bluuebunny/crossref_metadata_2025_split huggingface dataset:
Patient coping strategies in COPD across disease severity and quality of life: a qualitative study
Authors: Brien Sarah B , Lewith George T , Thomas Mike 
Published: September 2016

AbstractQuality of life (QoL) has a weak relationship with lung function (LF) impairment in COPD; some cope well despite poor LF, whereas others suffer disproportionate QoL impairment despite well-preserved LF. Adjuvant non-pharmacological interventions such as rehabilitation and psychological/behavioural support may help if acceptable and targeted appropriately, but they are under-used and sometimes declined by patients. This study aimed to explore and understand variations in experiences and coping strategies in patients with different severities of disease and disease-specific QoL. Thirty-four participants were purposively sampled across a spectrum of LF and QoL impairment, to cover a grid of sub-groups (‘very severe LF, good QoL’, moderate LF, poor QoL’ and so on). Semi-structured interviews, digitally recorded, were analysed by thematic analysis. Data saturation was achieved. Four themes emerged: symptom impact, coping strategies, coping challenges and support needs. Most of them described using multiple coping strategies, yet over half reported significant challenges coping with COPD, including psychological impact, non-acceptance of diagnosis and/or disease progression, effects of co-morbidities and inadequate self-management skills. Approximately half of the participants wanted further help, ideally non-pharmacological, across all LF impairment groups but mainly with lower QoL. Those with lower QoL additionally reported greater psychological distress and greater use of non-pharmacological support strategies where accessible. Patients who develop effective coping strategies have a better QoL independent of objective LF, whereas others cope poorly, are aware of this and report more use of non-pharmacological approaches. This study suggests that severely impaired QoL, irrelevant of lung function, is a powerful patient-centred indication to explore the positive benefits of psychological and behavioural support for distressed COPD patients.
Saddle point localization of molecular wavefunctions
Authors: Mellau Georg Ch. , Kyuberis Alexandra A. , Polyansky Oleg L. , Zobov Nikolai , Field Robert W. 
Published: September 2016

AbstractThe quantum mechanical description of isomerization is based on bound eigenstates of the molecular potential energy surface. For the near-minimum regions there is a textbook-based relationship between the potential and eigenenergies. Here we show how the saddle point region that connects the two minima is encoded in the eigenstates of the model quartic potential and in the energy levels of the [H, C, N] potential energy surface. We model the spacing of the eigenenergies with the energy dependent classical oscillation frequency decreasing to zero at the saddle point. The eigenstates with the smallest spacing are localized at the saddle point. The analysis of the HCN ↔ HNC isomerization states shows that the eigenstates with small energy spacing relative to the effective (v1,v3,ℓ) bending potentials are highly localized in the bending coordinate at the transition state. These spectroscopically detectable states represent a chemical marker of the transition state in the eigenenergy spectrum. The method developed here provides a basis for modeling characteristic patterns in the eigenenergy spectrum of bound states.
Addition of P3HT-grafted Silica nanoparticles improves bulk-heterojunction morphology in P3HT-PCBM blends
Authors: Garg Mohit , Padmanabhan Venkat 
Published: September 2016

AbstractWe present molecular dynamics simulations of a ternary blend of P3HT, PCBM and P3HT-grafted silica nanoparticles (SiNP) for applications in polymer-based solar cells. Using coarse-grained models, we study the effect of SiNP on the spatial arrangement of PCBM in P3HT. Our results suggest that addition of SiNP not only alters the morphology of PCBM clusters but also improves the crystallinity of P3HT. We exploit the property of grafted SiNP to self-assemble into a variety of anisotropic structures and the tendency of PCBM to preferentially adhere to SiNP surface, due to favorable interactions, to achieve morphologies with desirable characteristics for the active layer, including domain size, crystallinity of P3HT, and elimination of isolated islands of PCBM. As the concentration of SiNP increases, the number of isolated PCBM molecules decreases, which in turn improves the crystallinity of P3HT domains. We also observe that by tuning the grafting parameters of SiNP, it is possible to achieve structures ranging from cylindrical to sheets to highly interconnected network of strings. The changes brought about by addition of SiNP shows a promising potential to improve the performance of these materials when used as active layers in organic photovoltaics.
Study of the effect of excited state concentration on photodegradation of the p3ht polymer
Authors: Peters V. N. , Alexander Rohan , Peters D’Angelo A. , Noginov M. A. 
Published: September 2016

AbstractWe have studied photoinduced reduction of absorption and emission in p3ht, a semiconducting polymer, and found that the rate of photodegradation (destruction of the constituent thiophene rings) does not correlate with the luminescence intensity and, correspondingly, does not depend on the excited state concentration. This conclusion rules out Purcell enhancement of radiative decay rate as a possible explanation of the recently discovered reduction of the p3ht photodegradation rate in the vicinity of metallic substrates and lamellar metal-dielectric metamaterials.
Focused Ultrasound-Induced Blood-Brain Barrier Opening: Association with Mechanical Index and Cavitation Index Analyzed by Dynamic Contrast-Enhanced Magnetic-Resonance Imaging
Authors: Chu Po-Chun , Chai Wen-Yen , Tsai Chih-Hung , Kang Shih-Tsung , Yeh Chih-Kuang , Liu Hao-Li 
Published: September 2016

AbstractFocused ultrasound (FUS) with microbubbles can temporally open the blood-brain barrier (BBB), and the cavitation activities of microbubbles play a key role in the BBB-opening process. Previous attempts used contrast-enhanced magnetic resonance imaging (CE-MRI) to correlate the mechanical index (MI) with the scale of BBB-opening, but MI only partially gauged acoustic activities, and CE-MRI did not fully explore correlations of pharmacodynamic/pharmacokinetic behaviors. Recently, the cavitation index (CI) has been derived to serve as an indicator of microbubble-ultrasound stable cavitation, and may also serve as a valid indicator to gauge the level of FUS-induced BBB opening. This study investigates the feasibility of gauging FUS-induced BBB opened level via the two indexes, MI and CI, through dynamic contrast-enhanced (DCE)-MRI analysis as well as passive cavitation detection (PCD) analysis. Pharmacodynamic/pharmacokinetic parameters derived from DCE-MRI were characterized to identify the scale of FUS-induced BBB opening. Our results demonstrated that DCE-MRI can successfully access pharmacodynamic/pharmacokinetic BBB-opened behavior, and was highly correlated both with MI and CI, implying the feasibility in using these two indices to gauge the scale of FUS-induced BBB opening. The proposed finding may facilitate the design toward using focused ultrasound as a safe and reliable noninvasive CNS drug delivery.
Absence of localization in disordered two-dimensional electron gas at weak magnetic field and strong spin-orbit coupling
Authors: Su Ying , Wang C. , Avishai Y. , Meir Yigal , Wang X. R. 
Published: September 2016

AbstractThe one-parameter scaling theory of localization predicts that all states in a disordered two-dimensional system with broken time reversal symmetry are localized even in the presence of strong spin-orbit coupling. While at constant strong magnetic fields this paradigm fails (recall the quantum Hall effect), it is believed to hold at weak magnetic fields. Here we explore the nature of quantum states at weak magnetic field and strongly fluctuating spin-orbit coupling, employing highly accurate numerical procedure based on level spacing distribution and transfer matrix technique combined with one parameter finite-size scaling hypothesis. Remarkably, the metallic phase, (known to exist at zero magnetic field), persists also at finite (albeit weak) magnetic fields, and eventually crosses over into a critical phase, which has already been confirmed at high magnetic fields. A schematic phase diagram drawn in the energy-magnetic field plane elucidates the occurrence of localized, metallic and critical phases. In addition, it is shown that nearest-level statistics is determined solely by the symmetry parameter β and follows the Wigner surmise irrespective of whether states are metallic or critical.
Synergistic effect of tartaric acid with 2,6-diaminopyridine on the corrosion inhibition of mild steel in 0.5 M HCl
Authors: Qiang Yujie , Guo Lei , Zhang Shengtao , Li Wenpo , Yu Shanshan , Tan Jianhong 
Published: September 2016

AbstractThe inhibitive ability of 2,6-diaminopyridine, tartaric acid and their synergistic effect towards mild steel corrosion in 0.5 M HCl solution was evaluated at various concentrations using potentiodynamic polarization measurements, electrochemical impedance spectroscopy (EIS), and weight loss experiments. Corresponding surfaces of mild steel were examined by atomic force microscope (AFM), field emission scanning electron microscope (FE-SEM), energy dispersive X-ray spectroscopy (EDX), X-ray photoelectron spectroscopy (XPS) analysis. The experimental results are in good agreement and reveal a favorable synergistic effect of 2,6-diaminopyridine with tartaric acid, which could protect mild steel from corrosion effectively. Besides, quantum chemical calculations and Monte Carlo simulation were used to clarify the inhibition mechanism of the synergistic effect.
A novel insight into membrane fouling mechanism regarding gel layer filtration: Flory-Huggins based filtration mechanism
Authors: Lei Qian , Zhang Meijia , Shen Liguo , Li Renjie , Liao Bao-Qiang , Lin Hongjun 
Published: September 2016

AbstractThis study linked the chemical potential change to high specific filtration resistance (SFR) of gel layer, and then proposed a novel membrane fouling mechanism regarding gel layer filtration, namely, Flory-Huggins based filtration mechanism. A mathematical model for this mechanism was theoretically deduced. Agar was used as a model polymer for gel formation. Simulation of the mathematical model for agar gel showed that volume fraction of polymer and Flory-Huggins interaction parameter were the two key factors governing the gel SFR, whereas, pH and ionic strength were not related with the gel SFR. Filtration tests of gel layer showed that the total SFR value, effects of pH and ionic strength on the gel SFR well agreed with the perditions of model’s simulation, indicating the real occurrence of this mechanism and the feasibility of the proposed model. This mechanism can satisfactorily explain the extremely high SFR of gel layer, and improve fundamental insights into membrane fouling regarding gel layer filtration.
Simulation Study of CO2-EOR in Tight Oil Reservoirs with Complex Fracture Geometries
Authors: Zuloaga-Molero Pavel , Yu Wei , Xu Yifei , Sepehrnoori Kamy , Li Baozhen 
Published: September 2016

AbstractThe recent development of tight oil reservoirs has led to an increase in oil production in the past several years due to the progress in horizontal drilling and hydraulic fracturing. However, the expected oil recovery factor from these reservoirs is still very low. CO2-based enhanced oil recovery is a suitable solution to improve the recovery. One challenge of the estimation of the recovery is to properly model complex hydraulic fracture geometries which are often assumed to be planar due to the limitation of local grid refinement approach. More flexible methods like the use of unstructured grids can significantly increase the computational demand. In this study, we introduce an efficient methodology of the embedded discrete fracture model to explicitly model complex fracture geometries. We build a compositional reservoir model to investigate the effects of complex fracture geometries on performance of CO2 Huff-n-Puff and CO2 continuous injection. The results confirm that the appropriate modelling of the fracture geometry plays a critical role in the estimation of the incremental oil recovery. This study also provides new insights into the understanding of the impacts of CO2 molecular diffusion, reservoir permeability, and natural fractures on the performance of CO2-EOR processes in tight oil reservoirs.
Micro-bubble emission boiling with the cavitation bubble blow pit
Authors: Inada Shigeaki , Shinagawa Kazuaki , Illias Suhaimi Bin , Sumiya Hiroyuki , Jalaludin Helmisyah A. 
Published: September 2016

AbstractThe miniaturization boiling (micro-bubble emission boiling [MEB]) phenomenon, with a high heat removal capacity that contributes considerably to the cooling of the divertor of the nuclear fusion reactor, was discovered in the early 1980s. Extensive research on MEB has been performed since its discovery. However, the progress of the application has been delayed because the generation mechanism of MEB remains unclear. Reasons for this lack of clarity include the complexity of the phenomenon itself and the high-speed phase change phenomenon in which boiling and condensation are rapidly generated. In addition, a more advanced thermal technique is required to realize the MEB phenomenon at the laboratory scale. To the authors’ knowledge, few studies have discussed the rush mechanism of subcooled liquid to the heating surface, which is critical to elucidating the mechanism behind MEB. This study used photographic images to verify that the cavitation phenomenon spreads to the inside of the superheated liquid on the heating surface and thus clarify the mechanism of MEB.
Super flame-retardant lightweight rime-like carbon-phenolic nanofoam
Authors: Cheng Haiming , Hong Changqing , Zhang Xinghong , Xue Huafei , Meng Songhe , Han Jiecai 
Published: September 2016

AbstractThe desire for lightweight nanoporous materials with high-performance thermal insulation and efficient anti-ablation resistance for energy conservation and thermal protection/insulation has greatly motivated research and development recently. The main challenge to synthesize such lightweight materials is how to balance the relationship of low thermal conductivity and flame retardancy. Herein, we propose a new concept of lightweight “rime-like” structured carbon-phenolic nanocomposites to solve this problem, where the 3D chopped network-structured carbon fiber (NCF) monoliths are incorporated with nanoporous phenolic aerogel to retain structural and functional integrity. The nanometer-scaled porous phenolic (NP) was synthesized through polymerization-induced phase separation and ambient pressure drying using phenolic resin (PR) solution as reaction source, ethylene glycol (EG) as solvent and hexamethylenetetramine (HMTA) as catalyst. We demonstrate that the as-prepared NCF-NP nanocomposite exhibits with a low density of 0.25–0.35 g/cm3, low thermal conductivity of 0.125 Wm−1K−1 and outstanding flame retardancy exceeding 2000 °C under arc-jet wind tunnel simulation environment. Our results show that the synthesis strategy is a promising approach for producing nanocomposites with excellent high-temperature heat blocking property.
Chiral PCB 91 and 149 Toxicity Testing in Embryo and Larvae (Danio rerio): Application of Targeted Metabolomics via UPLC-MS/MS
Authors: Chai Tingting , Cui Feng , Yin Zhiqiang , Yang Yang , Qiu Jing , Wang Chengju 
Published: September 2016

AbstractIn this study, we aimed to investigate the dysfunction of zebrafish embryos and larvae induced by rac-/(+)-/(−)- PCB91 and rac-/(−)-/(+)- PCB149. UPLC-MS/MS (Ultra-performance liquid chromatography coupled with mass spectrometry) was employed to perform targeted metabolomics analysis, including the quantification of 22 amino acids and the semi-quantitation of 22 other metabolites. Stereoselective changes in target metabolites were observed in embryos and larvae after exposure to chiral PCB91 and PCB149, respectively. In addition, statistical analyses, including PCA and PLS-DA, combined with targeted metabolomics were conducted to identify the characteristic metabolites and the affected pathways. Most of the unique metabolites in embryos and larvae after PCB91/149 exposure were amino acids, and the affected pathways for zebrafish in the developmental stage were metabolic pathways. The stereoselective effects of PCB91/149 on the metabolic pathways of zebrafish embryos and larvae suggest that chiral PCB91/149 exposure has stereoselective toxicity on the developmental stages of zebrafish.
Diverse ruthenium nitrides stabilized under pressure: a theoretical prediction
Authors: Zhang Yunkun , Wu Lailei , Wan Biao , Lin Yangzheng , Hu Qingyang , Zhao Yan , Gao Rui , Li Zhiping , Zhang Jingwu , Gou Huiyang 
Published: September 2016

AbstractFirst-principles calculations were performed to understand the structural stability, synthesis routes, mechanical and electronic properties of diverse ruthenium nitrides. RuN with a new I-4m2 symmetry stabilized by pressure is found to be energetically preferred over the experimental NaCl-type and ZnS-type ones. The Pnnm-RuN2 is found to be stable above 1.1 GPa, in agreement with the experimental results. Specifically, new stoichiometries like RuN3 and RuN4 are proposed firstly to be thermodynamically stable, and the dynamical and mechanical stabilities of the newly predicted structures have been verified by checking their phonon spectra and elastic constants. A phase transition from P4/mmm-RuN4 to C2/c-RuN4 is also uncovered at 23.0 GPa. Drawn from bonding and band structure analysis, P4/mmm-RuN4 exhibits semi-metal-like behavior and becomes a semiconductor for the high-pressure C2/c-RuN4 phase. Meanwhile the P21/c-RuN3 shows metallic feature. Highly directional covalent N-N and Ru-N bonds are formed and dominating in N-enriched Ru nitrides, making them promising hard materials.
Analysis of long non-coding RNA expression profiles in pancreatic ductal adenocarcinoma
Authors: Fu Xue-Liang , Liu De-Jun , Yan Ting-Ting , Yang Jian-Yu , Yang Min-Wei , Li Jiao , Huo Yan-Miao , Liu Wei , Zhang Jun-Feng , Hong Jie , Hua Rong , Chen Hao-Yan , Sun Yong-Wei 
Published: September 2016

AbstractPancreatic ductal adenocarcinoma (PDAC) remains one of the most aggressive and lethal malignancies. Long non-coding RNAs (lncRNAs) are a novel class of non-protein-coding transcripts that have been implicated in cancer biogenesis and prognosis. By repurposing microarray probes, we herein analysed the lncRNA expression profiles in two public PDAC microarray datasets and identified 34 dysregulated lncRNAs in PDAC. In addition, the expression of 6 selected lncRNAs was confirmed in Ren Ji cohort and pancreatic cell lines, and their association with 80 PDAC patients’ clinicopathological features and prognosis was investigated. Results indicated that AFAP1-AS1, UCA1 and ENSG00000218510 might be involved in PDAC progression and significantly associated with overall survival of PDAC. UCA1 and ENSG00000218510 expression status may serve as independent prognostic biomarkers for overall survival of PDAC. Gene set enrichment analysis (GSEA) analysis suggested that high AFAP1-AS1, UCA1 and low ENSG00000218510 expression were correlated with several tumorigenesis related pathways. Functional experiments demonstrated that AFAP1-AS1 and UCA1 were required for efficient invasion and/or proliferation promotion in PDAC cell lines, while ENSG00000218510 acted the opposite. Our findings provide novel information on lncRNAs expression profiles which might be beneficial to the precise diagnosis, subcategorization and ultimately, the individualized therapy of PDAC.
Difference in leaf water use efficiency/photosynthetic nitrogen use efficiency of Bt-cotton and its conventional peer
Authors: Guo Ruqing , Sun Shucun , Liu Biao 
Published: September 2016

AbstractThis study is to test the effects of Bt gene introduction on the foliar water/nitrogen use efficiency in cotton. We measured leaf stomatal conductance, photosynthetic rate, and transpiration rate under light saturation condition at different stages of a conventional cultivar (zhongmian no. 16) and its counterpart Bt cultivar (zhongmian no. 30) that were cultured on three levels of fertilization, based on which leaf instantaneous water use efficiency was derived. Leaf nitrogen concentration was measured to calculate leaf photosynthetic nitrogen use efficiency, and leaf δ13C was used to characterize long term water use efficiency. Bt cultivar was found to have lower stomatal conductance, net photosynthetic rates and transpiration rates, but higher instantaneous and long time water use efficiency. In addition, foliar nitrogen concentration was found to be higher but net photosynthetic rate was lower in the mature leaves of Bt cultivar, which led to lower photosynthetic nitrogen use efficiency. This might result from the significant decrease of photosynthetic rate due to the decrease of stomatal conductance. In conclusion, our findings show that the introduction of Bt gene should significantly increase foliar water use efficiency but decrease leaf nitrogen use efficiency in cotton under no selective pressure.
Tectonic and climatic impacts on the biota within the Red River Fault, evidence from phylogeography of Cycas dolichophylla (Cycadaceae)
Authors: Zheng Ying , Liu Jian , Gong Xun 
Published: September 2016

AbstractDramatic crustal deformation and river incision in Southwest China induced by the Indo-Asian collision have long been argued to contribute to the complicated landscapes, heterogeneous environment and abundant biodiversity in this region. However, biological impacts in promoting intraspecific phylogeographical subdivision and divergence along the Red River Fault zone (RRF) remain poorly understood. To investigate the possible biological effects of tectonic movements and environment variations within the RRF, the phylogeography of Cycas dolichophylla-an endemic but widely distributed Cycas in Southwest China and North Vietnam along the RRF were carried out based on four chloroplast DNA intergenic spacers (cpDNA), three nuclear DNA sequences (nDNA) and 16 simple sequence repeat variations (SSR). Two different phylogeographical patterns were detected: a Southwest-Northeast break across the RRF disclosed by chlorotypes and a China-Vietnam separation revealed by SSR. A Bayesian skyline plot from cpDNA data demonstrated a historical increasing, but a recent declining, dynamic in population size during the Pleistocene. Consequently, we infer it is the local environmental variation during Cenozoic that contributed to the complex landscape and microclimate mosaics, facilitating speciation and divergence of C. dolichophylla. Subsequently, the Quaternary climatic fluctuations coupled with human activities profoundly influenced the genetic structure and demographic history of this species.