bluuebunny/crossref_metadata_2025_split huggingface dataset:
Storage of CO2 into Porous Coordination Polymer Controlled by Molecular Rotor Dynamics
Authors: Inukai Munehiro , Tamura Masanori , Horike Satoshi , Higuchi Masakazu , Kitagawa Susumu , Nakamura Koichi 
Published: May 2018

AbstractDesign to store gas molecules, such as CO2, H2, and CH4, under low pressure is one of the most important challenges in chemistry and materials science. Herein, we describe the storage of CO2 in the cavities of a porous coordination polymer (PCP) using molecular rotor dynamics. Owing to the narrow pore windows of PCP, CO2 was not adsorbed at 195 K. As the temperature increased, the rotors exhibited rotational modes; such rotations dynamically expanded the size of the windows, leading to CO2 adsorption. The rotational frequencies of the rotors (k≈10−6 s) and correlation times of adsorbed CO2 (τ≈10−8 s) were elucidated via solid‐state NMR studies, which suggest that the slow rotation of the rotors sterically restricts CO2 diffusion in the pores. This restriction results in an unusually slow CO2 mobility close to solid state (τ≥10−8 s). Once adsorbed at room temperature, CO2 is robustly stored in the PCP under vacuum at 195–233 K because of the steric hindrance of the rotors. We also demonstrate that this mechanism can be applied to the storage of CH4.
Transition metal complexes of a hydrazone–oxime ligand containing the isonicotinoyl moiety: Synthesis, characterization and microbicide activities
Authors: Shakdofa Mohamad M.E. , El‐Saied Fathy A. , Rasras Anas J. , Al‐Hakimi Ahmed N. 
Published: May 2018

Complexes of VO2+, Mn2+, Co2+, Ni2+, Cu2+, Zn2+, Ru3+ and UO22+ with (3‐(hydroxyimino)butan‐2‐ylidene)isonicotinohydrazide were synthesized and characterized using physical and spectral methods. Analytical data revealed that the complexes formed in 1:1 or 1:2 metal–ligand ratios. Spectral studies showed that the ligand bonded to the metal ion in neutral tridentate, monobasic tridentate or monobasic bidentate fashion through azomethine nitrogen atom, protonated/deprotonated imine oxime group and/or ketonic/enolic carbonyl group. From the electronic spectral data together with magnetic susceptibility values a square planar, tetrahedral or distorted octahedral structure can be proposed for all complexes. Electron spin resonance spectra for Cu2+ complexes (2–4) revealed axial symmetry with g|| > g⊥ > ge, indicating distorted octahedral or square planar structures and the unpaired electron exists in a
orbital with marked covalent bond feature. The prepared complexes showed good to excellent biological activity, and the most active complexes against Aspergillus niger were 4 and 9 with zone of inhibition of 25 and 23 mm, respectively. Complexes 10 and 11 showed interesting activity against Escherichia coli with zone of inhibition of 44 and 32 mm, respectively.
Preparation of disk‐like Pt/CeO2‐p‐TiO2 catalyst derived from MIL‐125(Ti) for excellent catalytic performance
Authors: Yuan Shenhao , Gao Yan , Bao Jiehua , Zhang Yiwei , Chen Wenxia , Fang Jiasheng , Zhou Yuming , Wang Yanyun , Zhu Wenyu 
Published: May 2018

A feasible strategy is reported for the synthesis of a disk‐like Pt/CeO2‐p‐TiO2 catalyst derived from the titanium‐based metal–organic framework (MOF) MIL‐125(Ti) through a few valid steps. To verify the successful synthesis and structural features of the Pt/CeO2‐p‐TiO2 catalyst, as‐prepared samples were characterized using several techniques. The characterizations demonstrated that MOF‐derived porous TiO2 was appropriate for application as a support owing to its moderate surface area (101 m2 g−1) and suitable pore size (6 nm). Moreover, to study the effect of calcination temperature on the catalytic performance, the obtained catalyst was calcined at various temperatures. It was found that Pt/CeO2‐p‐TiO2 calcined at 550 °C exhibited the highest catalytic performance, evaluated by means of the reduction of 4‐nitrophenol monitored by UV–visible spectra. Furthermore, this catalyst showed good reusability with a conversion of 94% even after six cycles. Finally, a possible reaction mechanism was proposed to explain the reduction of 4‐nitrophenol to 4‐aminophenol over the Pt/CeO2‐p‐TiO2 catalyst.
A Photoactivatable α5β1‐Specific Integrin Ligand
Authors: Nair Roshna V. , Farrukh Aleeza , del Campo Aránzazu 
Published: May 2018

AbstractThe integrin α5β1 is overexpressed in colon, breast, ovarian, lung and brain tumours, and has been identified as key component in mechanosensing. In order to study how dynamic changes in α5β1 engagement affect cellular behaviour, photoactivatable derivatives of α5β1‐specific ligands are presented in this article. A photoremovable protecting group (PRPG) was introduced into the ligand structure at a relevant position for integrin recognition. The presence of the chromophore temporarily inhibited ligand bioactivity. Light exposure at a cell‐compatible dose efficiently cleaved the protecting group and restored functionality. The photoactive ligand had an azide end‐functional group for covalent immobilisation onto biomaterials by click chemistry. Selective cell responses (attachment, spreading, migration) to the activated ligand on the surface are achieved by controlled exposure to light, at similar levels to the native ligand. Spatial and temporal control of the cellular response is demonstrated, including the possibility of in situ activation. Photoactivatable integrin‐selective ligands in model microenvironments will allow the study of cellular behaviour in response to changes in the activation of individual integrins as consequence of dynamic variations in matrix composition.
High‐contention mutual exclusion by elevator algorithms
Authors: Buhr Peter A. , Dice David , Hesselink Wim H. 
Published: May 2018

SummaryThis paper presents new starvation‐free hardware‐assisted and software‐only algorithms for the N‐thread mutual‐exclusion problem. The hardware‐assisted versions use a single atomic‐CAS instruction and no fences. The software‐only algorithms simulate the CAS instruction using a variation of Burns‐Lamport (1 fence) or Lamport's fast algorithm (3 fences). The algorithms are based on Attiya et al, where every thread in the critical section chooses its successor (if one is available). While Attiya et al use a binary tree for this purpose, it can also be done with a linear search. Surprisingly, all software‐only algorithms perform equally well under maximal contention on three different computer architectures; the hardware‐assisted versions perform better under minimal contention. The new algorithms are between −5% to 50% slower for maximal contention than the starvation‐free first‐come first‐served hardware‐assisted MCS algorithm, which uses two atomic instructions (fetch‐store and CAS); they are between 10% to 50% slower than MCS for minimal contention.
Parallelizing Hartley transform with Hadoop for fast detection of glass defects
Authors: Li Maozhen , Zhang Hanyuan , Jin Yong , Wang Zhaoba , Guo Guodong 
Published: May 2018

SummaryGlass defect detection methods based on grating projection can effectively detect various glass defects. The Fourier transform in general can be used as an online processing method for detecting glass defects based on fringe images. Processing fringe images with Fourier transform needs a large amount of computation as Fourier transform is a complex computation method. In order to reduce the amount of computation, an improved fringe image processing method based on the Hartley transform is proposed in this paper. To further speed up the computation process, the Hartley transform is parallelized with Hadoop, which is a major computing technology in support of data intensive applications. Experimental results show that the parallel Hartley transform significantly reduces computation complexity in detection of glass defects.
Design considerations for GPU‐aware collective communications in MPI
Authors: Faraji Iman , Afsahi Ahmad 
Published: May 2018

SummaryGPU accelerators have established themselves in the state‐of‐the‐art clusters by offering high performance and energy efficiency. In such systems, efficient inter‐process GPU communication is of paramount importance to application performance. This paper investigates various algorithms in conjunction with the latest GPU features to improve GPU collective operations. First, we propose a GPU Shared Buffer‐aware (GSB) algorithm and a Binomial Tree Based (BTB) algorithm for GPU collectives on single‐GPU nodes. We then propose a hierarchical framework for clusters with multi‐GPU nodes. By studying various combinations of algorithms, we highlight the importance of choosing the right algorithm within each level. The evaluation of our framework on MPI_Allreduce shows promising performance results for large message sizes.To address the shortcoming for small and medium messages, we present the benefit of using the Hyper‐Q feature and the MPS service in jointly using CUDA IPC and host‐staged copy types to perform multiple inter‐process communications. However, we argue that efficient designs are still required to further harness this potential. Accordingly, we propose a static and a dynamic algorithm for MPI_Allgather and MPI_Allreduce and present their effectiveness on various message sizes. Our profiling results indicate that the achieved performance is mainly rooted in overlapping different copy types.
The Vibrational Circular Dichroism Pattern of the ν(C=O) Bands in Isoindolinones
Authors: Rode Joanna E. , Lyczko Krzysztof , Jawiczuk Magdalena , Kawęcki Robert , Stańczyk Wojciech , Jaglińska Agnieszka , Dobrowolski Jan Cz. 
Published: May 2018

AbstractThe IR and vibrational circular dichroism (VCD) spectra of both enantiomers of Me‐, iPr‐, nBu‐, Ph‐, and CH2Ph‐substituted isoindolinones in solution and KBr pellets were measured and interpreted by DFT calculations. The spectra in solution revealed no important differences in the C=O stretching vibration region while the interpretation of very distinct spectra taken in pellets required determining the crystal structures. The studied compounds crystallized in the P212121 (Me, iPr, CH2Ph), P31 (nBu), and P21 (Ph) space groups. We found that the quality of simulated spectra strongly depends on the substituent, the structure of the molecular cluster assumed, basis set, and use of the dispersion correction. The IR spectra can be reproduced well based on the simplest linear arrangement of hydrogen‐bonded chains mimicking the molecular arrangement in the crystals. We found no common approach to reproduce all the registered VCD spectra in the crystal phase. For the Me and nBu isoindolinones, the VCD pattern was the best reproduced by full optimization of the selected large molecular clusters. For iPr, Ph and CH2Ph derivatives optimizing only the position of H‐atoms in a fragment frozen as in the crystal provides the best results. Such an approach can reduce the computation time from months to one week.
High‐resolution separation of monoclonal antibodies mixtures and their charge variants by an alternative and generic CZE method
Authors: Goyon Alexandre , Francois Yannis Nicolas , Colas Olivier , Beck Alain , Veuthey Jean Luc , Guillarme Davy 
Published: May 2018

AbstractThe determination of mAb critical quality attributes (CQA) is crucial for their successful application in health diseases. A generic CZE method was developed for the high‐resolution separation of various mAb charge variants, which are often recognized as important CQA. A dynamic coating of the capillary was obtained with polyethylene oxide (PEO), whereas Bis‐Tris allowed the analysis of mAbs under native conditions at pH 7.0. The effect of PEO and Bis‐Tris concentrations, as well as the nature of the acidic counter ion on the method performance was systematically studied. The %RSD on migration times was below 5% on three different CE instruments using the optimized method. Additional charge variants (in particular acidic variants) were resolved for 10 out of 17 mAbs compared to a reference CZE approach involving the use of ε‐amino‐caproic acid (EACA), triethylenetetramine (TETA), and hydroxypropylmethyl cellulose (HPMC). The amount of basic and acidic charge variants of 17 Food and Drug Administration (FDA) approved mAbs covering a wide range of physico‐chemical properties, e.g., pI between 8.0 and 9.4 and different hydrophobicity, were mainly comprised between 5–15% and 15–30%, respectively. It is noteworthy that applications for the quality control in hospitals as well as for the combination of the immune checkpoint inhibitors nivolumab and ipilimumab were presented.
Nanoporous Carbon with Hierarchically Fiber‐Like Nanostructure for Lithium Ion Batteries Application
Authors: Ma Hong , Yang Xiaoqing , Li Xinxi , Yang Chuxiong 
Published: May 2018

AbstractBiomass/waste‐based porous carbon (PC) has been treated as the potential anodes for lithium‐ion battery (LIB). Nevertheless, significant challenge appears because it usually exhibits low inheritability of the nanostructure upon activation. In this work, we develop a kind of fiber‐like PCs for LIBs application by choosing waste cotton gloves as the carbon source. The obtained activated carbon fiber (ACF) shows a superior inheritable fiber‐like morphology and thus presents a SBET (Brunauer‐Emmett‐Teller surface area) of 1708 m2 g−1 coupled with a macro/meso/microporous structure. This kind of well‐inherited fiber framework is believed to reduce the electron migration resistance, while the hierarchically macro/meso/microporous structure can reduce the diffusion/transport resistance of the electrolyte and simultaneously increase the utilization of the surface area for Li+ storage. As a result, the obtained ACF exhibits attractive lithium storage performances, including a better reversible capacity of 515 mAh g−1 and high‐rate capability in comparison to most biomass/waste‐based PCs.
Hazards to food caloric availability and coverage per capita due to climate change in the Puno region, Peruvian Altiplano: Challenges in food security and sovereignty
Authors: Gonzales‐Valero Wilfredo 
Published: May 2018

AbstractThe Peruvian Altiplano is frequently threatened by weather extremes, including droughts, frosts, and heavy rainfall. Given the persistence of significant undernourishment despite regional development efforts, this paper attempts to analyse and explain food insecurity in the Puno region in terms of food availability and food sovereignty. The purpose was to estimate the per capita caloric nutritional coverage and to determine the percentage contribution of food groups to the caloric availability in different climate change situations (normal, flood, drought), based on the Food Balance Sheet developed by FAO. Official information mainly from the Dirección Regional Agraria de Puno was used. The analysis revealed that the productive potential for food security and sovereignty of the Puno region depends mostly on climatic behavior, which becomes very critical during the last years. The caloric nutritional coverage in the Puno region during a climatologically normal year, reaches only 60% of the theoretical caloric needs of one person per day, with a caloric deficit of 40%. Even more, a year with excessive rainfalls generates a food calories dependence of 60%, while a year of drought generates 87%. The food groups that contribute most to the caloric availability are tubers, cereals and red meats. However, the proportions of the supply vary substantially according to the particular behavior of rainfalls, either in a normal year, with excessive rainfalls and/or in a drought situation. Results revealed a deficit of 1,000 kcal per capita per day in the Puno region even during normal years (750 mm of water layer), which can be resolved in a great part doubling the regional production of potato and quinoa, achieving a nutritional coverage of 95% of the nutritional requirements. These results must be considered to implement public policies focused in redress the caloric imbalance and adaptation to climate change in the Puno region.
Prospective Determination of Aspirin Sensitivity in Patients Resistant to Low Dose Aspirin: A Proof of Concept Study
Authors: Westphal Erica S. , Rainka Michelle , Amsler Michelle , Aladeen Traci , Wisniewski Caitlin , Bates Vernice , Gengo Fran M. 
Published: May 2018

AbstractThis study tested the capability of an assay to predict aspirin response and reduce ischemic events, and healthcare costs, and delays to optimal treatment. Patients who needed aspirin in the course of normal medical care were included. Patients were excluded if they had disorders affecting platelet function, alcohol use within 24 hours of a test, or NSAID use. Dose escalation of chewable aspirin from 81 mg, to 162 mg, to 325 mg daily occurred based on the results of whole blood impedance aggregation testing to the agonists, collagen (1ug/mL, 5 ug/mL) and arachidonate (0.5 mM) after 10–14 days of treatment. The experimental in vitro test was conducted in triplicate by performing aggregometry on samples spiked to a concentration of 10 uM of aspirin in 0.05% dimethyl sulfoxide. Of the 36 patients who were compliant 16 were found to be resistant to the antiplatelet effects of 81 mg daily aspirin. Nine of these patients were predicted to stay resistant despite dose increase. Once tested at higher doses, ten remained resistant. Seven of the 16 patients were predicted to become sensitive to a higher dose while six actually did. Predicted response to increased doses of aspirin was in good agreement with actual response. Sensitivity of the assay was 83% and specificity was 80%. Results are promising and indicate that it is possible to predict, with reasonable accuracy, if a patient will have an adequate platelet response to aspirin or if the patient will never respond to aspirin necessitating an alternative antiplatelet regimen. Larger, multisite studies are inevitably needed.
Modified device for fluid percussion injury in rodents
Authors: Ouyang Wei , Wu Wenhui , Fan Zhiheng , Wang Jihui , Pan Huiju , Yang Weibin 
Published: May 2018

AbstractFluid percussion (FP) injury model is a popular animal model of traumatic brain injury (TBI), but still there are some issues need to be addressed. To increase the validity and reliability of this technique, we adapted the FP device using electromagnetic protractor, stainless‐steel cylinder, changing pressure transducer position, and foam pads to adjust the parameters of FP pulse. Besides, the adjusted FP device is more automatic. The FP pulse is promptly measured and displayed in a graphic user interface software. The modified device resulted in reliable FP pulse. The accuracy of the pendulum leveling was improved with using the electromagnetic protractor with slots. We then collected behavioral, cognition, electrophysiological, and immunohistochemical data to verify the percussion effects in TBI mice. Lateral fluid percussion injury (FPI) or sham treatment was administered at the right frontal motorsensory region of male C57BL/6J mice. TBI mice showed evident motor, cognitive, and functional impairments, characterized by evaluation of neurological, righting, geotaxis and cliff aversion reflexes, limb asymmetrical use, rotarod running, and Morris water maze testing. The neurobehavioral damages were scaled with histopathological findings. Further, the overall firing rates and theta powers in hippocampal CA1 were significantly reduced in TBI mice compared to sham mice at Days 2 and 3 after electrode implanting. The adapted device induced effects on behavior and biology in mice that agree with existing models. These findings confirmed the validity of adjustments, and the modified device may boost the interest in TBI studies.
Accurate and sensitive determination of selected hormones, endocrine disruptors, and pesticides by gas chromatography–mass spectrometry after the multivariate optimization of switchable solvent liquid‐phase microextraction
Authors: Chormey Dotse Selali , Bodur Süleyman , Baskın Dilgeş , Fırat Merve , Bakırdere Sezgin 
Published: May 2018

AbstractSwitchable solvent liquid‐phase microextraction was combined with gas chromatography and mass spectrometry to improve the sensitivity and accuracy for the determination of selected endocrine disruptors, pesticides, and hormones. The extraction method was used to complement gas chromatography with mass spectrometry by preconcentrating analytes for trace determinations. A Box–Behnken experimental design was used to evaluate the main variables and their interaction effects, and optimum parameters were selected based on the model of experimented results. Application of optimum extraction conditions to mixed standard solutions yielded limits of detection and quantitation values between 0.20–13 and 0.90–46 ng/mL, respectively. The accuracy and the applicability of the developed method was checked in tap water and two different wastewater samples by spiked recovery tests. The percent recoveries recorded for the analytes were between 91 and 110%, and percent relative standard deviation values were all below 10%. The results indicate that the method can be used for the accurate and sensitive determination of these analytes in the presented matrixes.
Survival and harvest of ruffed grouse in central Maine, USA
Authors: Davis Samantha R. B. , Mangelinckx Joelle , Allen R. Bradford , Sullivan Kelsey , Blomberg Erik J. 
Published: May 2018

ABSTRACTUnderstanding population dynamics is central to population management, particularly for game species that experience human harvest and non‐harvest mortality. Ruffed grouse (Bonasa umbellus) are a widely distributed and common game species in North America that have experienced population declines along their southern range margins, including portions of New England, primarily in response to forest succession and habitat loss. In the state of Maine, ruffed grouse are generally considered abundant, but there is a lack of state‐specific knowledge of ruffed grouse survival and harvest rates to inform harvest management. We estimated seasonal and annual survival rates, harvest rates, and documented cause‐specific mortality of 248 radio‐marked ruffed grouse at 2 study areas in central Maine from 2014 to 2016. We used Program MARK to evaluate sources of spatial, temporal, and individual variation that may affect ruffed grouse survival and harvest. Survival was lowest during October and during winter, and adult ruffed grouse had a higher survival probability than juveniles throughout the year with mean annual survival probabilities of 0.28 ± 0.01 (SE) and 0.13 ± 0.003, respectively. Harvest rates were greater in a state‐owned Wildlife Management Area and were lower within commercially managed private forest that was open to public hunting. Harvest results suggest harvest (H) was greatest at the beginning of the hunting season (Oct; Frye Mountain HOct = 0.14 ± 0.02; Stud Mill HOct = 0.07 ± 0.02), and was lower later in the season (Nov and Dec; Frye Mountain HNov‐Dec = 0.07 ± 0.02; Stud Mill HNov‐Dec = 0.03 ± 0.01). Pooled across all years and study areas, the ruffed grouse harvest rate was 0.16 (95% CI = 0.14–0.18). Our results are comparable to other range‐wide studies and suggest that current hunting regulations for ruffed grouse in Maine are consistent with sustainable population management. © 2018 The Wildlife Society.
Observation of Rotational Doppler Effect in Second Harmonic Generation in Reflection Mode
Authors: Li King Fai , Deng Jun Hong , Liu Xuan , Li Guixin 
Published: May 2018

AbstractIn linear optical regime, one important application of Rotational Doppler Effect (RDE) is to measure the spinning speed of either molecules or macroscopic objects. The RDE can be further magnified using nonlinear harmonic generations. However, the previous measurement of nonlinear RDE in transmission mode, which relies on two beam interferometry, is very challenging due to the critical requirement of optical alignment in both spatial and time domains. Here, the observation of nonlinear RDE of second harmonic generation (SHG) waves from one spinning quartz crystal with silver coating in reflection mode is reported. The utilization of the post‐selection and beating frequency techniques greatly simplify the conventional nonlinear RDE measurement setup.