Local environment of Nitrogen in GaN{y}As{1-y} epilayers on GaAs (001) studied using X-ray absorption near edge spectroscopy

X-ray absorption near-edge spectroscopy (XANES) is used to study the N environment in bulk GaN and in GaN{y}As{1-y} epilayers on GaAs (001), for y \~5%. Density-functional optimized structures were used to predict XANES via multiple-scattering theory. We obtain striking agreement for pure GaN. An alloy model with nitrogen pairs on Ga accurately predicts the threshold energy, the width of the XANES ``white line'', and features above threshold, for the given X-ray polarization. The presence of N-pairs may point to a role for molecular N_2 in epitaxial growth kinetics.Comment: Four pages (PRL style) with two figure

The TimeGeo modeling framework for urban motility without travel surveys

Well-established fine-scale urban mobility models today depend on detailed but cumbersome and expensive travel surveys for their calibration. Not much is known, however, about the set of mechanisms needed to generate complete mobility profiles if only using passive datasets with mostly sparse traces of individuals. In this study, we present a mechanistic modeling framework (TimeGeo) that effectively generates urban mobility patterns with resolution of 10 min and hundreds of meters. It ties together the inference of home and work activity locations from data, with the modeling of flexible activities (e.g., other) in space and time. The temporal choices are captured by only three features: the weekly home-based tour number, the dwell rate, and the burst rate. These combined generate for each individual: (i) stay duration of activities, (ii) number of visited locations per day, and (iii) daily mobility networks. These parameters capture how an individual deviates from the circadian rhythm of the population, and generate the wide spectrum of empirically observed mobility behaviors. The spatial choices of visited locations are modeled by a rank-based exploration and preferential return (r-EPR) mechanism that incorporates space in the EPR model. Finally, we show that a hierarchical multiplicative cascade method can measure the interaction between land use and generation of trips. In this way, urban structure is directly related to the observed distance of travels. This framework allows us to fully embrace the massive amount of individual data generated by information and communication technologies (ICTs) worldwide to comprehensively model urban mobility without travel surveys

Monitoring a PGD solver for parametric power flow problems with goal-oriented error assessment

This is the peer reviewed version of the following article: [García-Blanco, R., Borzacchiello, D., Chinesta, F., and Diez, P. (2017) Monitoring a PGD solver for parametric power flow problems with goal-oriented error assessment. Int. J. Numer. Meth. Engng, 111: 529–552. doi: 10.1002/nme.5470], which has been published in final form at http://onlinelibrary.wiley.com/doi/10.1002/nme.5470/full. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Self-Archiving.The parametric analysis of electric grids requires carrying out a large number of Power Flow computations. The different parameters describe loading conditions and grid properties. In this framework, the Proper Generalized Decomposition (PGD) provides a numerical solution explicitly accounting for the parametric dependence. Once the PGD solution is available, exploring the multidimensional parametric space is computationally inexpensive. The aim of this paper is to provide tools to monitor the error associated with this significant computational gain and to guarantee the quality of the PGD solution. In this case, the PGD algorithm consists in three nested loops that correspond to 1) iterating algebraic solver, 2) number of terms in the separable greedy expansion and 3) the alternated directions for each term. In the proposed approach, the three loops are controlled by stopping criteria based on residual goal-oriented error estimates. This allows one for using only the computational resources necessary to achieve the accuracy prescribed by the end- user. The paper discusses how to compute the goal-oriented error estimates. This requires linearizing the error equation and the Quantity of Interest to derive an efficient error representation based on an adjoint problem. The efficiency of the proposed approach is demonstrated on benchmark problems.Peer ReviewedPostprint (author's final draft

Frequency of the dopamine receptor D3 (rs6280) vs. opioid receptor µ1 (rs1799971) polymorphic risk alleles in patients with opioid use disorder: A preponderance of dopaminergic mechanisms?

While opioids are a powerful class of drugs that inhibit transmission of pain signals, their use is tarnished by the current epidemic of opioid use disorder (OUD) and overdose deaths. Notwithstanding published reports, there remain gaps in our knowledge of opioid receptor mechanisms and their role in opioid seeking behavior. Thus, novel insights into molecular, neurogenetic and neuropharmacological bases of OUD are needed. We propose that an addictive endophenotype may not be entirely specific to the drug of choice but rather may be generalizable to altered brain reward circuits impacting net mesocorticolimbic dopamine release. We suggest that genetic or epigenetic alterations across dopaminergic reward systems lead to uncontrollable self-administration of opioids and other drugs. For instance, diminished availability via knockout of dopamine D3 receptor (DRD3) increases vulnerability to opioids. Building upon this concept via the use of a sophisticated polymorphic risk analysis in a human cohort of chronic opioid users, we found evidence for a higher frequency of polymorphic DRD3 risk allele (rs6280) than opioid receptor µ1 (rs1799971). In conclusion, while opioidergic mechanisms are involved in OUD, dopamine-related receptors may have primary influence on opioid-seeking behavior in African Americans. These findings suggest OUD-targeted novel and improved neuropharmacological therapies may require focus on DRD3-mediated regulation of dopaminergic homeostasis

A Compensatory Mutation Provides Resistance to Disparate HIV Fusion Inhibitor Peptides and Enhances Membrane Fusion

Fusion inhibitors are a class of antiretroviral drugs used to prevent entry of HIV into host cells. Many of the fusion inhibitors being developed, including the drug enfuvirtide, are peptides designed to competitively inhibit the viral fusion protein gp41. With the emergence of drug resistance, there is an increased need for effective and unique alternatives within this class of antivirals. One such alternative is a class of cyclic, cationic, antimicrobial peptides known as θ-defensins, which are produced by many non-human primates and exhibit broad-spectrum antiviral and antibacterial activity. Currently, the θ-defensin analog RC-101 is being developed as a microbicide due to its specific antiviral activity, lack of toxicity to cells and tissues, and safety in animals. Understanding potential RC-101 resistance, and how resistance to other fusion inhibitors affects RC-101 susceptibility, is critical for future development. In previous studies, we identified a mutant, R5-tropic virus that had evolved partial resistance to RC-101 during in vitro selection. Here, we report that a secondary mutation in gp41 was found to restore replicative fitness, membrane fusion, and the rate of viral entry, which were compromised by an initial mutation providing partial RC-101 resistance. Interestingly, we show that RC-101 is effective against two enfuvirtide-resistant mutants, demonstrating the clinical importance of RC-101 as a unique fusion inhibitor. These findings both expand our understanding of HIV drug-resistance to diverse peptide fusion inhibitors and emphasize the significance of compensatory gp41 mutations. © 2013 Wood et al

Effects of electron beam irradiation on the thermal properties of scrap polytetrafluoroethylene

This study is focused on analyzing the effects of electron beam (EB) irradiation at high doses and normal atmospheric conditions on the thermal stability of scrap polytetrafluoroethylene (PTFE) solid to facilitate the recycling process of the material by grinding it into micro-powder additives for various applications. In this work, PTFE scrap with thickness not exceeding 1 mm was irradiated in doses between 0 - 1500 kGy using an electron beam accelerator machine (EBM) with a voltage energy of 3 MeV and current of 10 mA and grinded into powder by using a laboratory mill. The changes in morphology of the grinded powder, crystallinity and thermal properties of PTFE with increasing irradiation dose was studied by using scanning electron microscopy (SEM), X-ray diffraction (XRD) analysis, thermogravimetric analysis (TGA) and differential scanning calorimetry (DSC). The photomicrographs obtained from SEM showed that the particle size of the grinded micro-powder decreases with increasing irradiation dose with best results observed at 1500 kGy dose. DSC analysis showed that the crystallization temperature (Tc) and melting temperature (Tm) decreases with increasing irradiation doses as a result of lower molecular weight. XRD analysis of the irradiated PTFE indicated that the intensity of the peak had increased with increasing doses of irradiation due to the increase in crystallinity of the material. The distinctly shorter derivative thermogravimetric (DTG) peak height at 1500 kGy shows higher rate of mass loss at that dose due to the rapid loss of mechanical properties caused by degradation

Effect of bending test on the performance of CdTe solar cells on flexible ultra-thin glass produced by MOCVD

The development of lightweight and flexible solar modules is highly desirable for high specific power applications, building integrated photovoltaics, unmanned aerial vehicles and space. Flexible metallic and polyimide foils are frequently used, but in this work an alternative substrate with attractive properties, ultra-thin glass (UTG) has been employed. CdTe solar cells with average efficiency reaching 14.7% AM1.5G efficiency have been produced on UTG of 100 μm thickness. Little has been reported on the effects on PV performance when flexed, so we investigated the effects on J-V parameters when the measurements were performed in 40 mm and 32 mm bend radius, and in a planar state before and after the bend curvature was applied. The flat J-V measurements after 32 mm bending test showed some improvement in efficiency, Voc and FF, with values higher than the first measurement in a planar state. In addition, two CdTe solar cells with identical initial performance were subjected to 32 mm static bending test for 168 hours, the results showed excellent uniformity and stability and no significant variation on J-V parameters was observed. External quantum efficiency and capacitance voltage measurements were performed and showed no significant change in spectral response or carrier concentration. Residual stress analysis showed that no additional strain was induced within the film after the bending test and that the overall strain was low. This has demonstrated the feasibility of using CdTe solar cells on UTG in new applications, when a curved module is required without compromising performance

Comparing factors affecting commencement and cessation of betel quid chewing behavior in Taiwanese adults

<p>Abstract</p> <p>Background</p> <p>Betel quid is the fourth most common used substance in the world after tobacco, alcohol and caffeine. Although factors related to betel quid chewing or cessation of behaviors were reported previously, few studies simultaneously compared both behaviors in the same population. In addition, it is essential to consider time-to-event concept, since the chance of developing or stopping habit may vary over time. The purpose of this study was to compare the risk factors for commencement and cessation of betel quid chewing behaviors in a time-to-event setting.</p> <p>Methods</p> <p>A stratified multi-stage cluster sampling with selection probabilities proportional to size (PPS) was designed for Taiwanese adults with aged 18 years old and above. Kaplan-Meier estimates and Cox proportional hazard regression models were used to compare and calculate the hazard rate ratios for related factors to commencement or cessation of chewing habits.</p> <p>Results</p> <p>In Taiwan, men had a higher betel quid chewing rate (M: 20.9%, W: 1.2%), but woman chewers had a lower cessation rate (M: 27.5%, W: 12.7%). The hazard rate ratio (HRR) of having chewing habit changed from 4.22 (men vs women) univariately to 1.38 multivariablely, which indicated gender differences were confounded by other factors. In multivariable analysis, the risk factors of gender, education and ethnicity were significantly associated with both starting and cessation of betel quid chewing behavior. The factors of occupation, cigarette smoking and alcohol drinking were only associated with starting habit.</p> <p>Conclusion</p> <p>Commencement or cessation of chewing behavior involves a scenario of time, hence it is preferable to use a time-to-event approach for the comparison. The cessation rates of betel quid chewing were decreasingly associated with the daily consumption of betel quid. Hence, reducing of daily amount in betel quid cessation program may be associated with future stopping habit.</p

Rare variants in tenascin genes in a cohort of children with primary vesicoureteric reflux

Primary vesicoureteral reflux (PVUR) is the most common malformation of the kidney and urinary tract and reflux nephropathy is a major cause of chronic kidney disease in children. Recently, we reported mutations in tenascin XB (TNXB) as a cause of PVUR with joint hypermobility