1,264 research outputs found
Bayesian Error Estimation in Density Functional Theory
We present a practical scheme for performing error estimates for Density
Functional Theory calculations. The approach which is based on ideas from
Bayesian statistics involves creating an ensemble of exchange-correlation
functionals by comparing with an experimental database of binding energies for
molecules and solids. Fluctuations within the ensemble can then be used to
estimate errors relative to experiment on calculated quantities like binding
energies, bond lengths, and vibrational frequencies. It is demonstrated that
the error bars on energy differences may vary by orders of magnitude for
different systems in good agreement with existing experience.Comment: 5 pages, 3 figure
Radiation from relativistic jets
Nonthermal radiation observed from astrophysical systems containing
relativistic jets and shocks, e.g., gamma-ray bursts (GRBs), active galactic
nuclei (AGNs), and Galactic microquasar systems usually have power-law emission
spectra. Recent PIC simulations of relativistic electron-ion
(electron-positron) jets injected into a stationary medium show that particle
acceleration occurs within the downstream jet. In the presence of relativistic
jets, instabilities such as the Buneman instability, other two-streaming
instability, and the Weibel (filamentation) instability create collisionless
shocks, which are responsible for particle (electron, positron, and ion)
acceleration. The simulation results show that the Weibel instability is
responsible for generating and amplifying highly nonuniform, small-scale
magnetic fields. These magnetic fields contribute to the electron's transverse
deflection behind the jet head. The ``jitter'' radiation from deflected
electrons in small-scale magnetic fields has different properties than
synchrotron radiation which is calculated in a uniform magnetic field. This
jitter radiation, a case of diffusive synchrotron radiation, may be important
to understand the complex time evolution and/or spectral structure in gamma-ray
bursts, relativistic jets, and supernova remnants.Comment: 8 pages,3 figures, accepted for the Proceedings of Science of the
Workshop on Blazar Variability across the Electromagnetic Spectrum, April 22
to 25, 200
Magnetic field generation in a jet-sheath plasma via the kinetic Kelvin-Helmholtz instability
We have investigated generation of magnetic fields associated with velocity
shear between an unmagnetized relativistic jet and an unmagnetized sheath
plasma. We have examined the strong magnetic fields generated by kinetic shear
(Kelvin-Helmholtz) instabilities. Compared to the previous studies using
counter-streaming performed by Alves et al. (2012), the structure of KKHI of
our jet-sheath configuration is slightly different even for the global
evolution of the strong transverse magnetic field. In our simulations the major
components of growing modes are the electric field and the magnetic
field . After the component is excited, an induced
electric field becomes significant. However, other field components
remain small. We find that the structure and growth rate of KKHI with mass
ratios and are similar.
In our simulations saturation in the nonlinear stage is not as clear as in
counter-streaming cases. The growth rate for a mildly-relativistic jet case
() is larger than for a relativistic jet case
().Comment: 6 pages, 6 figures, presented at Dynamical processes in space plasmas
II, Isradinamic 2012, in press, ANGEO. arXiv admin note: text overlap with
arXiv:1303.256
Evolution of Global Relativistic Jets: Collimations and Expansion with kKHI and the Weibel Instability
One of the key open questions in the study of relativistic jets is their
interaction with the environment. Here, we study the initial evolution of both
electron-proton and electron-positron relativistic jets, focusing on their
lateral interaction with the ambient plasma. We trace the generation and
evolution of the toroidal magnetic field generated by both kinetic
Kelvin-Helmholtz (kKH) and Mushroom instabilities (MI). This magnetic field
collimates the jet. We show that in electron-proton jet, electrons are
perpendicularly accelerated with jet collimation. The magnetic polarity
switches from the clockwise to anti-clockwise in the middle of jet, as the
instabilities weaken. For the electron-positron jet, we find strong mixture of
electron-positron with the ambient plasma, that results in the creation of a
bow shock. Merger of magnetic field current filaments generate density bumps
which initiate a forward shock. The strong mixing between jet and ambient
particles prevents full development of the jet on the studied scale. Our
results therefore provide a direct evidence for both jet collimation and
particle acceleration in the created bow shock. Differences in the magnetic
field structures generated by electron-proton and electron-positron jets may
contribute to observable differences in the polarized properties of emission by
electrons.Comment: 25 pages, 12 figures, ApJ, accepte
Inelastic transport theory from first-principles: methodology and applications for nanoscale devices
We describe a first-principles method for calculating electronic structure,
vibrational modes and frequencies, electron-phonon couplings, and inelastic
electron transport properties of an atomic-scale device bridging two metallic
contacts under nonequilibrium conditions. The method extends the
density-functional codes SIESTA and TranSIESTA that use atomic basis sets. The
inelastic conductance characteristics are calculated using the nonequilibrium
Green's function formalism, and the electron-phonon interaction is addressed
with perturbation theory up to the level of the self-consistent Born
approximation. While these calculations often are computationally demanding, we
show how they can be approximated by a simple and efficient lowest order
expansion. Our method also addresses effects of energy dissipation and local
heating of the junction via detailed calculations of the power flow. We
demonstrate the developed procedures by considering inelastic transport through
atomic gold wires of various lengths, thereby extending the results presented
in [Frederiksen et al., Phys. Rev. Lett. 93, 256601 (2004)]. To illustrate that
the method applies more generally to molecular devices, we also calculate the
inelastic current through different hydrocarbon molecules between gold
electrodes. Both for the wires and the molecules our theory is in quantitative
agreement with experiments, and characterizes the system-specific mode
selectivity and local heating.Comment: 24 pages, 17 figure
Placental transfer of the polybrominated diphenyl ethers BDE-47, BDE-99 and BDE-209 in a human placenta perfusion system: an experimental study
<p>Abstract</p> <p>Background</p> <p>Polybrominated diphenyl ethers (PBDEs) have been widely used as flame retardants in consumer products. PBDEs may affect thyroid hormone homeostasis, which can result in irreversible damage of cognitive performance, motor skills and altered behaviour. Thus, in utero exposure is of very high concern due to critical windows in fetal development.</p> <p>Methods</p> <p>A human ex vivo placenta perfusion system was used to study the kinetics and extent of the placental transfer of BDE-47, BDE-99 and BDE-209 during four-hour perfusions. The PBDEs were added to the maternal circulation and monitored in the maternal and fetal compartments. In addition, the perfused cotyledon, the surrounding placental tissue as well as pre-perfusion placental tissue and umbilical cord plasma were also analysed. The PBDE analysis included Soxhlet extraction, clean-up by adsorption chromatography and GC-MS analysis.</p> <p>Results and Discussion</p> <p>Placental transfer of BDE-47 was faster and more extensive than for BDE-99. The fetal-maternal ratios (FM-ratio) after four hours of perfusion were 0.47 and 0.25 for BDE-47 and BDE-99, respectively, while the indicative permeability coefficient (IPC) measured after 60 minutes of perfusion was 0.26 h<sup>-1 </sup>and 0.10 h<sup>-1</sup>, respectively. The transport of BDE-209 seemed to be limited. These differences between the congeners may be related to the degree of bromination. Significant accumulation was observed for all congeners in the perfused cotyledon as well as in the surrounding placental tissue.</p> <p>Conclusion</p> <p>The transport of BDE-47 and BDE-99 indicates in utero exposure to these congeners. Although the transport of BDE-209 was limited, however, possible metabolic debromination may lead to products which are both more toxic and transportable. Our study demonstrates fetal exposure to PBDEs, which should be included in risk assessment of PBDE exposure of women of child-bearing age.</p
TMEM45A, SERPINB5 and p16INK4A transcript levels are predictive for development of high-grade cervical lesions
Women persistently infected with human papillomavirus (HPV) type 16 are at high risk for development of cervical intraepithelial neoplasia grade 3 or cervical cancer (CIN3+). We aimed to identify biomarkers for progression to CIN3+ in women with persistent HPV16 infection. In this prospective study, 11,088 women aged 20-29 years were enrolled during 1991-1993, and re-invited for a second visit two years later. Cervical cytology samples obtained at both visits were tested for HPV DNA by Hybrid Capture 2 (HC2), and HC2-positive samples were genotyped by INNO-LiPA. The cohort was followed for up to 19 years via a national pathology register. To identify markers for progression to CIN3+, we performed microarray analysis on RNA extracted from cervical swabs of 30 women with persistent HPV16-infection and 11 HPV-negative women. Six genes were selected and validated by quantitative PCR. Three genes were subsequently validated within a different and large group of women from the same cohort. Secondly, Kaplan-Meier and Cox-regression analyses were used to investigate whether expression levels of those three genes predict progression to CIN3+. We found that high transcript levels of TMEM45A, SERPINB5 and p16INK4a at baseline were associated with increased risk of CIN3+ during follow-up. The hazard ratios of CIN3+ per 10-fold increase in baseline expression level were 1.6 (95% CI: 1.1-2.3) for TMEM45A, 1.6 (95% CI: 1.1-2.5) for p16INK4a, and 1.8 (95% CI: 1.2-2.7) for SERPINB5. In conclusion, high mRNA expression levels of TMEM45A, SERPINB5 and p16INK4a were associated with increased risk of CIN3+ in persistently HPV16-infected women
Dysregulation of FGFR signalling by a selective inhibitor reduces germ cell survival in human fetal gonads of both sexes and alters the somatic niche in fetal testes
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