bluuebunny/crossref_metadata_2025 huggingface dataset:
The influence of sense of community on the relationship between community participation and mental health for individuals with serious mental illnesses
Authors: Terry Rachel , Townley Greg , Brusilovskiy Eugene , Salzer Mark S.
Published: July 2018

The goal of the current study is to better understand the association between community participation and mental health by investigating sense of community as a potential mediating factor between community participation, psychological distress, and mental health functioning. A survey was administered to 300 adults with serious mental illnesses using community mental health services in the United States in a cross‐sectional design. Hayes PROCESS macro (model 4, version 2.16; Hayes, 2013) was employed to test all of the hypotheses. Results indicate that sense of community partially mediated the association between community participation and psychological distress, as well as mental health functioning. Implications include contributing to the current knowledge base about the influence of community factors on mental health and informing future interventions aimed at promoting community participation of adults with serious mental illnesses.
Human mesenchymal stromal cells in adhesion to cell‐derived extracellular matrix and titanium: Comparative kinome profile analysis
Authors: Baroncelli Marta , Fuhler Gwenny M. , van de Peppel Jeroen , Zambuzzi Willian F. , van Leeuwen Johannes P. , van der Eerden Bram C. J. , Peppelenbosch Maikel P.
Published: July 2018

The extracellular matrix (ECM) physically supports cells and influences stem cell behaviour, modulating kinase‐mediated signalling cascades. Cell‐derived ECMs have emerged in bone regeneration as they reproduce physiological tissue‐architecture and ameliorate mesenchymal stromal cell (MSC) properties. Titanium scaffolds show good mechanical properties, facilitate cell adhesion, and have been routinely used for bone tissue engineering (BTE). We analyzed the kinomic signature of human MSCs in adhesion to an osteopromotive osteoblast‐derived ECM, and compared it to MSCs on titanium. PamChip kinase‐array analysis revealed 63 phosphorylated peptides on ECM and 59 on titanium, with MSCs on ECM exhibiting significantly higher kinase activity than on titanium. MSCs on the two substrates showed overlapping kinome profiles, with activation of similar signalling pathways (FAK, ERK, and PI3K signalling). Inhibition of PI3K signalling in cells significantly reduced adhesion to ECM and increased the number of nonadherent cells on both substrates. In summary, this study comprehensively characterized the kinase activity in MSCs on cell‐derived ECM and titanium, highlighting the role of PI3K signalling in kinomic changes regulating osteoblast viability and adhesion. Kinome profile analysis represents a powerful tool to select pathways to better understand cell behaviour. Osteoblast‐derived ECM could be further investigated as titanium scaffold‐coating to improve BTE.
Analytical modeling of channel potential and threshold voltage of triple material gate AlGaN/GaN HEMT including trapped and polarization‐induced charges
Authors: Kashem Md Tashfiq Bin , Subrina Samia
Published: July 2018

We have developed an analytical model of channel potential and threshold voltage of a gate‐engineered heterostructure transistor, triple material gate aluminum gallium nitride (AlGaN)/gallium nitride (GaN) high electron mobility transistor (HEMT). Two steps in channel potential profile lead to suppression of short channel effects. For accurate modeling of the device, spontaneous and piezoelectric polarization‐induced charges at the AlGaN/GaN interface and temperature and mole fraction dependence of device parameters are considered. The impact of trapped charges formed because of process defects during device growth is also analyzed. The device performance is studied with the variation in device parameters, and superior performance of triple material gate HEMT over other HEMT structures is observed in terms of reduced short channel effects and enhanced carrier velocity. Results from the proposed analytical model are validated against the data obtained from a commercially available numerical device simulator.
Selenium positively affects the proteome of 3 × Tg‐AD mice cortex by altering the expression of various key proteins: unveiling the mechanistic role of selenium in AD prevention
Authors: Iqbal Javed , Zhang Kaoyuan , Jin Na , Zhao Yuxi , Liu Qiong , Ni Jiazuan , Shen Liming
Published: July 2018

Selenium (Se) deficiency is believed to be involved in pathogenesis of Alzheimer's disease (AD) due to failure of antioxidant system. Its supplementation may restore the antioxidant system and compensate the impairments caused by AD. Present study reveals the effect of Se on the proteomic changes in cortex within triple transgenic male AD mice (3 × Tg‐AD) after 4 months sodium selenate supplementation. Using iTRAQ comparative proteomics approach, 142 proteins found significant alterations with 96 down‐regulated and 46 up‐regulated proteins in the cortices of AD mice in comparison with the wild non‐transgenic type mice. On treatment with sodium selenate, 41 proteins showed reverse expression, that is, thirty three proteins were down‐regulated in AD mice but up‐regulated in selenate treated AD mice while eight up‐regulated proteins in AD mice showed lower expression in selenate treated mice. OmicsBean bioinformatics analysis revealed that Se positively affected the proteins vital in biological process, structural cores, and molecular functions, which include metabolic proteins, structural proteins, signaling molecules, oxidative stress balancers, and proteosomal degradation proteins. Results of mass spectrometry (MS) were further confirmed by Western blot analysis of five important proteins, prompting the authenticity of the MS results. This paper fills the protein‐based molecular gap between AD and Se‐treatment, and it provides a full view of Se in reversing the change of cortical protein levels during AD formation.
Feasibility and effects of a self‐assembling peptide as a scaffold in bone healing: An in vivo study in rabbit lumbar posterolateral fusion and tibial intramedullary models
Authors: Ando Kei , Imagama Shiro , Kobayashi Kazuyoshi , Ito Kenyu , Tsushima Mikito , Morozumi Masayoshi , Tanaka Satoshi , Machino Masaaki , Ota Kyotaro , Nishida Koji , Nishida Yoshihiro , Ishiguro Naoki
Published: July 2018

Spinal fusion and bone defects after injuries, removal of bone tumors, and infections require repair by implantation. In this study, we show self‐assembling peptide (SPG‐178) hydrogel‐induced bone healing in vivo. Posterolateral lumbar fusion and tibial intramedullary models of rabbits were prepared. In the tibia model, micro‐CT analysis revealed a significantly higher degree of newly formed bone matrix in the SPG‐178 group compared to the other groups. SEM/3D micrographs showed that the cavity filled with SPG‐178 had collagen fibers attached to host bone. After 28 days, samples from the SPG‐178 group showed significant repair of the defect. In the posterolateral lumbar fusion models, micro‐CT showed a tendency for a higher degree of newly formed bone matrix in the SPG‐178 group compared to the β‐TCP and bone chips only groups. Von Kossa staining showed marked new bone formation attached to the lamina that was most prominent at the implanted SPG‐178 composite margin. SPG‐178 is a material that is likely to be used in clinical applications because it has several benefits. These include its favorable bone conduction properties, its ability to act as a support for various cells and growth factors, its lack of infection risk compared with materials of animal origin such as ECM, and the ease with which it can be used to fill defects with complex shapes and be combined with a wide range of other materials. © 2018 Orthopaedic Research Society. Published by Wiley Periodicals, Inc. J Orthop Res 36:3285–3293, 2018.
Variability of Tempranillo grape composition in the Rioja DOCa (Spain) related to soil and climatic characteristics
Authors: Ramos María Concepción , Martínez de Toda Fernando
Published: July 2018

BACKGROUND

Soil and climate are terroir elements that condition vine response. This research was intended to evaluate the variability of grape composition of the Vitis vinifera L. cv. Tempranillo in the Qualified Designation of Origin Rioja (DOCa) (Spain) in La Rioja (Spain), and its relationships with soil and climate characteristics.

RESULTS

The relationships between grape composition (sugar content, acidity, phenolic compounds, and berry weight) and climate characteristics were analyzed for the period 2008–2017 in 20 plots scattered throughout Rioja Alta and Rioja Baja, using multiple‐regression analysis. The spatial variability of grape composition and the effect of soil properties were evaluated using cluster analysis. Despite the high variability in climate characteristics from year to year, it was possible to define the soil and plot characteristics that affect grape composition at ripening.

CONCLUSION

Acidity and anthocyanin concentrations were affected by temperature and by precipitation recorded in different time periods throughout the growing cycle. The increase in temperature in earlier stages reduced the total acidity and increased the total polyphenols, while an increase in temperature during the ripening period produced a decrease in total acidity, malic acid, and anthocyanin concentration, and a lower ratio between anthocyanins and sugars. The plots located in soils with higher soil water availability presented higher acidity and lower anthocyanin concentrations. © 2018 Society of Chemical Industry
Accelerated and high‐resolution cardiac T2 mapping through peripheral k‐space sharing
Authors: Darçot Emeline , Yerly Jérôme , Colotti Roberto , Masci Pier Giorgio , Chaptinel Jerome , Feliciano Helene , Bianchi Veronica , van Heeswijk Ruud B.
Published: July 2018

Purpose

To develop high‐spatial‐resolution cardiac T2 mapping that allows for a reduced acquisition time while maintaining its precision. We implemented and optimized a new golden‐angle radial T2 mapping technique named SKRATCH (Shared k‐space Radial T2 Characterization of the Heart) that shares k‐space peripheries of T2‐weighted images while preserving their contrasts.

Methods

Six SKRATCH variants (gradient‐recalled echo and balanced SSFP, free‐breathing and breath‐held, with and without a saturation preparation) were implemented, and their precision was compared with a navigator‐gated reference technique in phantoms and 22 healthy volunteers at 3 T. The optimal breath‐held SKRATCH technique was applied in a small cohort of patients with subacute myocardial infarction.

Results

The faster free‐breathing SKRATCH technique reduced the acquisition time by 52.4%, while maintaining the precision and spatial resolution of the reference technique. Similarly, the most precise and robust breath‐held SKRATCH technique demonstrated homogenous T2 values that did not significantly differ from the navigator‐gated reference (T2 = 39.9 ± 3.4 ms versus 39.5 ± 3.4 ms, P > .20, respectively). All infarct patients demonstrated a large T2 elevation in the ischemic regions of the myocardium.

Conclusion

The optimized SKRATCH technique enabled the accelerated acquisition of high‐spatial‐resolution T2 maps, was validated in healthy adult volunteers, and was successfully applied to a small initial group of patients.
Optimizing maternal fat suppression with constrained image‐based shimming in fetal MR
Authors: Gaspar Andreia S. , Nunes Rita G. , Ferrazzi Giulio , Hughes Emer J. , Hutter Jana , Malik Shaihan J. , McCabe Laura , Baruteau Kelly P. , Rutherford Mary A. , Hajnal Joseph V. , Price Anthony N.
Published: July 2018

Purpose

Echo planar imaging (EPI) is the primary sequence for functional and diffusion MRI. In fetal applications, the large field of view needed to encode the maternal abdomen leads to prolonged EPI readouts, which may be further extended due to safety considerations that limit gradient performance. The resulting images become very sensitive to water‐fat shift and susceptibility artefacts. The purpose of this study was to reduce artefacts and increase stability of EPI in fetal brain imaging, balancing local field homogeneity across the fetal brain with longer range variations to ensure compatibility with fat suppression of the maternal abdomen.

Methods

Spectral Pre‐saturation with Inversion‐Recovery (SPIR) fat suppression was optimized by investigating SPIR pulse frequency offsets. Subsequently, fetal brain EPI data were acquired using image‐based (IB) shimming on 6 pregnant women by (1) minimizing B0 field variations within the fetal brain (localized IB shimming) and (2) with added constraint to limit B0 variation in maternal fat (fat constrained IB shimming).

Results

The optimal offset for the SPIR pulse at 3 Tesla was 550 Hz. Both shimming approaches had similar performances in terms of B0 homogeneity within the brain, but constrained IB shimming enabled higher fat suppression efficiency.

Conclusion

Optimized SPIR in combination with constrained IB shimming can improve maternal fat suppression while minimizing EPI distortions in the fetal brain.
Adaptive SAR mass‐averaging framework to improve predictions of local RF heating near a hip implant for parallel transmit at 7 T
Authors: Destruel Aurelien , O'Brien Kieran , Jin Jin , Liu Feng , Barth Markus , Crozier Stuart
Published: July 2018

Purpose

Magnetic resonance imaging is used increasingly to scan patients with hip prostheses. We evaluated the reliability of 10 g–averaged specific absorption rate (SAR10g) to predict radiofrequency (RF) heating in tissues surrounding a hip implant at 7 T in an 8‐channel pTx hip coil. A new adaptive SAR mass‐averaging method is proposed to improve the correlation between the distribution of mass‐averaged SAR and that of tissue temperature.

Methods

Currently, RF safety standards for implants are based on temperature instead of SAR, as SAR has not been introduced with regard to exposure scenarios with implants. In this manuscript, however, adaptive SAR is proposed for fast and reliable exposure evaluation with implants, after its correlation with tissue temperature is verified. A framework to calculate adaptive SAR mass‐averaging was introduced, which uses a different averaging mass in tissues surrounding the implants and was designed to prevent the temperature from exceeding 39ºC. Predictions from SAR10g and adaptive SAR were compared with thermal simulations.

Results

The SAR10g method failed to predict both the location and amplitude of heating in tissue near the metal implants. In some cases, the temperature far exceeded 39ºC even when SAR10g was only 70% of the maximum allowed 10 W/kg. The distributions of adaptive SAR and temperature matched in most of the configurations, and the temperature remained below 39ºC when adaptive SAR was constrained.

Conclusion

Adaptive SAR can accurately monitor RF heating and could be used for parallel transmit at 7 T to supplement current standards.
Head motion measurement and correction usingFIDnavigators
Authors: Wallace Tess E. , Afacan Onur , Waszak Maryna , Kober Tobias , Warfield Simon K.
Published: July 2018

Purpose

To develop a novel framework for rapid, intrinsic head motion measurement in MRI using FID navigators (FIDnavs) from a multichannel head coil array.

Methods

FIDnavs encode substantial rigid‐body motion information; however, current implementations require patient‐specific training with external tracking data to extract quantitative positional changes. In this work, a forward model of FIDnav signals was calibrated using simulated movement of a reference image within a model of the spatial coil sensitivities. A FIDnav module was inserted into a nonselective 3D FLASH sequence, and rigid‐body motion parameters were retrospectively estimated every readout time using nonlinear optimization to solve the inverse problem posed by the measured FIDnavs. This approach was tested in simulated data and in 7 volunteers, scanned at 3T with a 32‐channel head coil array, performing a series of directed motion paradigms.

Results

FIDnav motion estimates achieved mean absolute errors of 0.34 ± 0.49 mm and 0.52 ± 0.61° across all subjects and scans, relative to ground‐truth motion measurements provided by an electromagnetic tracking system. Retrospective correction with FIDnav motion estimates resulted in substantial improvements in quantitative image quality metrics across all scans with intentional head motion.

Conclusions

Quantitative rigid‐body motion information can be effectively estimated using the proposed FIDnav‐based approach, which represents a practical method for retrospective motion compensation in less cooperative patient populations.
Effect of k‐space‐weighted image contrast and ultrasound focus size on the accuracy of proton resonance frequency thermometry
Authors: Svedin Bryant T. , Dillon Christopher R. , Parker Dennis L.
Published: July 2018

Purpose

To construct a predictive model that describes how the duration and symmetry of a k‐space‐weighted image contrast (KWIC) window affects the temporal resolution of differently sized ultrasound foci when using a pseudo‐golden angle stack‐of‐stars acquisition.

Methods

We performed a modulation analysis of proton resonance frequency temperature measurements to create the temporal modulation transfer function for KWIC windows of different symmetry and temporal duration. We reconstructed simulated ultrasound heating trajectories and stack‐of‐stars k‐space data as well as experimental phantom data using the same trajectories. Images were reconstructed using symmetric and asymmetric KWIC windows of 3 different temporal durations. Simulated results were compared against temporal modulation transfer function predictions, experimental results, and the original simulated temperatures.

Results

The temporal modulation transfer function shows that temporal resolution with KWIC reconstructions depend on the object size. The KWIC window duration affected SNR and severity of undersampling artifacts. Accuracy and response delay improved as the KWIC window duration decreased or the size of the heated region within the KWIC plane increased. Precision worsened as the window duration decreased. Using a symmetric window eliminated the response delay to heated region size but introduced a large reconstruction delay.

Conclusion

The accuracy and precision of proton resonance frequency temperature measurements from a stack‐of‐stars acquisition using a sliding KWIC window reconstruction are dependent on the size of the KWIC window and the size and shape of the heated region. The temporal modulation transfer function of KWIC reconstructions for any object size can predict the temporal response to changes in signal being acquired, such as temperature and contrast enhancement.
Imaging sequence for joint myocardial T1 mapping and fat/water separation
Authors: Nezafat Maryam , Nakamori Shiro , Basha Tamer A. , Fahmy Ahmed S. , Hauser Thomas , Botnar René M.
Published: July 2018

Purpose

To develop and evaluate an imaging sequence to simultaneously quantify the epicardial fat volume and myocardial T1 relaxation time.

Methods

We introduced a novel simultaneous myocardial T1 mapping and fat/water separation sequence (joint T1‐fat/water separation). Dixon reconstruction is performed on a dual‐echo data set to generate water/fat images. T1 maps are computed using the water images, whereas the epicardial fat volume is calculated from the fat images. A phantom experiment using vials with different T1/T2 values and a bottle of oil was performed. Additional phantom experiment using vials of mixed fat/water was performed to show the potential of this sequence to mitigate the effect of intravoxel fat on estimated T1 maps. In vivo evaluation was performed in 17 subjects. Epicardial fat volume, native myocardial T1 measurements and precision were compared among slice‐interleaved T1 mapping, Dixon, and the proposed sequence.

Results

In the first phantom, the proposed sequence separated oil from water vials and there were no differences in T1 of the fat‐free vials (P = .1). In the second phantom, the T1 error decreased from 22%, 36%, 57%, and 73% to 8%, 9%, 16%, and 26%, respectively. In vivo there was no difference between myocardial T1 values (1067 ± 17 ms versus 1077 ± 24 ms, P = .6). The epicardial fat volume was similar for both sequences (54.3 ± 33 cm3 versus 52.4 ± 32 cm3, P = .8).

Conclusion

The proposed sequence provides simultaneous quantification of native myocardial T1 and epicardial fat volume. This will eliminate the need for an additional sequence in the cardiac imaging protocol if both measurements are clinically indicated.
Statistical analysis of stress transmission in wet granular materials
Authors: Pouragha Mehdi , Wan Richard , Duriez Jerôme , Sultan Nauman Hafeez
Published: July 2018

The micromechanics of wet granular materials encompasses complex microstructural and capillary interconnects that can be readily described through a formal derivation of stress transmission in such a 3‐phase medium. In the quest for defining an appropriate stress measure, the stress tensor expression that results from homogenization [Duriez et al. J Mech Phys Solids 99 (2017): 495‐511] of such a medium provides theoretical insights necessary to extract useful information on the relationship between capillary effects and microforce interactions via several small‐scale parameters whose evaluation can be challenging. Using instead a statistical approach where microvariable distributions are described by probability density functions, the current study provides simple estimates of stress components in terms of only a few tractable microvariables such as coordination number and fabric anisotropy. In particular, the latter recognizes details of contacts such as force interactions being either mechanical or capillary, including interactions with and without mechanical contact. The developed expressions are in a good agreement with discrete element method simulation results of the triaxial loading of a wet granular assembly, notably for hydrostatic (mean) pressure. A new set of dimensionless groups is also identified to characterize the significance of mechanical and capillary physics, which facilitates a better understanding of the contribution of dominating elements to stress, while also providing the opportunity to incorporate important capillary effects in micromechanically based constitutive formulations.
Functional connectivity of the brain in older women with urgency urinary incontinence
Authors: Clarkson Becky D. , Karim Helmet T. , Griffiths Derek J. , Resnick Neil M.
Published: July 2018

Background

The brain's role in continence is critical but poorly understood. Although regions activated during bladder stimulation have been identified, little is known about the interaction between regions. In this secondary analysis we evaluate resting state and effective connectivity in older women treated for urgency urinary incontinence (UUI).

Method

54 women ≥60 years old with UUI and 10 continent women underwent fMRI scanning during provocation of urinary urgency, both before and after therapy. Response was defined by >50% reduction in leaks on bladder diary. Regions of interest (RoIs) were selected a priori: right insula, medial prefrontal cortex, and dorsal anterior cingulate cortex. Generalized psycho‐physiological interaction (gPPI) was used to calculate “effective connectivity” between RoIs during urgency. We performed a one‐way ANOVA pre‐treatment between groups (continent/responders/non‐responders), as well as a two‐way mixed ANOVA between group and time (responders/non‐responders; pre‐/post‐therapy) using false discovery rate (FDR) correction. Principal component analysis was used to assess the variance within RoIs. Exploratory voxel‐wise connectivity analyses were conducted between each RoI and the rest of the brain.

Results

RoI‐RoI connectivity analysis showed connectivity differences between controls, responders, and non‐responders, although statistical significance was lost after extensive correction. Principal component analysis confirmed appropriate RoI selection. Voxel‐wise analyses showed that connectivity in responders became more like that of controls after therapy (cluster‐wise correction P < 0.05). In non‐responders, no consistent changes were seen.

Conclusion

These data support the postulate that responders and non‐responders to therapy may represent different subsets of UUI, one with more of a central etiology, and one without.
Application of an individualized and reassemblable 3D printing navigation template for accurate puncture during sacral neuromodulation
Authors: Zhang Jianzhong , Zhang Peng , Wu Liyang , Su Jun , Shen Jianwu , Fan Hao , Zhang Xiaodong
Published: July 2018

Objective

To evaluate the feasibility and safety of an individualized and reassemblable three‐dimensional (3D) printing navigation template for making accurate punctures during sacral neuromodulation (SNM).

Methods

From July 2016 to July 2017, 24 patients undergoing SNM were enrolled. Conventional X‐ray guidance was used in the control group, which included 14 patients, while the 3D printing template was used in the experimental group, which included 10 patients. The number of punctures, the average puncture time, the exposure to X‐ray, the adjustment time during the operation and the testing of the SNM device, the infection and haemorrhage rate, and the implantable pulse generator (IPG) implantation rates were compared between the two groups.

Results

In total, 24 patients successfully underwent stage I. When comparing the control group and the experimental group, the number of punctures were 9.6 ± 7.7 and 1.5 ± 0.7, respectively; the average puncture times were 35.4 ± 14.6 and 4.1 ± 2.2 min, respectively; and the X‐ray exposure levels were 8.37 ± 4.83 mAs and 2.34 ± 0.54 mAs, respectively. No postoperative complications were reported in either group. The IPG implantation rates were not different between the two groups.

Conclusion

The 3D printing template for SNM can help us to perform accurate and quick punctures into the target sacral foramina, reduce X‐ray exposure, and shorten the operation time. For patients with obesity, sacral variation, sacral bone fractures or losses and for patients who are unable to tolerate the prone position during operation, use of the 3D printing template is recommended.
Assessing the association between subsistence strategies and the timing of weaning among indigenous archaeological populations of the Caribbean
Authors: Chinique de Armas Yadira , Pestle William
Published: July 2018

Human breastfeeding is a biocultural process shaped by the interaction of numerous biological, cultural, economic, and social factors. Although previous studies have found that a society's subsistence economy alone does not determine weaning timing, subsistence may still have a profound effect on weaning food choices. This paper analyses nitrogen and carbon stable isotopes in bone collagen and apatite of individuals from six precolonial Caribbean sites grouped into four subsistence categories: Hunter‐Fisher‐Gatherers (Cueva del Perico I and Cueva Calero, Cuba), Horticulturalists (Canímar Abajo, Cuba), Agriculturalists from the Antilles (Paso del Indio, Puerto Rico), and Agriculturalists of Mesoamerica (Marco Gonzalez and San Pedro, Belize) in order to explore how subsistence economy affected the different groups' breastfeeding and weaning practices. Ages for the start and the end of weaning, and the isotopic characteristics of possible food sources used as supplements during the weaning process, were assessed using the Bayesian probability model “Weaning Age Reconstruction with Nitrogen isotopes.” Model results indicate (a) a major dietary change around 2 years of age for most of the study populations, (b) that supplements seem to have been introduced into nonadults diet at earlier ages than has been observed in ethnographic populations of the area, (c) no direct correlation between the start of weaning and the availability of cultigens, but (d) that groups that had access to cultigens would appear to have weaned their children using foods with lower nitrogen isotope values, suggesting that plants (likely domesticates) may have had an important role as weaning foods.
Noncovalent interactions between O6‐corona[6]arene nanorings and fullerenes C60 and C70: atypical ring ball‐shaped host‐guest systems
Authors: Yuan Kun , Zhao Rui‐Sheng , Li Meng‐Yang , Liu Yan‐Zhi , Yuan Zhao , Zhao Sheng‐Dun , Zhao Xiang
Published: July 2018

The host‐guest complexes formed with quasi‐triangle‐shaped O6‐corona[3]arene[3]tetrazine (T) or O6‐corona[3]arene[3]pyridazine (P) nanorings as hosts and sphere‐like fullerene C60 or C70 as guests were investigated by density functional theory calculations with solvent effect (toluene, polarizable continuum model) being taken into account. Although the triangle‐shaped host has no geometric advantage for the fullerene recognition, the stable P@C60 (C70) and T@C70 have been experimentally detected. Therefore, on the point view of geometry features, O6‐corona[6]arenes@C60 (C70) can be regarded as a kind of atypical nano‐sized host‐guest systems. The geometry optimizations showed that fullerenes are not deeply encapsulated into the cavity of hosts O6‐corona[6]arenes but in a floating position on the cavities of hosts. The correlation between the binding energy (ΔEcp) and cavity size of the host manifests that the steric effect between host and guest is the decisive factor to determine the thermodynamic stability. The thermodynamic information indicates that the host‐guest binding processes are exothermic, enthalpy driven, and entropy opposed. Qualitative analysis based on the frontier orbital features shows that the recognition contributions brought by electron effect of charge transfer stabilization between the fullerene and the O6‐corona[6]arene nanorings can be basically excluded. Fluorescence emission spectroscopy of the free O6‐corona[6]arene molecules and their host‐guest complexes formed with fullerenes (C60 or C70) were simulated by using time‐dependent density functional theory. Additionally, the host‐guest interaction regions were detected and visualized in real space based on the electron density and reduced density gradient. Furthermore, Hirshfeld surface analysis was used for the investigation on the O6‐corona[6]arenes@C60 (C70) host‐guest interactions.
XPS and ATR‐FTIR study on chemical modifications of cold atmospheric plasma (CAP) operated in air on the amino acids L‐proline and trans‐4‐Hydroxy‐l‐proline
Authors: Scheglov Anna , Helmke Andreas , Loewenthal Leander , Ohms Gisela , Vioel Wolfgang
Published: July 2018

Amino acids L‐proline and trans‐4‐Hydroxy‐l‐proline were exposed to cold atmospheric plasma (CAP) generated by dielectric barrier discharge and operated in ambient air at dry conditions. Surface analysis reveals an oxygenation of both amino acids the degree of which is dependent on treatment time. New or NO2 groups are attached to the surfaces. Proline and hydroxyproline respond differently to the cold atmospheric plasma, proline being more prone to ring opening, fragmentation of the molecule, and attachment of COH and CO groups. Aging experiments show that plasma mediated attachment of new functional groups is, to a great degree, reversible over time.
Partner market opportunities and union formation over the life course—A comparison of different measures
Authors: Eckhard Jan , Stauder Johannes
Published: July 2018

Even in the online dating era, individuals will seek intimate partners who live physically nearby. This paper considers the validity of different partner market measures in German NUTS‐3 regions; the often used sex ratio is contrasted with different versions of the availability ratio (AR) and versions of the partner market density (PMD). The paper discusses (a) how conceptional aspects of the partner market are reflected in the various indicators. Using aggregated population data provided by German statistical offices, (b) the partner market in Germany is described as measured by the different partner market indicators. Linking them to micro‐level data from the German Socio‐economic Panel, the paper (c) compares the effects of the various partner market measures on union formation. A simple sex ratio does not show variance over the life course or between cohorts, nor does it determine the rate of couple formation. The AR and PMD reveal more plausible distributions by age and cohort and higher criterion validity, especially when accounting for availableness according to marital status. With regard to men, the AR demonstrates the strongest impact on union formation; with regard to women, PMD seems more important.
Long‐term sand dune spatio‐temporal dynamics and endemic plant habitat extent in the Athabasca sand dunes of northern Saskatchewan
Authors: Attanayake Anjika U. , Xu Dandan , Guo Xulin , Lamb Eric G.
Published: July 2018

The Athabasca sand dunes in northern Saskatchewan and north‐east Alberta are a unique landscape of moving sand that hosts nine narrowly distributed endemic vascular plant taxa. We modeled the extent of habitat for each species, corresponding dune morphologies in species habitat, spatial and temporal variation in dune environments, and rates of woody vegetation encroachment at dune boundaries to support an assessment of long‐term threats for the Athabasca endemic dune flora. Landsat images were used to maximize the time spans and areal coverage of the study. The Athabasca sand dunes are currently active and characterized morphologically by crescentic ridge and morphodynamically by transverse form dunes. Longitudinal sand movement parallel to the dune axis resulted in the creation of new dune areas along the east and south‐east boundaries of the dune fields at a rate of 0.14 km2 year−1. Forest succession along the western boundaries of the dune fields resulted at an annual dune loss of 1.98 km2 year−1. The net extent of dune stabilization between 1985 and 2014 was 53.76 km2 or nearly 20 percent of the total open sand dune extent. All habitat modeling methods showed robust performance (>0.5 AUC), with the best performance in most cases from generalized linear models. Estimated total available/occupied habitat was comparatively low for the least abundant species Achillea millefolium (38.92 km2) and Armeria maritima (48.82 km2), and of those areas 53.5% and 16.29%, respectively, are influenced by dune stabilization. Continuing stabilization of the Athabasca sand dunes region may present conservation concerns for these narrowly distributed endemic taxa.
A Bioisosteric and Scaffold Hopping Approach for the Design and Synthesis of Double Ring Replacement Analogues of 4‐Aryl‐4H‐Chromenes and in silico Tubulin Inhibitor Studies
Authors: Kottha Thirumalaswamy , Gnanasambandam Vasuki
Published: July 2018

An eco‐friendly reaction protocol was developed for the synthesis of heterocyclic hybrid scaffolds through bioisosteric replacement and scaffold hopping approach. The isosteric analogues of salicylaldehyde were designed, identified/synthesized and employed in a three component reaction to afford bioisosteric analogues of 4‐aryl‐4H‐chromenes. Thus central core swapping of benzene‐pyridine/pyrazole ring on 4‐aryl‐4H‐chromenes was achieved under simple one‐pot reaction conditions and easy work‐up. Docking studies show that almost all the compounds possess good binding affinities at the colchicine binding site of tubulin.
Kosmotropes Perturbation and Ambiphilic Dual Activation: Responsible Features for the Construction of C‐N Bond towards the Synthesis of Quinazolin‐4(3H)‐ones in Water
Authors: Dandia Anshu , Sharma Ruchi , Indora Aayushi , Parewa Vijay
Published: July 2018

A novel water assisted strategy has been developed for the synthesis of quinazolinones by the reaction of o‐aminobenzamides 1 with benzyl alcohols 2 using NaCl in regioselective manner under microwave radiation (MW). NaCl and water plays an unprecedented and vital role in the reaction. NaCl create more space for the reactants in aqueous media and bring them in very close proximity for C−N bond formation through “kosmotropes perturbation”. There is no need of any metal, ligand and base for further activation of the reactants in the reaction because water trigger the reaction via “ambiphilic dual activation” of reactants through hydrogen bond accepter and donor ability in the pertinent C−N bond forming steps in the reaction. This “kosmotropes perturbation” and “ambiphilic dual activation” is the accountable attribute for making a new water‐assisted strategy. Several controlled experiments have been carried out to establish the suitable mechanism and stipulation of the reactions. The process illustrated significant selectivity for quinazolinones over dihydrogenated quinazolinones.
Role of the Feed Gas on the Selective Catalytic Dehydrogenation of Benzyl Alcohol over Cu/Hydrotalcite Catalyst
Authors: Gurram Venkata Ramesh Babu , Enumula Siva Sankar , Kondeboina Murali , Koppadi Kumara Swamy , Burri David Raju , Kamaraju Seetha Rama Rao
Published: July 2018

The present work highlights the utilization of CO2 as feed gas for the catalytic dehydrogenation of benzyl alcohol to benzaldehyde over supported Cu catalysts in continuous process. Powder X‐Ray Diffraction (XRD) patterns, N2O pulse chemisorption results, H2‐Temperature Programmed Reduction (H2‐TPR) profiles and Transmission Electron Microscopy (TEM) analysis suggests that Cu/hydrotalcite possess high dispersion with small Cu atoms. Due to the united effects of high metal dispersion and bifunctional acid base properties (as evidenced by Temperature Programmed Desorption (TPD) of CO2 and NH3), Cu/hydrotalcite catalyst offers better activity than Cu/Al2O3 and Cu/MgO. The presence of CO2 promotes reverse water gas shift reaction by consuming the in‐situ generated H2 in dehydrogenation process and maintains stable benzaldehyde selectivity. Whereas the presence of N2 promotes the disproportionation reaction and leads to decrease in benzaldehyde selectivity.
Direct Synthesis of Methylene‐Bridged Bis‐biaryl Carboxylates via Cascade Suzuki Coupling and CH2Cl2‐Based Bis‐esterification
Authors: Xiong Jin , Zhong Guofeng , Zou Lianghua , Liu Yunyun
Published: July 2018

The multicomponent reactions of iodobenzoic acids, aryl boronic acids, and dichloromethane (DCM) have been designed for the synthesis of various methylene‐bridged bis‐biaryl functionalized carboxylates. Under the catalysis of Pd(OAc)2, the formation of the products involves the cascade Suzuki coupling and CH2Cl2‐base bis‐esterification. The present work offers a direct and practical route to the synthesis of novel carboxylate scaffolds with extended diversity.
Switching Selectivity in the Hydrogen Transfer Reduction of Furfural
Authors: Scotti Nicola , Zaccheria Federica , Bisio Chiara , Vittoni Chiara , Ravasio Nicoletta
Published: July 2018

Supported Cu catalysts and bare inorganic oxides have been tested in the reduction of furfural to furfuryl alcohol under hydrogen transfer reaction conditions by using butanol as a donor. Bare oxides like zirconia and alumina were found to be more active than the corresponding supported catalysts and in particular high surface Zirconia gave a quantitative transformation of the aldehyde into alcohol in 2,5 h at 140 °C according to a pure Meerwein‐Ponndorf‐Verley mechanism. Competitive dehydrogenation of the alcohol formed on the surface of Cu catalysts strongly reduces their activity although selectivity to alcohols on zirconia and alumina supported catalysts keeps very high. On the other hand catalysts with a well‐defined Lewis acid character such as highly dispersed Zirconia on Silica allowed to obtain up to 64% yield in 2‐butyl‐furfuryl‐ether under the same conditions.
SNS versus SNN Pincer Ligands: Electrochemical Studies and Their Palladium(II) Complexes as Electro‐Catalyst for Proton Reduction
Authors: Lawrence Mark A. W. , Mulder Willem H.
Published: July 2018

Electrochemical measurements on pincer ligands bis‐N‐(2,5‐dimethoxyphenyl)pyridine‐2,6‐dicarbothioamide (pdcta) and 6‐(4,7‐dimethoxy‐2‐benzothiazolyl)‐N‐(2,5‐dimethoxyphenyl)‐2‐pyridinecarbothioamide (pbcta) in N,N‐dimethylformamide (DMF) and dimethylsulfoxide (DMSO) on a glassy carbon working electrode revealed sulfur centred electrochemical processes. Spectroscopic, elemental and electrochemical analyses indicated that pdcta coordinated to Pd(II) via a κ3‐SNS mode to give 1 whereas pbcta coordinated via a κ3‐SNN mode to give 2. Electrochemical measurements in DMF indicated that the reduction of Pd(II)→Pd(0) proceeded in a concerted manner in the 2, whereas reduction was resolved into the Pd(II)→Pd(I)→Pd(0) in the case of 1. In the presence of p‐toluenesulfonic acid, both palladium complexes displayed electro‐catalytic proton reduction in DMF, with associated overpotentials calculated to be 97 mV and 156 mV for 1 and 2, respectively. The data suggests that the κ3‐SNS pincer ligand enhances the activity of the Pd(II) towards proton reduction relative to 1.
Metallic MoS2 for High Performance Energy Storage and Energy Conversion
Authors: Jiao Yucong , Hafez Ahmed M. , Cao Daxian , Mukhopadhyay Alolika , Ma Yi , Zhu Hongli
Published: July 2018

Metallic phase 2D molybdenum disulfide (MoS2) is an emerging class of materials with remarkably higher electrical conductivity and catalytic activities. The goal of this study is to review the atomic structures and electrochemistry of metallic MoS2, which is essential for a wide range of existing and new enabling technologies. The scope of this paper ranges from the atomic structure, band structure, electrical and optical properties to fabrication methods, and major emerging applications in electrochemical energy storage and energy conversion. This paper also thoroughly covers the atomic structure–properties–application relationships of metallic MoS2. Understanding the fundamental properties of these structures is crucial for designing and manufacturing products for emerging applications. Today, a more holistic understanding of the interplay between the structure, chemistry, and performance of metallic MoS2 is advancing actual applications of this material. This new level of understanding also enables a myriad of new and exciting applications, which motivated this review. There are excellent reviews already on the traditional semiconducting MoS2, and this review, for the first time, focuses on the uniqueness of conducting metallic MoS2 for energy applications and offers brand new materials for clean energy application.
Three‐Layered Hollow Nanospheres Based Coatings with Ultrahigh‐Performance of Energy‐Saving, Antireflection, and Self‐Cleaning for Smart Windows
Authors: Yao Lin , Qu Zhe , Pang Zili , Li Jing , Tang Siyao , He Junhui , Feng Lili
Published: July 2018

In this study, a well‐controlled interfacial engineering method for the synthesis of SiO2/TiO2/VO2 three‐layered hollow nanospheres (TLHNs) and TLHNs‐based multifunctional coatings is reported. The as‐prepared coatings allow for an outstanding integration of thermochromism from the outer VO2(M) layer, photocatalytic self‐cleaning capability from the middle TiO2(A) layer, and antireflective property from internal SiO2 HNs. The TLHNs coatings exhibit excellent optical performance with ultrahigh luminous transmittance (Tlum‐l = 74%) and an improved solar modulation ability (ΔTsol = 12%). To the best knowledge, this integrated optical performance is the highest ever reported for TiO2/VO2‐based thermochromic coatings. An ingenious computation model is proposed, which allows the neff of nanostructured coatings to be rapidly obtained. The experimental and calculated results reveal that the unique three‐layered structure significantly reduces the refractive index (from 2.25 to 1.33 at 600 nm) and reflectance (Rave, from 22.3 to 5.3%) in the visible region as compared with dense coatings. Infrared thermal imaging characterization and self‐cleaning tests provide valid evidence of SiO2/TiO2/VO2 TLHNs coatings' potential for energy‐saving and self‐cleaning smart windows. The exciting inexpensive and universal fabrication process for well‐defined structures may inspire various developments in processable and multifunctional devices.
Various Structures of 2D Transition‐Metal Dichalcogenides and Their Applications
Authors: Wei Zhongming , Li Bo , Xia Congxin , Cui Yu , He Jun , Xia Jian‐Bai , Li Jingbo
Published: July 2018

2D transition‐metal dichalcogenides (TMDs), which exhibit fascinating and fantastic properties, have promising applications in future electronic devices and photoelectric devices. Here, the recent research on 2D TMDs is summarized, including single components, 2D doped TMDs, and 2D van der Waals heterostructures. The physical picture, synthetic methods, and optoelectronic properties of these 2D materials are comprehensively described. Opportunities and emerging applications of 2D materials in the future are briefly discussed.
Advances in Flexible and Wearable Energy‐Storage Textiles
Authors: Liu Zhuoxin , Mo Funian , Li Hongfei , Zhu Minshen , Wang Zifeng , Liang Guojin , Zhi Chunyi
Published: July 2018

Considerable attention has been drawn to flexible and wearable energy‐storage devices due to the blooming of portable and wearable electronics in recent years. However, huge challenges are yet to be addressed before the need of both high flexibility and high performance can be met. With many desired features for wearable applications, textiles have become a growing research frontier where scientific views from various fields collide, sparking new ideas. Here, recent research progress in energy‐storage textiles (ESTs), in which textiles are employed to enhance either electrochemical performance or flexibility and wearability, is summarized. The research of ESTs is mainly divided into three parts, with a focus on supercapacitors, lithium‐ion batteries (LIBs), and some other representative battery systems, respectively. Electrode preparation, cell assembly, device performance, and the remaining challenges are discussed in detail, aiming to provide insights for future development.
Automatic requirements extraction, analysis, and graph representation using an approach derived from computational linguistics
Authors: Mokammel Faisal , Coatanéa Eric , Coatanéa Joonas , Nenchev Vladislav , Blanco Eric , Pietola Matti
Published: July 2018

The quality of requirements is fundamental in engineering projects. Requirements are usually expressed partly or totally in a natural language (NL) format and come from different documents. Their qualities are difficult to analyze manually, especially when hundreds of thousands of them have to be considered. The assistance of software tools is becoming a necessity. In this article, the goal was to develop a set of metrics supported by NL processing (NLP) methods supporting different types of analysis of requirements and especially the dependencies between requirements. An NLP approach is used to extract requirements from text; to analyze their quality, links, similarities, and contradictions; and to cluster them automatically. The analysis framework includes different combinations of methods such as cosine similarity, singular value decomposition, and K‐means clustering. One objective is to assess the possible combinations and their impacts on detections to establish optimal metrics. Three case studies exemplify and support the validation of the work. Graphs are used to represent the automatically clustered requirements, as well as similarities and contradictions. A new contradiction analysis process that includes a rules‐based approach is proposed. Finally, the combined results are presented as graphs, which unveil the semantic relationships between requirements. Subsection 4.8 compares the results provided by the tool and the results obtained from experts. The proposed methodology and network presentation not only support the understanding of the semantics of the requirements but also help requirements engineers to review the interconnections and consistency of requirements systems and manage traceability. The approach is valuable during the early phases of projects when requirements are evolving dynamically and rapidly.