bluuebunny/crossref_metadata_2025_split huggingface dataset:
Fe‐Containing Zeolites for NH3‐SCR of NOx: Effect of Structure, Synthesis Procedure, and Chemical Composition on Catalytic Performance and Stability
Authors: Martín Nuria , Vennestrøm Peter N. R. , Thøgersen Joakim R. , Moliner Manuel , Corma Avelino 
Published: July 2017

AbstractThe direct preparation of different iron‐containing Beta and CHA zeolites has been attempted under diverse synthesis conditions, including in alkaline and fluoride media, to evaluate the influence of their physicochemical properties on the selective catalytic reduction (SCR) of NOx using NH3 as reductant. Of the different Fe‐Beta zeolites, the sample prepared in the absence of alkali cations with a Si/Al ratio of around 13 showed high NO conversion values (>90 %). However, this catalyst suffered from severe deactivation when aged at high temperatures in the presence of steam. The preparation of more hydrophobic Fe‐Beta zeolites did not improve the resistance of the catalyst against steam. In contrast, Fe‐CHA zeolites prepared by a one‐pot method under alkaline conditions with a Si/Al ratio of around 13 by using N,N,N‐trimethyladamantylammonium as template not only showed excellent catalytic activity but also high hydrothermal stability, especially when sodium cations were selectively removed. Moreover, the Fe‐CHA material synthesized by using the less expensive tetraethylammonium template also resulted in an active and hydrothermally stable catalyst.
Structural Features of Europium(II)‐Containing Cryptates That Influence Relaxivity
Authors: Lenora Chamika U. , Carniato Fabio , Shen Yimin , Latif Zahid , Haacke E. Mark , Martin Philip D. , Botta Mauro , Allen Matthew J. 
Published: July 2017

AbstractEuII‐containing complexes were studied with respect to properties relevant to their use as contrast agents for magnetic resonance imaging. The influences of molecular parameters and field strength on relaxivity were studied for a series of EuII‐containing cryptates and their adducts with β‐cyclodextrins, poly‐β‐cyclodextrins, and human serum albumin. Solid‐ and solution‐phase characterization of EuII‐containing complexes is presented that demonstrates the presence of inner‐sphere molecules of water. Additionally, relaxivity, water‐exchange rate, rotational correlation time, and electronic relaxation times were determined using variable‐temperature 17O NMR, nuclear magnetic relaxation dispersion, and electron paramagnetic resonance spectroscopic techniques. These results are expected to be instrumental in the design of future EuII‐based contrast agents.
Orotidine‐Containing RNA: Implications for the Hierarchical Selection (Systems Chemistry Emergence) of RNA
Authors: Kim Eun‐Kyong , Martin Vincent , Krishnamurthy Ramanarayanan 
Published: July 2017

AbstractThe prebiotic synthesis of canonical nucleobases from HCN is a cornerstone for the RNA world hypothesis. However, their role in the primordial pathways to RNA is still debated. The very same process starting from HCN also gives rise to orotic acid, which (via orotidine) plays a crucial role in extant biology in the de novo synthesis of uridine and cytidine, the informational base‐pairs in RNA. However, orotidine itself is absent in RNA. Given the prebiotic and biological relevance of orotic acid vis‐à‐vis uracil, we investigated orotidine‐containing RNA oligonucleotides and show that they have severely compromised base‐pairing properties. While not unexpected, these results suggest that the emergence of extant RNA cannot just be a consequence of the plausible prebiotic formation of its chemical constituents/building blocks. In combination with other investigations on alternative prebiotic nucleobases, sugars, and linkers, these findings imply that the selection of the components of extant RNA occurred at a higher hierarchical level of an oligomer/polymer based on its functional properties—pointing to a systems chemistry emergence of RNA from a library of precursors.
A Lithium Ion Highway by Surface Coordination Polymerization: In Situ Growth of Metal–Organic Framework Thin Layers on Metal Oxides for Exceptional Rate and Cycling Performance
Authors: Han Yuzhen , Yu Danni , Zhou Junwen , Xu Peiyu , Qi Pengfei , Wang Qianyou , Li Siwu , Fu Xiaotao , Gao Xing , Jiang Chenghao , Feng Xiao , Wang Bo 
Published: July 2017

AbstractA thin layer of a highly porous metal–organic framework material, ZIF‐8, is fabricated uniformly on the surface of nanostructured transition metal oxides (ZnO nanoflakes and MnO2 nanorods) to boost the transfer of lithium ions. The novel design and uniform microstructure of the MOF‐coated TMOs (ZIF‐8@TMOs) exhibit dramatically enhanced rate and cycling performance comparing to their pristine counterparts. The capacities of ZIF‐8@ZnO (nanoflakes) and ZIF‐8@MnO2 (nanorods) are 28 % and 31 % higher that of the pristine ones at the same current density. The nanorods of ZIF‐8@MnO2 show a capacity of 1067 mAh g−1 after 500 cycles at 1 Ag−1 and without any fading. To further improve the conductivity and capacity, the ZIF‐8‐coated materials are pyrolyzed at 700 °C in an N2 atmosphere (ZIF‐8@TMO‐700 N). After pyrolysis, a much higher capacity improvement is achieved: ZIF‐8@ZnO‐700 N and ZIF‐8@MnO2‐700 N have 54 % and 69 % capacity increases compared with the pristine TMOs, and at 1 Ag−1, the capacity of ZIF‐8@MnO2‐700 N is 1060 mAh g−1 after cycling for 300 cycles.
Heme Oxygenase Database (HemeOxDB) and QSAR Analysis of Isoform 1 Inhibitors
Authors: Amata Emanuele , Marrazzo Agostino , Dichiara Maria , Modica Maria N. , Salerno Loredana , Prezzavento Orazio , Nastasi Giovanni , Rescifina Antonio , Romeo Giuseppe , Pittalà Valeria 
Published: July 2017

AbstractDue to increasing interest in the field of heme oxygenases (HOs), we built a ligand database called HemeOxDB that includes the entire set of known HO‐1 and HO‐2 inhibitors, resulting in more than 400 compounds. The HemeOxDB is available online at http://www.researchdsf.unict.it/hemeoxdb/, and having a robust search engine allows end users to build complex queries, sort tabulated results, and generate color‐coded two‐ and three‐dimensional graphs. This database will grow to be a tool for the design of potent and selective HO‐1 or HO‐2 inhibitors. We were also interested in virtually searching for alternative inhibitors, and, for the first time in the field of HOs, a quantitative structure–activity relationship (QSAR) model was built using half‐maximal inhibitory concentration (IC50) values of the whole set of known HO‐1 inhibitors, taken from the HemeOxDB and employing the Monte Carlo technique. The statistical quality suggested that the model is robust and possesses desirable predictive potential. The screening of US Food and Drug Administration (FDA)‐approved drugs, external to our dataset, suggested new predicted inhibitors, opening the way for replacing imidazole groups. The HemeOxDB and the QSAR model reported herein may help in prospectively identifying or repurposing new drugs with optimal structural attributes for HO enzyme inhibition.
The Milan System for Reporting Salivary Gland Cytopathology: Analysis and suggestions of initial survey
Authors: Rossi Esther Diana , Faquin William C. , Baloch Zubair , Barkan Güliz A. , Foschini Maria Pia , Pusztaszeri Marc , Vielh Philippe , Kurtycz Daniel F. I. 
Published: July 2017

BACKGROUNDAn international panel of experts in the field of salivary gland cytology (SGC), supported by the American Society of Cytopathology (ASC) and the International Academy of Cytology, conducted a survey to seek evidence and practice patterns regarding SGC. Results were used to provide focus for the proposed Milan System for Reporting Salivary Gland Cytopathology.METHODSThe study group, formed during the 2015 European Congress of Cytology held in Milan, Italy, generated a survey that included 49 specific questions related to the taxonomies, practices, and diagnostic entities of salivary cytology. Qualtrics software was used as the study platform. Software and server support were provided by the division of information technology at the University of Wisconsin. The survey was available online from November 2015 until February 2016. Participants were invited through the Web sites of the ASC, the International Academy of Cytology, and the Papanicolaou Society of Cytopathology as well as by the ASC e‐mail “ListServe”; responses were evaluated by the Milan System editors.RESULTSResponses from a total of 515 participants were collected and reviewed. A total of 347 participants provided demographic data information. Responses revealed variations in diagnostic practice and subsequent management. Participants believed that the acceptable rate for nondiagnostic samples should not be higher than 10%. There were varied opinions regarding the approach to neoplastic lesions of uncertain malignant potential, those that may or may have not local invasion and distant spread.CONCLUSIONSResults of the survey demonstrated strong support for the development of a unified system for reporting SGC. Cancer Cytopathol 2017;125:757‐66. © 2017 American Cancer Society.
Gas Evolution in Activated‐Carbon‐Based Supercapacitors with Protic Deep Eutectic Solvent as Electrolyte
Authors: Phadke Satyajit , Amara Samia , Anouti Mérièm 
Published: July 2017

AbstractOne of the primary causes of aging in supercapacitors are the irreversible faradaic reactions occurring near the operating‐voltage limit that lead to the production of gases resulting in device swelling, increased resistance, and lowering of the capacitance. In this study, a protic deep eutectic solvent (DES) consisting of mixture of lithium bis(fluorosulfonyl)imide (LiFSI) with formamide (FMD) as H‐bond donor (xLiFSI=0.25; C=2.5 m LiFSI) is investigated as electrolyte for activated carbon (AC)‐based electrical double layer capacitors (EDLCs). Characterization of the viscosity, conductivity, and the ionicity of the electrolyte in a wide range of temperatures indicates >88 % salt dissociation. In situ pressure measurements are performed to understand the effect of cycling conditions on the rate of gas generation, quantified by the in operando pressure variation dP/dt. These measurements demonstrate that about 25 % of the faradaic reactions leading to gas generation are electrochemically reversible. Cell aging studies demonstrate promising potential of the LiFSI/FMD as a protic electrolyte for AC‐based EDLCs and high energy density close to 30 Wh kg−1 at 2.4 V.
Phenolic compounds obtained from alkyl oleates as additives to improve the oxidative stability of methyl rapeseed biodiesel
Authors: Muniz‐Wypych Aline S. , da Costa Mayara M. , Oliveira Angelo R. S. , Neu Philipp M. , Schober Sigurd , Mittelbach Martin , Ramos Luiz P. , César‐Oliveira Maria Aparecida F. 
Published: July 2017

Phenolic antioxidants have limited solubility in biodiesel, so this research developed new antioxidants by addition of hydroquinone and catechol on unsaturated fatty acid esters, which improved significantly the oxidative stability of rapeseed biodiesel. This new compound class is more soluble in biodiesel than hydroquinone and catechol, in same molar concentrations. The aging of biodiesel was studied using Metrohm model 743 Rancimat and PetroOxy devices and it was possible to observe an improvement on oxidation stability in both testing using these new antioxidants. Especially the additives 2MB3 and 4MB3 improved the induction period (IP) of rapeseed methyl ester (RME‐B100), from 4 to 63 and 65 h, respectively, with 30 mmol/kg of additives, while hydroquinone in comparison improves the stability to 25 h in the same molar concentration. This new class of antioxidants is promising to enhance oxidative stability of biodiesel, showing the capability of such additives to be commercialized for this purpose.Practical applications: Biodiesel is obtained by different raw materials, so the composition is different according to the source. The biodiesel with higher amounts of unsaturated fatty acids is more susceptible to oxidation than those with higher saturation. To solve problems caused by oxidative deterioration of biodiesel, this research aimed to synthesize a new class of antioxidants as an alternative for preventing and minimize oxidative damage of biofuels.Rapeseed biodiesel without any addition of additive was out of specification according to EN 14214, which regulates oxidative stability greater or equal to 8 h. The additives herein obtained improved significantly the oxidation stability for rapeseed biodiesel by more than 100%.
A numerical study on the cumulative out‐of‐plane damage to church masonry façades due to a sequence of strong ground motions
Authors: Casolo Siro 
Published: July 2017

SummarySeismic shocks occur sometimes as a sequence, close in space and time, of destructive events of comparable intensity. In these cases, a significant portion of the damage to historical buildings can be related with the cumulated damage on structures that become progressively more vulnerable. This research investigates the specific increase of damage determined by a sequence of strong ground motions, focusing the interest on the out‐of‐plane response of 2 church masonry façades. The dynamic analyses were performed by a specific rigid body and spring model RBSM, which only accounts for out‐of‐plane damage mechanisms. Two idealized models of façade, each made of 2 different masonry bonds, have been studied by applying various sequences of recorded accelerograms. The results highlighted a complex relationship between the spectral content of the seismic shocks and the characteristics of the structures that change in the course of the loading sequence due to the development of damage. The Housner spectral intensity proved to be a reliable scalar measure of the ground motion destructiveness for these façades. Moreover, when considering a design‐consistent accelerogram that causes a relevant damage pattern, ie, with a significant elongation of the effective first period of vibration, the numerical results indicated a possible spectral intensity threshold below which the occurrence of repeated seismic shocks, both before and after the reference design shock, can be considered as irrelevant. On the other hand, a catastrophic increase of damage should be expected when this threshold is overcome.
Building Farm‐Level Capacities in Irrigation Water Management to Adapt to Climate Change
Authors: Kakumanu Krishna Reddy , Kaluvai Yella Reddy , Nagothu Udaya Sekhar , Lati Narayan Reddy , Kotapati Gurava Reddy , Karanam Sunitha 
Published: July 2017

AbstractClimate change characterized by global warming has become a hotspot of research in recent years for water resources, agriculture, ecology and other disciplines. In India, studies have shown an increasing trend in surface temperature, with decreasing trends in rainfall. Farmers are also more affected by the climate variability which has a serious influence on their production and income. The climate change and adaptation (ClimaAdapt) programme was implemented from 2012 to 2016 to build farm‐level capacities and enhance the adaptive capacity of the agricultural and water sectors in the Krishna basin of Andhra Pradesh and Telangana states. Water‐saving interventions such as direct seeded rice, a modified system of rice intensification and alternate wetting and drying (AWD) of rice were implemented in a cluster approach and enhanced water productivity. The training and implementation programmes increased the adaptation and awareness of farmers. Water measurements were carried out by using flumes and ultrasonic sensors. The area under direct seeded rice has increased to 64% in the study district and 77% of the trained farmers are adopting the practice. Capacity building, implementation and science–policy linkages are the key pillars of the programme to improve the adaptive capacity and scaling‐up of water management practices. Copyright © 2017 John Wiley & Sons, Ltd.
Description of D‐glucosamine immobilization kinetics onto poly(lactic acid) surface via a multistep physicochemical approach for preparation of novel active biomaterials
Authors: Swilem Ahmed E. , Lehocký Marian , Humpolíček Petr , Kucekova Zdenka , Novák Igor , Mičušík Matej , Abd El‐Rehim Hassan A. , Hegazy El‐Sayed A. , Hamed Ashraf A. , Kousal Jaroslav 
Published: July 2017

AbstractPoly(lactic acid) (PLA) has shown much success in the preparation of tissue engineering scaffolds as it can be fabricated with a tailored architecture. However, the PLA surface has drawbacks including the lack of biofunctional motifs which are essential for high affinity to biological cells. Therefore, this study describes a multistep physicochemical approach for the immobilization of d‐glucosamine (GlcN), a naturally occurring monosaccharide having many biological functions, on the PLA surface aiming at enhancing the cell proliferation activity. In this approach, poly(acrylic acid) (PAAc) spacer arms are first introduced into the PLA surface via plasma post‐irradiation grafting technique. Then, covalent coupling or physical adsorption of GlcN with/on the PAAc spacer is carried out. Factors affecting the grafting yield are controlled to produce a suitable spacer for bioimmobilization. X‐ray photon spectroscopic (XPS) analyses confirm the immobilization of GlcN on the PLA surface. The XPS results reveal also that increasing the yield of grafted PAAc spacer on the PLA surface increases the amount of covalently immobilized GlcN, but actually inhibits the immobilization process using the physical adsorption method. Contact angle measurements and atomic force microscopy (AFM) show a substantial increase of surface energy and roughness of PLA surface, respectively, upon the multistep modification procedure. The cytocompatibility of the modified surfaces is assessed using a mouse embryonic fibroblast (MEF) cell line. Observation from the cell culture basically demonstrates the potential of GlcN immobilization in improving the cytocompatibility of the PLA surface. Moreover, the covalent immobilization of GlcN seems to produce more cytocompatible surfaces if compared with the physical adsorption method. © 2017 Wiley Periodicals, Inc. J Biomed Mater Res Part A: 105A: 3176–3188, 2017.
Loss of benzaldehyde in the fragmentation of protonated benzoylamines: Benzoyl cation as a hydride acceptor in the gas phase
Authors: Chai Yunfeng , Shao Yunlong , Wang Lu , Wang Lin 
Published: July 2017

In electrospray ionization tandem mass spectrometry of protonated 1‐benzoylamines (1‐benzoylpiperadine, 1‐benzoylmorpholine, and 1‐benzoyl‐4‐methylpiperazine), the dominant fragmentation pathway was amide bond cleavage to form benzoyl cation and neutral amine. Meanwhile, in their fragmentations, an interesting loss of benzaldehyde (106 Da) was observed and identified to derive from hydride transfer reaction between the benzoyl cation and amine. A stepwise mechanism for loss of 106 Da (benzene and CO) could be excluded with the aid of deuterium labeling experiment. Theoretical calculations indicated that hydride transfers from amines (piperadine, morpholine, and 1‐methylpiperazine) to benzoyl cation were thermodynamically permitted, and 1‐methylpiperazine was the best hydride donor among the 3 amines. The mass spectrometric experimental results were consistent with the computational results. The relative abundance of the iminium cation (relative to the benzoyl cation) in the fragmentation of protonated 1‐benzoyl‐4‐methylpiperazine was higher than that in the fragmentation of the other 2 protonated 1‐benzoylamines. By comparing the fragmentations of protonated 1‐benzyl‐4‐methylpiperazine and protonated 1‐benzoyl‐4‐methylpiperazine and the energetics of their hydride transfer reactions, this study revealed that benzoyl cation was a hydride acceptor in the gas phase, but which was weaker than benzyl cation.
Carbon stable isotope (δ13C) and elemental (TOC, TN) geochemistry in saltmarsh surface sediments (Western Brittany, France): a useful tool for reconstructing Holocene relative sea‐level
Authors: Goslin Jérôme , Sansjofre Pierre , Van Vliet‐Lanoë Brigitte , Delacourt Christophe 
Published: July 2017

ABSTRACTProviding a dense network of Holocene relative sea‐level (RSL) records still faces some challenges, such as the paucity of microfossil assemblages within some Holocene sedimentary sequences. Recently, the isotopic (δ13C) and elemental geochemistry [total organic carbon (TOC), total nitrogen (TN) and C/N ratios] of saltmarsh sediments has showed potential for RSL reconstruction. This study presents the results of new δ13C, TOC and TN measurements obtained on surface sediments of two marshes of the Brittany region (France). Overall, the distribution of δ13C, TOC, TN and C/N values shows clear dependencies with elevation. Sediments from above and below the high tide level show contrasting TN contents. Clustering analyses identified three elevation‐dependent groups, characterized by specific values of δ13C, TOC and TN. The use of this geochemical reference for RSL reconstruction is tested on a core retrieved from one of the marshes. The sea‐level index points obtained plot in good accordance with the microfauna‐based RSL positions previously obtained in the region. Some diagenetic losses in TN are observed between modern and Holocene sediments. This does not appear to be harmful to the accuracy of the RSL reconstructions but suggests that C/N ratios may be unreliable palaeoenvironmental proxies in this specific context.
Omics‐prediction of bioactive peptides from the edible cyanobacterium Arthrospira platensis proteome
Authors: Ji Chaofan , Han Jing , Zhang Jingbo , Hu Jing , Fu Yinghuan , Qi Hang , Sun Yue , Yu Chenxu 
Published: July 2017

AbstractBACKGROUNDBioinformatics approaches are widely used to evaluate the prospects of novel protein sources in bioactive peptide research. Edible cyanobacteria are considered as potential protein precursors. However, the abundance of unicellular cyanobacterial proteins is largely unknown and highly dynamic according to the cultivation conditions, which need to be considered in this research field. The objective of this work was to evaluate the protein abundance of Arthrospira platensis, as well as to map the bioactive peptide sequences from the high‐abundance proteins of the A. platensis proteome.RESULTSThe high‐abundance proteins of the A. platensis proteome were identified with a high‐performance liquid chromatography–tandem mass spectrometry‐based method. A total of 593 proteins were detected and quantified. The occurrence frequency of the bioactive peptides in A. platensis proteome was calculated according to the amino acid sequences via the bioinformatics approaches. Further in silico digested by trypsin, pepsin and chymotrypsin, these proteins liberated 78, 99, and 96 bioactive peptides, respectively. In each case, angiotensin‐converting enzyme inhibitors and dipeptidyl peptidase IV inhibitors were enriched.CONCLUSIONThis work will help rationally design the protocols for cyanobacterial cultivation, protein pre‐treatment and peptide separation, and further produce more peptides with specific functions. © 2017 Society of Chemical Industry