M\"obius and twisted graphene nanoribbons: stability, geometry and electronic properties

Results of classical force field geometry optimizations for twisted graphene nanoribbons with a number of twists $N_t$ varying from 0 to 7 (the case $N_t$=1 corresponds to a half-twist M\"obius nanoribbon) are presented in this work. Their structural stability was investigated using the Brenner reactive force field. The best classical molecular geometries were used as input for semiempirical calculations, from which the electronic properties (energy levels, HOMO, LUMO orbitals) were computed for each structure. CI wavefunctions were also calculated in the complete active space framework taking into account eigenstates from HOMO-4 to LUMO+4, as well as the oscillator strengths corresponding to the first optical transitions in the UV-VIS range. The lowest energy molecules were found less symmetric than initial configurations, and the HOMO-LUMO energy gaps are larger than the value found for the nanographene used to build them due to electronic localization effects created by the twisting. A high number of twists leads to a sharp increase of the HOMO $\to$ LUMO transition energy. We suggest that some twisted nanoribbons could form crystals stabilized by dipolar interactions

M\"obius and twisted graphene nanoribbons: stability, geometry and electronic properties

Results of classical force field geometry optimizations for twisted graphene nanoribbons with a number of twists $N_t$ varying from 0 to 7 (the case $N_t$=1 corresponds to a half-twist M\"obius nanoribbon) are presented in this work. Their structural stability was investigated using the Brenner reactive force field. The best classical molecular geometries were used as input for semiempirical calculations, from which the electronic properties (energy levels, HOMO, LUMO orbitals) were computed for each structure. CI wavefunctions were also calculated in the complete active space framework taking into account eigenstates from HOMO-4 to LUMO+4, as well as the oscillator strengths corresponding to the first optical transitions in the UV-VIS range. The lowest energy molecules were found less symmetric than initial configurations, and the HOMO-LUMO energy gaps are larger than the value found for the nanographene used to build them due to electronic localization effects created by the twisting. A high number of twists leads to a sharp increase of the HOMO $\to$ LUMO transition energy. We suggest that some twisted nanoribbons could form crystals stabilized by dipolar interactions

Severe Obesity Shifts Metabolic Thresholds but Does Not Attenuate Aerobic Training Adaptations in Zucker Rats

Severe obesity affects metabolism with potential to influence the lactate and glycemic response to different exercise intensities in untrained and trained rats. Here we evaluated metabolic thresholds and maximal aerobic capacity in rats with severe obesity and lean counterparts at pre- and post-training. Zucker rats (obese: n = 10, lean: n = 10) were submitted to constant treadmill bouts, to determine the maximal lactate steady state, and an incremental treadmill test, to determine the lactate threshold, glycemic threshold and maximal velocity at pre and post 8 weeks of treadmill training. Velocities of the lactate threshold and glycemic threshold agreed with the maximal lactate steady state velocity on most comparisons. The maximal lactate steady state velocity occurred at higher percentage of the maximal velocity in Zucker rats at pre-training than the percentage commonly reported and used for training prescription for other rat strains (i.e., 60%) (obese = 78 +/- 9% and lean = 68 +/- 5%, P 0.05), whereas increase in maximal velocity was greater in the obese group (P < 0.05 vs. lean). In conclusion, lactate threshold, glycemic threshold and maximal lactate steady state occurred at similar exercise intensity in Zucker rats at pre- and post-training. Severe obesity shifted metabolic thresholds to higher exercise intensity at pre-training, but did not attenuate submaximal and maximal aerobic training adaptations.Coordination for the Improvement of Higher Education Personnel (CAPES)Univ Fed Sao Paulo, Grad Program Translat Med, Sao Paulo, BrazilUniv Catolica Brasilia, Grad Program Phys Educ & Hlth, Brasilia, DF, BrazilUniv Sao Paulo, Sch Publ Hlth, Dept Nutr, Sao Paulo, BrazilUniv Fed Sao Paulo, Dept Nephrol, Sao Paulo, BrazilSao Paulo State Univ, Dept Phys Educ, Human Performance Lab, Rio Claro, BrazilUniv Fed Sao Paulo, Dept Physiol, Sao Paulo, BrazilUniv Fed Sao Paulo, Grad Program Translat Med, Sao Paulo, BrazilUniv Fed Sao Paulo, Dept Nephrol, Sao Paulo, BrazilUniv Fed Sao Paulo, Dept Physiol, Sao Paulo, BrazilWeb of Scienc

Vertical Distribution of Leaves and Stems on the Sward and Forage Intake by Lambs in Tifton-85 Pasture

Sward characteristics affect the performance of grazing livestock, especially for the youngest animals. The aim of this study was to evaluate the relationship between the vertical distribution of leaves and stems on the sward and the forage intake parameters of lambs in four sheep meat production systems grazing a Bermudagrass (Cynodon dactylon) cv. Tifton-85 pasture

Detection of Ongoing Mass Loss from HD 63433c, a Young Mini-Neptune

We detect Lyα absorption from the escaping atmosphere of HD 63433c, a R = 2.67R⊕, P = 20.5 day mini-Neptune orbiting a young (440 Myr) solar analog in the Ursa Major Moving Group. Using Hubble Space Telescope (HST)/Space Telescope Imaging Spectrograph, we measure a transit depth of 11.1 ± 1.5% in the blue wing and 8 ± 3% in the red. This signal is unlikely to be due to stellar variability, but should be confirmed by an upcoming second transit observation with HST. We do not detect Lyα absorption from the inner planet, a smaller R = 2.15R⊕ mini-Neptune on a 7.1 day orbit. We use Keck/NIRSPEC to place an upper limit of 0.5% on helium absorption for both planets. We measure the host star\u27s X-ray spectrum and mid-ultraviolet flux with XMM-Newton, and model the outflow from both planets using a 3D hydrodynamic code. This model provides a reasonable match to the light curve in the blue wing of the Lyα line and the helium nondetection for planet c, although it does not explain the tentative red wing absorption or reproduce the excess absorption spectrum in detail. Its predictions of strong Lyα and helium absorption from b are ruled out by the observations. This model predicts a much shorter mass-loss timescale for planet b, suggesting that b and c are fundamentally different: while the latter still retains its hydrogen/helium envelope, the former has likely lost its primordial atmosphere

Detection of ongoing mass loss from HD 63433c, a young mini-Neptune

L.D.S. and D.E. acknowledge that this project received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation program (project Four Aces grant agreement No. 724427), and it has been carried out in the frame of the National Centre for Competence in Research PlanetS supported by the Swiss National Science Foundation (SNSF). T.G.W. acknowledges support from STFC consolidated grant No. ST/R000824/1. S.H. acknowledges CNES funding through the grant 837319. S.H. acknowledges CNES funding through the grant 837319. G.W.H. acknowledges long-term support of the APT program from NASA, NSF, Tennessee State University, and the State of Tennessee through its Centers of Excellence Program.We detect Lyα absorption from the escaping atmosphere of HD 63433c, a R = 2.67R⊕, P = 20.5 day mini-Neptune orbiting a young (440 Myr) solar analog in the Ursa Major Moving Group. Using Hubble Space Telescope (HST)/Space Telescope Imaging Spectrograph, we measure a transit depth of 11.1 ± 1.5% in the blue wing and 8 ± 3% in the red. This signal is unlikely to be due to stellar variability, but should be confirmed by an upcoming second transit observation with HST. We do not detect Lyα absorption from the inner planet, a smaller R = 2.15R⊕ mini-Neptune on a 7.1 day orbit. We use Keck/NIRSPEC to place an upper limit of 0.5% on helium absorption for both planets. We measure the host star’s X-ray spectrum and mid-ultraviolet flux with XMM-Newton, and model the outflow from both planets using a 3D hydrodynamic code. This model provides a reasonable match to the light curve in the blue wing of the Lyα line and the helium nondetection for planet c, although it does not explain the tentative red wing absorption or reproduce the excess absorption spectrum in detail. Its predictions of strong Lyα and helium absorption from b are ruled out by the observations. This model predicts a much shorter mass-loss timescale for planet b, suggesting that b and c are fundamentally different: while the latter still retains its hydrogen/helium envelope, the former has likely lost its primordial atmosphere.Publisher PDFPeer reviewe

Spreading Patterns of the Influenza A (H1N1) Pandemic

We investigate the dynamics of the 2009 influenza A (H1N1/S-OIV) pandemic by analyzing data obtained from World Health Organization containing the total number of laboratory-confirmed cases of infections - by country - in a period of 69 days, from 26 April to 3 July, 2009. Specifically, we find evidence of exponential growth in the total number of confirmed cases and linear growth in the number of countries with confirmed cases. We also find that, i) at early stages, the cumulative distribution of cases among countries exhibits linear behavior on log-log scale, being well approximated by a power law decay; ii) for larger times, the cumulative distribution presents a systematic curvature on log-log scale, indicating a gradual change to lognormal behavior. Finally, we compare these empirical findings with the predictions of a simple stochastic model. Our results could help to select more realistic models of the dynamics of influenza-type pandemics

Fractional Distillation of Bio-Oil Produced by Pyrolysis of Açaí (Euterpe oleracea) Seeds

In this work, the seeds of açaí (Euterpe oleracea, Mart), a rich lignin-cellulose residue, has been submitted to pyrolysis to produce a bio-oil-like fossil fuels. The pyrolysis carried out in a reactor of 143 L, 450°C, and 1.0 atm. The morphology of Açaí seeds in nature and after pyrolysis is characterized by SEM, EDX, and XRD. The experiments show that bio-oil, gas, and coke yields were 4.38, 30.56, and 35.67% (wt.), respectively. The bio-oil characterized by AOCS, ASTM, and ABNT/NBR methods for density, kinematic viscosity, and acid value. The bio-oil density, viscosity, and acid value were 1.0468 g/cm3, 68.34 mm2/s, and 70.26 KOH/g, respectively. The chemical composition and chemical functions of bio-oil are determined by GC-MS and FT-IR. The GC-MS identified in bio-oil 21.52% (wt.) hydrocarbons and 78.48% (wt.) oxygenates (4.06% esters, 8.52% carboxylic acids, 3.53% ketones, 35.16% phenols, 20.52% cresols, 5.75% furans, and 0.91% (wt.) aldehydes), making it possible to apply fractional distillation to obtain fossil fuel-like fractions rich in hydrocarbons. The distillation of bio-oil is carried out in a laboratory-scale column, according to the boiling temperature of fossil fuels. The distillation of bio-oil yielded fossil fuel-like fractions (gasoline, kerosene, and light diesel) of 4.70, 28.21, and 22.35% (wt.), respectively