bluuebunny/crossref_metadata_2025_split huggingface dataset:
Predicting Monomers for Use in Polymerization‐Induced Self‐Assembly
Authors: Foster Jeffrey C. , Varlas Spyridon , Couturaud Benoit , Jones Joseph R. , Keogh Robert , Mathers Robert T. , O'Reilly Rachel K. 
Published: October 2018

AbstractWe report an in silico method to predict monomers suitable for use in polymerization‐induced self‐assembly (PISA). By calculating the dependence of LogPoct /surface area (SA) on the length of the growing polymer chain, the change in hydrophobicity during polymerization was determined. This allowed for evaluation of the capability of a monomer to polymerize to form self‐assembled structures during chain extension. Using this method, we identified five new monomers for use in aqueous PISA via reversible addition‐fragmentation chain transfer (RAFT) polymerization, and confirmed that these all successfully underwent PISA to produce nanostructures of various morphologies. The results obtained using this method correlated well with and predicted the differences in morphology obtained from the PISA of block copolymers of similar molecular weight but different chemical structures. Thus, we propose this method can be utilized for the discovery of new monomers for PISA and also the prediction of their self‐assembly behavior.
Graphene Oxide: Carbocatalyst or Reagent?
Authors: Presolski Stanislav , Pumera Martin 
Published: October 2018

AbstractMetal‐free heterogeneous carbon‐based materials have the potential to facilitate a wide range of organic transformations in an economical and environmentally‐friendly manner. However, the mechanism of their action is often obfuscated by their ill‐defined nature, so careful analysis of the reaction products is essential before they can be labelled “catalysts” in accordance with the IUPAC definition. We present here our findings on the archetypal “carbocatalytic” conversion of benzyl alcohol to benzaldehyde, in which graphene oxide is reduced and a major side product, dibenzyl ether, is also formed. Thus, our work reclassifies graphene oxide as a reagent and presents an important step in the proper evaluation of reactions in the nascent field of carbocatalysis.
Field data and worldwide literature review reveal that alien crayfish mitigate the predation impact of the American bullfrog on native amphibians
Authors: Bissattini Alessandra Maria , Buono Vincenzo , Vignoli Leonardo 
Published: October 2018

AbstractBiological invasion studies have focused mostly on the competition and predation impact of invaders on native species; however, introduced species frequently interact with each other and, contrary to the ‘invasional meltdown theory’, such interactions may have non‐interactive effects on native fauna.Here, the effects of the interaction between American bullfrogs (Lithobates catesbeianus) and decapod crayfish on native amphibians have been investigated. Introduced American bullfrog populations were studied at two sites in central Italy (Rome, Latium), with their selection based on the presence or absence of the alienProcambarus clarkii. The pattern emerging from the fieldwork was then verified by a worldwide literature review on the trophic niche of the American bullfrog.Both field surveys and global diet analysis showed that the abundance of native amphibians in the American bullfrog diet was reduced when introduced crayfish occurred in both native and non‐native ranges. Thus, an alternative invasion model can be proposed in which the occurrence of one invader (P. clarkii) may reduce the negative effect of an alien predator (L. catesbeianus) on native species.The present findings suggest that the removal of invaders may not always be the best solution for protecting native prey, especially when alien species are interspersed with other introduced species. In such cases, multispecies operations, sequenced appropriately or undertaken simultaneously, would be preferable. Moreover, the identification of mechanisms facilitating the coexistence of native species with invaders can offer important management options.
Discovery of buried historical structures in the Kaveri–Kollidam interfluve, southern India
Authors: Ramkumar Mu. , Kumaraswamy K. , Balasubramani K. , Abdul Rahaman S. , Jegankumar R. , Kumara Ganesh U. , Manikandan E. , Balasundareshwaran A. , Prithiviraj G. , Ayyanthurai R. , Santosh M. , Nagarajan R. , Siddiqui N.A. , Mathew M.J. , Menier D. , Ramachandran C. , Sathyaseelan M. , Sivakumar P. 
Published: October 2018

AbstractThe Srirangam interfluve, formed between the Kaveri and Kollidam Rivers in southern India, has been a religious and cultural human settlement for over 2000 years of recorded history. It contains thousands of ancient, yet in use, man‐made structures. Owing to its geographic location, and episodic catastrophic floods from the Kaveri and Kollidam Rivers, the region has been inundated frequently leading to the burial of many smaller structures. Thematic maps of geomorphology, vegetation index, land use, digital elevation model, slope, etc., have been generated through multi‐temporal remote sensing satellite images. A compilation of historic (stone inscriptions, temple documents) and literature data followed by detailed survey of the region using vertical electrical sounding (VES) and ground‐penetrating radar (GPR) through 200 and 400 MHz shielded antennas has led to the discovery of several buried manmade structures at various depths ranging from 0.54 to 3.55 m below ground level (b.g.l.) that were known only in the literature, hearsay and folklore. The VES, GPR and field surveys delineated four major soil/sediment horizons below the ground surface. Sedimentological characteristics of a massive river sand bed found overlying a weathered zone suggest deposition during a major catastrophic flood. The occurrence of flood deposits burying historic structures especially adjoining the regional tectonic structure indicate episodically active climatic and tectonic processes that played a significant role in the burial of ancient‐historic land surface and manmade structures that were under desolation after invasion and desecration by war‐lords of yore. This study demonstrates the potential of combining traditional knowledge and modern technologies to gain insights to locate historic/archaeological sites and discover buried structures.
IrO2 and Pt Doped Mesoporous SnO2 Nanospheres as Efficient Electrocatalysts for the Facile OER and HER
Authors: Bhanja Piyali , Mohanty Bishnupad , Patra Astam K. , Ghosh Soumen , Jena Bikash Kumar , Bhaumik Asim 
Published: October 2018

AbstractElectrocatalytic hydrogen and oxygen evolutions via water splitting are very demanding in the context of renewable energy and sustainable environment. We first report the synthesis of wormhole‐like mesoporous tin oxide (MTO‐S) by using sodium lauroyl sarcosinate as structure directing agent under hydrothermal reaction conditions followed by calcination and loading with IrO2 or Pt nanoparticles at its surface by simple wet‐chemical methods. These IrO2 and Pt‐loaded SnO2 nanomaterials are thoroughly characterized by small and wide‐angle powder XRD, nitrogen adsorption/desorption analysis, FTIR, XPS spectroscopy, UHR‐TEM, FE‐SEM, TG/DTA and NH3‐TPD analysis. The electrochemical water splitting measurements of the IrO2 and Pt doped mesoporous SnO2 nanostructured materials suggested fine dispersion of these metal/metal oxide nanoparticles at the mesopore surface and facile electron hopping could enhance the rate of the oxygen evolution reaction (OER) and hydrogen evolution reaction (HER) activity of IrO2@MTO‐S and Pt@MTO‐S nanocomposites, respectively. As a result, the IrO2@MTO‐S modified electrode exhibits unprecedented OER activity with a very low overpotential of 240 mV at 10 mA cm−2, which is lower than the state‐of‐the‐art catalyst IrO2/C (360 mV) and other reported catalysis. Pt@MTO‐S also exhibit excellent HER activity with an ultralow overpotential of 73 mV at 10 mA cm−2. These findings may uncover new opportunities for IrO2@MTO‐S and Pt@MTO‐S as OER and HER electrocatalysts for future water electrolysis.
Localized NiS2 Quantum Dots on g‐C3N4 Nanosheets for Efficient Photocatalytic Hydrogen Production from Water
Authors: Xue Fei , Liu Maochang , Cheng Cheng , Deng Junkai , Shi Jinwen 
Published: October 2018

AbstractDeveloping high‐efficiency yet low‐cost photocatalyst for solar hydrogen production by avoiding the use of noble metals has received adequate interest but remains a great challenge to date. This work reports a seed‐mediated hydrothermal approach for the synthesis of NiS2 quantum dots (QDs) anchored two‐dimensional graphitic carbon nitride (g‐C3N4) nanosheets. This hybrid shows superior performance toward photocatalytic H2 evolution from water. The highest H2 evolution rate reaches 4.841 μmol h−1, with an apparent quantum efficiency of 2 % at 425 nm, which is even much higher than that of Pt‐modified g‐C3N4 photocatalyst (2.865 μmol h−1). Moreover, the composite presents good stability without notable activity decay after several cycled tests. It is found that NiS2 QDs are essential for this improvement. These small nanoclusters not only benefit rapid and vectorial diffusion of photogenerated electrons from g‐C3N4 to NiS2, but also promote H2 evolution by decreasing the thermodynamic overpotential for proton reduction. This work thus marks an important step toward designing good‐performance and low‐cost photocatalytic materials for solar H2 conversion.
P,Se‐Codoped MoS2 Nanosheets as Accelerated Electrocatalysts for Hydrogen Evolution
Authors: Zhu Ting , Ding Jiabao , Shao Qi , Qian Yong , Huang Xiaoqing 
Published: October 2018

AbstractAs the half reaction of water splitting, hydrogen evolution reaction (HER) is a prospective way to generate clean fuel of hydrogen. Molybdenum disulfide (MoS2), as a member of the transition‐metal dichalcogenides, has attracted much research attention since its potential HER activity is predicted to be even comparable to Pt. However, the HER activity of MoS2 is still far from desirable, owing to the high resistance and limited intrinsic active sites. Herein, we have successfully engineered MoS2 by doping P and Se to regulate the electron density. The optimized P,Se‐MoS2/CNTs exhibit a low overpotential of 110 mV at 10 mA cm−2 and a small Tafel slope of 49 mV dec−1, much better than P‐MoS2/CNTs, Se‐MoS2/CNTs, MoS2/CNTs, and closing to commercial Pt/C. The P,Se‐MoS2/CNTs also display excellent electrochemical stability over 15 days. Raman, XPS and surface valence band spectra confirm that P and Se codoping modulate the electron densities of the catalytic sites, which can largely improve the HER activity.
Probing the origin of dihydrofolate reductase inhibition via proteochemometric modeling
Authors: Hariri Safoura , Ghasemi Jahan B. , Shirini Farhad , Rasti Behnam 
Published: October 2018

AbstractDihydrofolate reductase (DHFR) is an essential enzyme in the folate metabolism pathway and an important target of antineoplastic, antimicrobial, antiprotozoal, and antiinflammatory drugs. Despite the clinical effectiveness of current antifolate treatments, new drugs are needed to be designed due to developing resistance of this enzyme through multiple‐site mutagenesis. Understanding the factors affecting the ligand binding selectivity profiles among DHFR families is critical for the design of novel potent and selective inhibitors, with the least side effects, against DHFR of pathogens. Hybrid scaffolds containing pyrimidine ring are effective in DHFR inhibition. In this study, using proteochemometric (PCM) modeling, we designed and evaluated new potent pyrimidine scaffold‐based inhibitors via 3‐dimensional alignment‐free GRid‐INdependent Descriptors (GRIND), VolSurf molecular, and sequence‐based (z‐scale) descriptors to provide ligand and receptor descriptors, respectively. Validation and robustness of the model were confirmed by venetian blinds cross‐validation and Y‐scrambling approaches, respectively. Applicability domain (AD) analysis was performed to estimate the likelihood of reliable prediction for compounds. To show the applicability of the PCM model, new ligands were designed using structural data retrieved from this model. Inhibitory activities of the designs were then predicted, and selectivity ratio profiles were investigated. Finally, potent and highly selective inhibitors were identified regarding the protozoan parasite Toxoplasma gondii, followed by evaluating the ADMET parameters of the ligands.
Hierarchical MFI Zeolites with a Single‐Crystalline Sponge‐Like Mesostructure
Authors: Zhang Yunjuan , Luo Peng , Xu Hao , Han Lu , Wu Peng , Sun Huai , Che Shunai 
Published: October 2018

AbstractSingle‐crystalline sponge‐like MFI mesoporous zeolites (SSMZs) have been synthesized by using bolaform surfactants with an axial chiral binaphthyl core in the hydrophobic tail and triquaternary ammonium head groups, as bifunctional organic structure‐directing agents (OSDAs). By changing the length of alkyl chain between a triquaternary ammonium head group and a binaphthyl group from 4 to 10 carbons, SSMZs with high specific surface area (382–434 m2 g−1), abundant micropore‐mesopore connectivity, and uniform mesopore diameter (4–10 nm) were obtained. OSDAs with an alkyl chain length of 11 and 12 carbons led to the formation of nanorod‐constructed mesoporous MFI zeolites. A geometrical matching between the cylindrical arrangement of the binaphthyl groups and the zeolitic framework is speculated to be the key factor for the formation of mesoporous zeolites. The SSMZ zeolites, with abundant mesopores beneficial for the diffusion of reactants, exhibited significantly higher catalytic efficiencies than those of the conventional ZSM‐5 with a microcrystal morphology (≈1.5 μm).
Luminescent Ultralong Microfibers Prepared through Supramolecular Self‐Assembly of Lanthanide Ions and Thymidine in Water
Authors: Ma Qianmin , Li Feng , Tang Jianpu , Meng Ke , Xu Xihan , Yang Dayong 
Published: October 2018

AbstractLuminescent materials are of great interest in many fields, such as fluorescent sensing and medical imaging. Here, the construction of lanthanide‐based luminescent ultralong microfibers through supramolecular self‐assembly (SSA) is reported. Nucleosides (thymidine in particular), the building blocks of nucleic acids, were used as new ligands to mediate the formation of luminescent microfibers in water. The length of microfibers from thymidine–lanthanide ion (Eu and Tb) SSA was on the centimeter scale. Notably, the microfibers exhibited strong luminescence because the lanthanide ions had been chelated, sensitized and effectively protected by thymidine molecules in water. Only when the stoichiometric ratio of lanthanide ion to thymidine was 1:3 and the pH of the solution was 7, are luminescent microfibers formed. Other nucleosides, such as adenosine, cytidine, and guanosine, could not form microfibers with the lanthanide ions. This work opens a new avenue for constructing nucleoside–lanthanide SSA architectures, which hold great potential in biological and optical related applications.
Influence of inter‐particle collisions and agglomeration on cyclone performance and collection efficiency
Authors: Sgrott Oscar Lino , Sommerfeld Martin 
Published: October 2018

AbstractFor further improving the understanding of particle separation in gas cyclones including the effect of agglomeration, numerical calculations based on the coupled Euler/Lagrange approach were conducted using an open source CFD code. The gas phase was simulated by LES (large eddy simulations) combined with a dynamic Smagorinsky sub‐grid‐scale (SGS) model for resolving the highly anisotropic turbulence structure. Two‐way coupling (i.e., the influence of the particles on the fluid flow field) was accounted for in the momentum equations as well as in the SGS turbulence. Solid particle agglomeration was modelled on the basis of the stochastic inter‐particle collision model.1 In that respect, it is also important to consider the effect of particle dispersion by SGS turbulence and wall roughness in particle‐wall collisions,2 which eventually will also modify inter‐particle collisions and agglomeration. For describing the agglomeration phenomenon, two different approaches were tested. The first one, the so‐called sphere model, considers that the agglomerate diameter is calculated from the sum of the volume of the involved primary particles (volume equivalent diameter). In the second approach, the agglomeration history model3 allows the calculation of the agglomerate porosity, which is used to calculate a more suitable hydrodynamic diameter and, therefore, allows a better prediction of the motion of newly formed agglomerates. The effect of inter‐particle collision and agglomeration on the performance of a cyclone was analyzed in a hypothetical study considering a high efficiency Stairmand cyclone.
Machine learning–based haptic‐enabled surgical navigation with security awareness
Authors: Tai Yonghang , Wei Lei , Zhou Hailing , Li Qiong , Huang Xiaoqiao , Shi Junsheng , Nahavandi Saeid 
Published: October 2018

SummaryA novel security awareness surgical navigation system has been proposed for the accurate minimally invasive surgery with machine learning algorithms, haptic‐enabled devices, and customized surgical tools to guide the surgery with real‐time force and visual navigation. To provide a direct and simplified user interface during the operation, we combined traditional surgical guide images with AR‐based view and implemented a 3D reconstructed patient‐specific surgical environment includes with all surgical requisite details. In particular, we trained the surgical collected biomechanics haptic data by employed LSTM‐based RNN algorithm, and residual network for the intraoperative force manipulation prediction and classification, respectively. Experiments evaluation results on percutaneous therapy surgery demonstrated a higher performance and distinguished accuracy by the visual and haptic combined than the traditional navigation system. These preliminary study findings may suggested a new framework in the minimally invasive surgical navigation application and hint at the possibility integration of haptic, AR, and machine learning algorithms implementation in medical simulation. In addition, we take security into account when implementation this new framework.
Promoting employee's proenvironmental behavior through green human resource management practices
Authors: Saeed Bilal Bin , Afsar Bilal , Hafeez Shakir , Khan Imran , Tahir Muhammad , Afridi Muhammad Asim 
Published: October 2018

AbstractSuccess of organizational initiatives for environmental sustainability hinges upon employees' proenvironmental behaviors. One of the contemporary important challenges faced by HR professionals is to ensure proper integration of environmental sustainability into human resource policies. The green human resource management (green HRM) has emerged from organizations engaging in practices related to protection of environment and maintaining ecological balance. The aim of this study is to examine the effects of green HRM practices (green recruitment and selection, green training and development, green performance management and appraisal, green reward and compensation, and green empowerment) on employee's proenvironmental behavior. Moreover, this study is going to test the mediating effect of proenvironmental psychological capital and the moderating effect of environmental knowledge on green HRM practices–proenvironmental behavior. Data from 347 employees working in coal generating, power industry, food, chemical, and pharmaceutical industries were collected. Results revealed that green HRM practices positively affected employee's proenvironmental behavior, and proenvironmental psychological capital mediated this link. Employee's environmental knowledge moderated the effect of green HRM practices on proenvironmental behavior.
s‐Tetrazines as a New Electrode‐Active Material for Secondary Batteries
Authors: Min Dong Joo , Miomandre Fabien , Audebert Pierre , Kwon Ji Eon , Park Soo Young 
Published: October 2018

AbstractBecause of the limitations of conventional metal‐oxide‐based electrodes, studies on organic redox‐active materials as alternative electrodes for secondary batteries are emerging. However, reported organic electrode materials are still limited to a few kinds of organic redox groups. Therefore, the development of new redox‐active groups for high‐performance electrode materials is indispensable. Here, we evaluate s‐tetrazine derivatives as a new electrode material in Li‐ion batteries and study their charge/discharge mechanisms by ex situ XPS measurements. The porous carbon CMK‐3 was introduced to encapsulate the s‐tetrazines, which allowed 100 % utilization of the theoretical capacity and stable cycle performance of the s‐tetrazines by preventing dissolution of the molecules into the electrolytes. This new class of redox‐active group can pave the way for the next‐generation of energy storage systems.
Dyslipidaemia in adults with type 1 diabetes—when to treat?
Authors: Lan Nick S.R. , Fegan P. Gerry , Yeap Bu B. , Bell Damon A. , Watts Gerald F. 
Published: October 2018

AbstractDyslipidaemia is an important modifiable risk factor contributing to the increased risk of atherosclerotic cardiovascular disease in diabetes. However, determining when to initiate statin therapy in young adults with type 1 diabetes mellitus (T1DM) can often be challenging. This is due to a relative paucity of data in this area to guide management and for developing T1DM‐specific risk engines. Current recommendations from international guidelines offer differing approaches to cardiovascular risk stratification and management of dyslipidaemia in T1DM. We present a clinical vignette and comment on the use of nontraditional methods of cardiovascular risk stratification. The strategy for managing dyslipidaemia in young T1DM should be individualized, and recommendations from guidelines should serve to inform clinical judgement.
A strategy for optimizing catchment management actions to stressor–response relationships in freshwaters
Authors: McDowell R. W. , Schallenberg M. , Larned S. 
Published: October 2018

AbstractA myriad of management actions can be applied to reduce anthropogenic pressures on aquatic environments. Appropriate management actions, whether they be mitigations of contaminant transfer to receiving environments or interventions within the receiving environments to alter resilience to a contaminant, are those which are acceptable to stakeholders and cost‐effective and which operate over desired time frames. The stressor–response relationship describes the change in ecological, social, or economic value of a receiving environment when impacted by a specific contaminant. Defining a receiving environment × value × contaminant system and determining a specific stressor–response relationship for that system provide valuable decision support strategy to optimize management actions toward a water quality objective. Here, we outline a potential method for using stressor–response relationships to help identify the most appropriate management actions for aquatic ecosystems. We use the example of a eutrophic lake to show how the method can be applied to any receiving environment × value × contaminant system.