bluuebunny/crossref_metadata_2025_split huggingface dataset:
A First Principles‐Based Microkinetic Model for the Conversion of Fructose to 5‐Hydroxymethylfurfural
Authors: Nikbin Nima , Caratzoulas Stavros , Vlachos Dionisios G. 
Published: February 2012

AbstractWe have tested and discussed the accuracy of hybrid quantum mechanics/molecular mechanics molecular dynamics free energy calculations for the investigation of the mechanism of dehydration of biomass‐derived carbohydrates in solution. In this respect and taking into account earlier calculations of this type, we have developed a microkinetic model for the dehydration of fructose to 5‐hydroxymethylfurfural (HMF) in acidic water and embedded it in a reaction network that includes fructose and HMF degradation reactions. Sensitivity analysis of the kinetic model has shown the rate‐limiting step of the reaction network under consideration to be an intramolecular hydride transfer that takes place right after the first water removal from fructose. We predict the formation of two stable intermediates, one of which is structurally similar to the (4R,5R)‐4‐hydroxy‐5‐hydroxymethyl‐4,5‐dihydrofuran‐2‐carbaldehyde intermediate identified by NMR studies in pure DMSO solution. We find remarkable agreement between calculated and experimental concentration profiles over a wide range of temperatures and over the entire range of timescales considered in the kinetic study of Asghari and Yoshida. We demonstrate that the microkinetic model cannot capture the correct temperature dependence of the rates unless one uses Marcus theory rate constants for those elementary steps of the mechanism that involve hydride transfer. The computed apparent activation energy and Arrhenius frequency factor for fructose conversion to HMF are also found to be in excellent agreement with those obtained from experiments.
Production and Properties of Highly Concentrated CNT Dispersions
Authors: Eiden Stefanie , Duff Daniel , Stein Sigrun , Wetzold Nora 
Published: February 2012

AbstractVerfahren zur Herstellung hochkonzentrierter Carbon Nanotube (CNT)‐Dispersion wurden evaluiert und entwickelt, wobei der Einfluss der Dispergierhilfsmittel variiert wurde. Als Dispergierhilfsmittel zeigten besonders Polyvinylpyrrolidon, Ligninsulfonsäure und Polystyrolsulfonsäure sehr gute Dispergierwirkung. Die Leitfähigkeit sowie auch die Viskosität werden sehr stark von den Dispergierhilfsmitteln beeinflusst. Die Dispersionen können durch Formulierhilfsmittel zu Siebdruck‐ und Inkjet‐Tinten formuliert werden und zeigen in der Anwendung eine sehr gute Performance.
Dispersing Behavior of Non‐Modified and Functionalized Carbon Nanotubes
Authors: Dresel Alexander , Teipel Ulrich 
Published: February 2012

AbstractAnwendungen von Carbon Nanotubes erfordern häufig deren Dispergierung in anorganischen oder organischen Lösemitteln. Die Funktionalisierung ist eine chemische Methode mit der Carbon Nanotubes durch die kovalente Bindung funktioneller Gruppen an der Partikeloberfläche modifiziert werden können, um die Integration der Partikel in Matrizen zur Herstellung neuartiger Kompositmaterialien zu verbessern. In dieser Arbeit werden Untersuchungen der Dispergierbarkeit verschiedener funktionalisierter im Vergleich zu nicht‐modifizierten Carbon Nanotubes vorgestellt.
Fabrication of Optimized Nanocomposites Employing Chemically Modified Nanoparticles
Authors: Cheema Tarik Ali , Garnweitner Georg 
Published: February 2012

AbstractDie Herstellung von transparenten Nanokompositen mit verbesserten mechanischen Eigenschaften durch den Einsatz hoch stabiler ZrO2‐Nanopartikeldispersionen wird vorgestellt. Die Dispersionen wurden mittels chemischer Stabilisierung durch eine einfache Rührreaktion im Anschluss an die Nanopartikelsynthese erhalten. Die Nanokomposite zeigen bei einem ZrO2‐Gehalt von nur 2 Gew.‐% eine deutliche Erhöhung der Zugfestigkeit von bis zu 11 % und eine Erhöhung des E‐Moduls um bis zu 11 %, wobei eine starke Abhängigkeit der Eigenschaften von der Einbettungsmethode festzustellen ist.
Application of Nickel Complexes Modified by Tridentate O,N,O′‐Ligands as Precatalysts in Nickel‐Catalyzed C(sp2)–C(sp3) Bond Formations
Authors: Someya Chika I. , Inoue Shigeyoshi , Krackl Sebastian , Irran Elisabeth , Enthaler Stephan 
Published: February 2012

Abstract1‐Acetyl‐ [1a; 3,5‐CF3, 1‐C(=O)CH3] and 1‐benzoyl‐5‐hydroxypyrazolines [1b; 3,5‐CF3, 1‐C(=O)C6H5] have been synthesized and treated with Ni(OAc)2·4H2O in the presence of an excess of base [NH3 or 4‐(dimethylamino)pyridine (DMAP)] to form the nickel complexes 4a–c. These complexes have been characterized by various techniques, which indicate a tridentate coordination mode of the ligands. X‐ray crystallography determined an O,N,O′‐coordination of the ligands, in which the ligand is planar, the oxygen donors are trans to each other, and the nitrogen donor is in a cis position. The other coordination sites on the nickel centre are occupied by the added base molecules (NH3 or DMAP). The number of NH3 or DMAP ligands depends on the nature of the base; in the case of ammonia, one molecule is coordinated to the nickel centre to form a diamagnetic square‐planar complex, whereas with DMAP, an octahedral paramagnetic complex with three additional DMAP ligands was observed. Initial catalytic experiments have been performed by applying the complexes in the nickel‐catalyzed C(sp2)–C(sp3) cross‐coupling of aryl halides with benzylzinc bromides or dialkylzinc reagents; excellent yields and selectivities have been achieved.
Autonomous Motivation: A Predictor of Treatment Outcome in Bulimia‐Spectrum Eating Disorders
Authors: Mansour Sandra , Bruce Kenneth R. , Steiger Howard , Zuroff David C. , Horowitz Sarah , Anestin Annelie S. , Sycz Lindsay 
Published: February 2012

AbstractIndividuals with eating disorders are said to be highly ambivalent towards change and thus have difficulty maintaining a commitment to, and motivation for, treatment. Self‐Determination Theory postulates that autonomous motivation for therapy exists when individuals view their participation as freely chosen.ObjectiveThe present study was designed to ascertain whether or not autonomous motivation was associated with treatment response in individuals with bulimia‐spectrum eating disorders (BSED).MethodOne hundred and fifty‐five women with DSM‐IV‐TR BSED participated in multimodal group therapy and completed measures to assess motivation, eating and comorbid symptoms.ResultsHierarchical multiple regression analyses demonstrated that higher levels of autonomous motivation at pretreatment predicted lower post‐treatment scores on measures of eating preoccupations (shape, weight and eating concerns), binge eating, anxiety/depression, relationship to self and others and impulsivity.DiscussionThese results indicate that autonomous motivation may be an important predictor of outcome following treatment for BSED. Copyright © 2012 John Wiley & Sons, Ltd and Eating Disorders Association.
Feasibility study of exploring a T1‐weighted dynamic contrast‐enhanced MR approach for brain perfusion imaging
Authors: Zhang Yudong , Wang Jing , Wang Xiaoying , Zhang Jue , Fang Jing , Jiang Xuexiang 
Published: February 2012

AbstractPurpose:To investigate the feasibility of T1‐weighted dynamic contrast‐enhanced (DCE) MRI for the measurement of brain perfusion.Materials and Methods:Dynamic imaging was performed on a 3.0 Tesla (T) MR scanner by using a rapid spoiled‐GRE protocol. T1 measurement with driven equilibrium single pulse observation of T1 (DESPOT1) was used to convert the MR signal to tracer concentration. Cerebral perfusion maps were obtained by using an improved gamma‐variate model in 10 subjects and compared with those with arterial spin label (ASL) approach.Results:The cerebral blood volume (CBV) values were calculated as 4.74 ± 1.09 and 2.29 ± 0.58 mL/100 g in gray matter (GM) and whiter matter (WM), respectively. Mean transit time (MTT) values were 6.15 ± 0.59 s in GM and 6.96 ± 0.79 s in WM. The DCE values for GM/WM cerebral blood flow (CBF) were measured as 53.41 ± 9.23 / 25.78 ± 8.91 mL/100 g/min, versus ASL values of 49.05 ± 10.81 / 23.00 ± 5.89 mL/100 g/min for GW/WM. Bland‐Altman plot revealed a small difference of CBF between two approaches (mean bias = 3.83 mL/100 g/min, SD = 11.29). There were 6 pairs of samples (5%, 6/120) beyond the 95% limits of agreement. The correlation plots showed that the slop of Y (CBF_DCE) versus X intercept (CBF_ASL) is 0.95 with the intercept of 4.53 mL/100 g/min (r = 0.74; P < 0.05).Conclusion:It is feasible to evaluate the cerebral perfusion by using T1‐weighted DCE‐MRI with the improved kinetic model. J. Magn. Reson. Imaging 2012;35:1322–1331. © 2012 Wiley Periodicals, Inc.
Syntactic Microvariation
Authors: Brandner Ellen 
Published: February 2012

Abstract‘Syntactic microvariation’ and ‘microcomparative syntax’ are the terms for a fairly new research approach that applies the theoretical concepts and techniques of modern generative theory to dialectal and other small‐scale variational data. Traditional studies in dialectology aim at a detailed and fine‐grained description of language variants; the ultimate goal being a proper classification of the dialects, their exact areal distribution as well as their historical/diachronic development. For formal generative theory on the other hand, the foremost goal is to model the human language faculty with Universal Grammar as a theory about possible human languages (and how they can be acquired). Microcomparative syntax tries to reconcile these two research traditions by applying the formal theoretical concepts of generative grammar to those ‘minor’, ‘peripheral’, and sometimes kind of ‘squishy’ differences between closely related language variants as they are typically found in dialectal data. Research in microvariation tries to offer new concepts that can account for the range and (limits) of inter‐ and intra‐speaker variation in a principled way while at the same time testing existing formal theories against these microvariational data and thus contributing to the theory of language variation. A profound understanding of microvariation will also open a way to a deeper understanding of the mechanisms of language change, given that language change necessarily preconditions variability in the data.
Viability of Human Mesenchymal Stem Cells Seeded on Crosslinked Entropy‐Elastic Gelatin‐Based Hydrogels
Authors: Pierce Benjamin F. , Pittermann Erik , Ma Nan , Gebauer Tim , Neffe Axel T. , Hölscher Magdalena , Jung Friedrich , Lendlein Andreas 
Published: February 2012

AbstractBiomimetic polymer network systems with tailorable properties based on biopolymers represent a class of degradable hydrogels that provides sequences for protein adsorption and cell adhesion. Such materials show potential for in vitro MSC proliferation as well as in vivo applications and were obtained by crosslinking different concentrations of gelatin using varying amounts of ethyl lysine diisocyanate in the presence of a surfactant in pH 7.4 PBS solution. Material extracts, which were tested for cytotoxic effects using L929 mouse fibroblasts, were non‐toxic. The hydrogels were seeded with human bone marrow‐derived MSCs and supported viable MSCs for the incubation time of 9 d. Preadsorption of fibronectin on materials improved this biofunctionality.magnified image
A Microfluidic Approach to Encapsulate Living Cells in Uniform Alginate Hydrogel Microparticles
Authors: Martinez Carlos J. , Kim Jin Woong , Ye Congwang , Ortiz Idelise , Rowat Amy C. , Marquez Manuel , Weitz David 
Published: February 2012

AbstractA microfluidic technique is described to encapsulate living cells in alginate hydrogel microparticles generated from monodisperse double‐emulsion templates. A microcapillary device is used to fabricate double emulsion templates composed of an alginate drop surrounded by a mineral oil shell. Hydrogel formation begins when the alginate drop separates from the mineral oil shell and comes into contact with Ca2+ ions in the continuous phase. Alginate hydrogel microparticles with diameters ranging from 60 to 230 µm are obtained. 65% of the cells encapsulated in the alginate microparticles were viable after one week. The technique provides a useful means to encapsulate the living cells in monodisperse hydrogel microparticles.magnified image
The results of treatment of children with metastatic Wilms tumours (WT) in an African setting: Do liver metastases have a negative impact on survival?
Authors: Aronson Daniel C. , Maharaj Ashwini , Sheik‐Gafoor Mohamed H. , Hadley G.P. 
Published: February 2012

AbstractBackgroundFrom Africa, where socio‐economic circumstances differ from the developed world, there are no data regarding the influence of liver metastases on survival of children with Wilms tumour.ProcedureOne hundred fifty new patients with WT were seen between 2002 and 2010, 45 (30%) had metastases at diagnosis. Seven patients had bilateral disease with additional visceral metastases. Nine patients who developed liver metastases during treatment were excluded. The site of metastases and the results of pretreatment biopsies were retrieved. Neo‐adjuvant chemotherapy was combined with nutritional resuscitation, and aggressive supportive care. Post‐operative treatment was determined by stage and histology.ResultsLiver metastases were present in 19 (42%) patients but were the sole metastatic site in only 4 (9%). Overall survival at 5 years was 58.5%. Event Free Survival was 54%. Thirty‐three (73%) had favourable histology, nine unfavourable and undetermined in three. No influence of histology on outcome was evident. Three patients had resection of persistent liver metastases. The pattern of metastatic disease had no influence on outcome. Despite aggressive supportive care two patients (4%) died within a week of presentation. Two patients died of chemotoxicity and two of complications following biopsy. Eight patients (17%) were lost to follow‐up of whom five were on palliative treatment only.ConclusionsIn Africa liver metastases do not appear to worsen the prognosis of children with Stage IV WT. Despite the poor socio‐economic circumstances survival is comparable to other countries. Pediatr Blood Cancer 2012;59:391–394. © 2012 Wiley Periodicals, Inc.
Agreement between patients' self‐report and physicians' prescriptions on nonsteroidal anti‐inflammatory drugs and other drugs used in musculoskeletal disorders: the international Pharmacoepidemiologic General Research eXtension database.
Authors: Grimaldi‐Bensouda Lamiae , Rossignol Michel , Aubrun Elodie , Benichou Jacques , Abenhaim Lucien ,   the PGRx Study Group
Published: February 2012

ABSTRACTPurposeThe use of prescription records for the assessment of exposure to nonsteroidal anti‐inflammatory drugs (NSAIDs) does not capture over‐the‐counter drug use. This study compared patients' self‐reported use to physician's prescriptions for NSAIDs and other drugs used to treat musculoskeletal disorders (MSDs).MethodsThe international Pharmacoepidemiologic General Research eXtension database includes a network of general practitioners recruiting patients without reference to diagnoses or prescriptions. Data on all drug use across France within the 2 years preceding the date of inclusion (index date) were obtained from both patients' self‐reports (PSRs) and physicians' prescription reports (PPRs). Patients' reports were obtained using a structured telephone interview combined with an interview guide containing a list of drugs commonly used. Comparisons were made on exposure to four categories of MSD drugs and three time windows up to 24 months before the index date.ResultsAgreement between physician and patient reports was assessed on 4152 patient‐physician pairs. Bias‐ and prevalence‐adjusted kappa values showed fair agreement for nonaspirin NSAIDs, moderate to fair for nonnarcotic analgesics, high for osteoarthritis and moderate to substantial for muscle relaxants. Over‐the‐counter drug use was associated with greater disagreement (OR = 2.21, 95%CI = 1.05–1.38). Age was not associated with disagreement.ConclusionDifferences between PSR and PPR in estimating the prevalence of MSD drug use varied by the type of drug and the elapsed time from the index date. The patient‐assisted interview method used in this study showed better agreement with PPR compared with standard interviews, especially for long time windows and patients older than 65 years. Copyright © 2012 John Wiley & Sons, Ltd.
Reprogramming of prostate cancer‐associated stromal cells to embryonic stem‐like
Authors: Vêncio Eneida F. , Nelson Angelique M. , Cavanaugh Christopher , Ware Carol B. , Milller Daniel G. , Garcia Julio C.O. , Vêncio Ricardo Z.N. , Loprieno Michelle A. , Liu Alvin Y. 
Published: February 2012

AbstractBACKGROUNDCD90+ prostate cancer‐associated (CP) stromal cells represent a diseased cell type found only in tumor tissue. They differ from their normal counterpart in gene expression and inductive signaling. Genetic reprogramming by induced pluripotent stem (iPS) cell technology can effectively change adult cells into stem‐like cells through wholesale alteration of the gene expression program. This technology might be used to ‘erase’ the abnormal gene expression of diseased cells. The resultant iPS cells would no longer express the disease phenotype, and behave like stem cells.METHODSCP stromal cells, isolated from tumor tissue of a surgically resected prostate by anti‐CD90‐mediated sorting and cultured in vitro, were transfected with in vitro packaged lentiviral expression vectors containing stem cell transcription factor genes POU5F1, LIN28, NANOG, and SOX2.RESULTSAlkaline phosphatase‐positive iPS cells were obtained in about 3 weeks post‐transfection at a frequency of 10−4. Their colony morphology was indistinguishable from that of human embryonic stem (ES) cells. Transcriptome analysis showed a virtually complete match in gene expression between the iPS and ES cells.CONCLUSIONSGenes of CP stromal cells could be fully inactivated by genetic reprogramming. As a consequence, the disease phenotype was ‘cured’. Prostate 72:1453–1463, 2012. © 2012 Wiley Periodicals, Inc.
Regulation of cell proliferation through a KIT‐mediated mechanism in benign prostatic hyperplasia
Authors: Imura Makoto , Kojima Yoshiyuki , Kubota Yasue , Hamakawa Takashi , Yasui Takahiro , Sasaki Shoichi , Hayashi Yutaro , Kohri Kenjiro 
Published: February 2012

AbstractBACKGROUNDWe investigated the role of the KIT‐mediated mechanism in benign prostatic hyperplasia (BPH), and discuss the pathophysiology of BPH and a candidate target of BPH medical therapy.METHODSWe performed RT‐PCR, Western blotting, and immunohistochemistry to examine the expression of KIT in the prostate using a human prostate stromal cell line (PrSC) and human prostate. To investigate the pathophysiological function of KIT, the effects of KIT ligand, stem cell factor (SCF), and imatinib mesylate on cell proliferation were investigated using PrSC. Additionally, we compared the expression level and distribution of KIT in normal prostate and BPH of humans to clarify the contribution of KIT to the pathogenesis of BPH.RESULTSKIT was expressed in PrSC and human prostate, indicating that these samples are suitable for examining the function of KIT. Immunohistochemical analysis demonstrated that KIT was localized in interstitial cells (ICs) of the stromal component in human prostate. Administration of imatinib mesylate dose‐dependently inhibited cell proliferation of PrSC with downregulation of JAK2 and STAT1, which are the main pathways downstream of SCF/KIT signal. SCF promoted cell proliferation of PrSC with upregulation of JAK2 and STAT1. KIT expression and the number of KIT‐positive ICs in BPH were found to be significantly larger than in normal prostate.CONCLUSIONSThis is the first report to suggest that KIT regulates cell proliferation in the prostate and plays a significant role in the pathophysiology of BPH. Our study may lead to a greater understanding of the mechanism of BPH and provide a therapeutic target. Prostate 72:1506–1513, 2012. © 2012 Wiley Periodicals, Inc.
QR‐SCMEH‐MO calculations on the complex [Pt (SnCl3)5]3−: Electronic structure, UV–visible spectrum, magnetic properties, and bond energy
Authors: Boudreaux Edward A. 
Published: February 2012

AbstractA molecular orbital study via the QR‐SCMEH‐MO (quasi‐relativistic self consistent modified extended Hűckel molecular orbital) method has been carried out on the unusual Pt 5‐ coordinated complex Pt (SnCl3). The computed UV–Visible spectral data and NMR parameters are found to be in good agreement with the reported experimental values. In addition, the magnetic susceptibility and PtSn bond energy have been calculated, although there are no reported experimental data with which to compare these results. PtSn bond energies of other Pt‐SnX3 (X = Cl, Br) systems and are compared with proposed bond energy trends based on NMR and observed bond distances. © 2012 Wiley Periodicals, Inc.
Interfacial dipole and band bending in model pentacene/C60 heterojunctions
Authors: Idé Julien , Mothy Sébastien , Savoyant Adrien , Fritsch Alain , Aurel Philippe , Méreau Raphaël , Ducasse Laurent , Cornil Jérôme , Beljonne David , Castet Frédéric 
Published: February 2012

AbstractQuantum‐chemical calculations are performed at the semiempirical Valence‐Bond/Hartree–Fock level on model 1D aggregates to assess the electronic structure at pentacene/C60 heterojunctions. We show that the asymmetry of the electrostatic potential at the interface profoundly impacts the energy landscape explored by the charges, as they move away from the interface. Depending on the orientation of the pentacene molecules with respect to the interface, electrostatic effects may favor either the charge recombination or separation process. © 2012 Wiley Periodicals, Inc.
Application of Oxidized Cornstarch as a Nonphosphoric Detergent Builder
Authors: Sheng Ye , Xu Xuechun , Jiang Wenyong , Song Yanhua , Gan Shucai , Zou Haifeng 
Published: February 2012

AbstractOxidized cornstarch, which is only composed of carbon, hydrogen and oxygen elements, was used as a builder in detergent formulations to reduce the hardness of water. Therefore, the calcium binding capacity of these oxidized cornstarch samples was tested and the relative detersive efficiency of the self‐made detergent with oxidized cornstarch builder was also evaluated. The results show that higher Ca2+ binding capacities 104.5 mg/g can be obtained when the synthesis is carried out at 100 °C for 3 h in conjunction with the addition of 21 g NaOH. The detersive efficiency can reach 1.28 which is equivalent to the other detergent powders. In addition, the biodegradability of the oxidized cornstarch was judged as being adequate by the China National Center for Quality Supervision and Test of Plastic Products. Compared with the traditional detergent builders, the oxidized cornstarch is water‐soluble, environmentally friendly, and cheap, with an equivalent performance to traditional detergent builders.
Large eddy simulation of a pulsed jet in cross-flow
Authors: Coussement Axel , Gicquel O. , Degrez G. 
Published: February 2012

AbstractThis study quantifies the mixing that results from a pulsed jet in cross-flow in the near jet region. By large eddy simulation computations, it also helps to understand the physical phenomena involved in the formation of the pulsed jet in cross-flow. The boundary conditions of the jet inlet are implemented via a Navier–Stokes characteristic boundary condition coupled with a Fourier series development. The signals used to pulse the jet inlet are a square or a sine wave. A new way of characterizing the mixing is introduced with the goal of easily interpreting and quantifying the complicated mixing process involved in a pulsed jet in cross-flow flow fields. Different flow configurations, pulsed and non-pulsed, are computed and compared, keeping the root mean square value of the signal constant. This comparison not only allows the characterization of the mixing but also illustrates some of the properties of the mixing characterization.