year was within current clinical acceptable limits. The peak load during walking at each time point was not associated with fracture fragment migration and does not appear to exceed the elastic limit of the fracture construct. © 2015 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 33:1398–1406, 2015.
Effect of component mal‐rotation on knee loading in total knee arthroplasty using multi‐body dynamics modeling under a simulated walking gait
Authors: Chen Zhenxian , Wang Ling , Liu Yaxiong , He Jiankang , Lian Qin , Li Dichen , Jin Zhongmin 
Published: March 2015

ABSTRACTMal‐rotation of the components in total knee arthorplasty (TKA) is a major cause of postoperative complications, with an increased propensity for implant loosening or wear leading to revision. A musculoskeletal multi‐body dynamics model was used to perform a parametric study of the effects of the rotational mal‐alignments in TKA on the knee loading under a simulated walking gait. The knee contact forces were found to be more sensitive to variations in the varus–valgus rotation of both the tibial and the femoral components and the internal–external rotation of the femoral component in TKA. The varus–valgus mal‐rotation of the tibial or femoral component and the internal–external mal‐rotation of the femoral component with a 5° variation were found to affect the peak medial contact force by 17.8–53.1%, the peak lateral contact force by 35.0–88.4% and the peak total contact force by 5.2–18.7%. Our findings support the clinical observations that a greater than 3° internal mal‐rotation of the femoral component may lead to unsatisfactory pain levels and a greater than 3° varus mal‐rotation of the tibial component may lead to medial bone collapse. These findings determined the quantitative effects of the mal‐rotation of the components in TKA on the contact load. The effect of such mal‐rotation of the components of TKA on the kinematics would be further addressed in future studies. © 2015 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 33:1287–1296, 2015.
Well‐Controlled Synthesis of Poly (phenylene sulfide) (PPS) Starting from Cyclic Oligomers
Authors: Horiuchi Syunsuke , Yamamoto Daisuke , Kaiho Shu , Yamashita Kohei , Yokoe Makito , Osato Keiko , Yamauchi Koji 
Published: March 2015

SummaryThe mixture of cyclic PPS oligomers (c‐PPS) with more than 99% of purity, less than 15 ppm of metal content and more than 4 of repeating units was prepared by the nucleophilic substitution reaction between dichlorobenzene (DCB) and sodium sulfide (Na2S) in relatively dilute solution. Melt polymerization of the c‐PPS in the absence of initiator at high temperature resulted in P(c‐PPS) having high molecular weight, relatively narrow molecular weight distribution and extremely low weight loss at high temperature. Results from MALDI‐TOF‐MS, GPC and in‐situ ESR analysis of the polymerization intermediates suggested that the polymerization of c‐PPS proceeded by a sulfide exchanging polymerization. In addition, the sulfide exchanging polymerization of c‐PPS in the presence of bis(4‐substituted phenyl) sulfides (BPS‐X) such as bis(4‐aminopheny) sulfide (BPS‐NH2), bis(4‐carboxyphenyl) sulfide (BPS‐COOH), and bis(4‐chlorophenyl) sulfide (BPS‐Cl) produced end‐group modified and ring‐opened P(c‐PPS)s. Comparison of polymerization rate in the presence of BPS‐X suggested that the BPS‐X acted as both initiator and chain transfer agent, and the sulfide exchanging polymerization was accelerated by the addition of BPS‐NH2 and BPS‐COOH due to the activation of sulfide linkage through the substitution effect.
Anionic Polymerization of Reactive 3‐Chloropropyl Isocyanate
Authors: Chae Chang‐Geun , Shah Priyank N. , Min Joonkeun , Yu Yong‐Guen , Lee Jae‐Suk 
Published: March 2015

SummaryFor the synthesis of a new functional polyisocyanate, the anionic polymerization of 3‐chloropropyl isocyanate (3CPIC) was carried out using several initiator systems in THF at −98 °C. When a sodium benzanilide (Na‐BA) cluster was used as an aggregated initiator, the initiation efficiency and polymer yield were low due to too fast propagation and cyclic trimerization compared to the initiation. A more reactive oligo(n‐hexyl isocyanate)sodium/Na‐BA cluster improved the initiation efficiency and polymer yield, but trimerization still occurred. A nearly quantitative yield was achieved by oligo(2‐vinylpyridinyl)potassium in the presence of a large excess of sodium tetraphenylborate (NaBPh4). In this case, highly dissociating and bulky NaBPh4 reduced the propagation rate and protected the propagating chain end from trimerization through steric hindrance. This advantage of NaBPh4 was cancelled by the decreased initiation efficiency. All polymerization trials resulted in uncontrolled molecular weight properties. The chloropropyl side groups of the obtained P3CPIC reacted with polystyryllithium to generate poly(3‐chloropropyl isocyanate)‐graft‐polystyrene (P3CPIC‐g‐PS) through the grafting‐onto method.
In Silico Estimation of Chemical Carcinogenicity with Binary and Ternary Classification Methods
Authors: Li Xiao , Du Zheng , Wang Jie , Wu Zengrui , Li Weihua , Liu Guixia , Shen Xu , Tang Yun 
Published: March 2015

AbstractCarcinogenicity is one of the most concerned properties of chemicals to human health, thus it is important to identify chemical carcinogenicity as early as possible. In this study, 829 diverse compounds with rat carcinogenicity were collected from Carcinogenic Potency Database (CPDB). Using six types of fingerprints to represent the molecules, 30 binary and ternary classification models were generated to predict chemical carcinogenicity by five machine learning methods. The models were evaluated by an external validation set containing 87 chemicals from ISSCAN database. The best binary model was developed by MACCS keys and kNN algorithm with predictive accuracy at 83.91 %, while the best ternary model was also generated by MACCS keys and kNN algorithm with overall accuracy at 80.46 %. Furthermore, the best binary and ternary classification models were used to estimate carcinogenicity of tobacco smoke components containing 2251 compounds. 981 ones were predicted as carcinogens by binary classification model, while 110 compounds were predicted as strong carcinogens and 807 ones as weak carcinogens by ternary classification model. The results indicated that our models would be helpful for prediction of chemical carcinogenicity.
A computational framework for the simulation of high‐speed multi‐material fluid–structure interaction problems with dynamic fracture
Authors: Wang K. G. , Lea P. , Farhat C. 
Published: March 2015

SummaryA robust computational framework for the solution of fluid–structure interaction problems characterized by compressible flows and highly nonlinear structures undergoing pressure‐induced dynamic fracture is presented. This framework is based on the finite volume method with exact Riemann solvers for the solution of multi‐material problems. It couples a Eulerian, finite volume‐based computational approach for solving flow problems with a Lagrangian, finite element‐based computational approach for solving structural dynamics and solid mechanics problems. Most importantly, it enforces the governing fluid–structure transmission conditions by solving local, one‐dimensional, fluid–structure Riemann problems at evolving structural interfaces, which are embedded in the fluid mesh. A generic, comprehensive, and yet effective approach for representing a fractured fluid–structure interface is also presented. This approach, which is applicable to several finite element‐based fracture methods including inter‐element fracture and remeshing techniques, is applied here to incorporate in the proposed framework two different and popular approaches for computational fracture in a seamless manner: the extended FEM and the element deletion method. Finally, the proposed embedded boundary computational framework for the solution of highly nonlinear fluid–structure interaction problems with dynamic fracture is demonstrated for one academic and three realistic applications characterized by detonations, shocks, large pressure, and density jumps across material interfaces, dynamic fracture, flow seepage through narrow cracks, and structural fragmentation. Correlations with experimental results, when available, are also reported and discussed. For all four considered applications, the relative merits of the extended FEM and element deletion method for computational fracture are also contrasted and discussed. Copyright © 2015 John Wiley & Sons, Ltd.
A contact detection algorithm for multi‐sphere particles by means of two‐level‐grid‐searching in DEM simulations
Authors: Fang Z. Q. , Hu G. M. , Du J. , Fan Z. , Liu J. 
Published: March 2015

SummaryIn discrete element method simulations, multi‐sphere particle is extensively employed for modeling the geometry shape of non‐spherical particle. A contact detection algorithm for multi‐sphere particles has been developed through two‐level‐grid‐searching. In the first‐level‐grid‐searching, each multi‐sphere particle is represented by a bounding sphere, and global space is partitioned into identical square or cubic cells of size D, the diameter of the greatest bounding sphere. The bounding spheres are mapped into the cells in global space. The candidate particles can be picked out by searching the bounding spheres in the neighbor cells of the bounding sphere for the target particle. In the second‐level‐grid‐searching, a square or cubic local space of size (D + d) is partitioned into identical cells of size d, the diameter of the greatest element sphere. If two bounding spheres of two multi‐sphere particles are overlapped, the contacts occurring between the element spheres in the target multi‐sphere particle and in the candidate multi‐sphere particle are checked. Theoretical analysis and numerical tests on the memory requirement and contact detection time of this algorithm have been performed to verify the efficiency of this algorithm. The results showed that this algorithm can effectively deal with the contact problem for multi‐sphere particles. Copyright © 2015 John Wiley & Sons, Ltd.
Time‐resolved integrated digital image correlation
Authors: Neggers J. , Hoefnagels J. P. M. , Geers M. G. D. , Hild F. , Roux S. 
Published: March 2015

SummaryThis paper discusses a method that provides the direct identification of constitutive model parameters by intimately integrating the finite element method (FEM) with digital image correlation (DIC), namely, directly connecting the experimentally obtained images for all time increments to the unknown material parameters. The problem is formulated as a single minimization problem that incorporates all the experimental data. It allows for precise specification of the unknowns, which can be, but are not limited to, the unknown material properties. The tight integration between FEM and DIC enables for identification while providing necessary regularization of the DIC procedure, making the method robust and noise insensitive. Through this approach, the versatility of the FE method is extended to the experimental realm, enhancing the analyses of existing experiments and opening new experimental opportunities. Copyright © 2015 John Wiley & Sons, Ltd.
Adaptive training of local reduced bases for unsteady incompressible Navier–Stokes flows
Authors: Wu Yuqi , Hetmaniuk Ulrich 
Published: March 2015

SummaryThis report presents a numerical study of reduced‐order representations for simulating incompressible Navier–Stokes flows over a range of physical parameters. The reduced‐order representations combine ideas of approximation for nonlinear terms, of local bases, and of least‐squares residual minimization. To construct the local bases, temporal snapshots for different physical configurations are collected automatically until an error indicator is reduced below a user‐specified tolerance. An adaptive time‐integration scheme is also employed to accelerate the generation of snapshots as well as the simulations with the reduced‐order representations. The accuracy and efficiency of the different representations is compared with examples with parameter sweeps. Copyright © 2015 John Wiley & Sons, Ltd.