376 research outputs found
Raman modes of the deformed single-wall carbon nanotubes
With the empirical bond polarizability model, the nonresonant Raman spectra
of the chiral and achiral single-wall carbon nanotubes (SWCNTs) under uniaxial
and torsional strains have been systematically studied by \textit{ab initio}
method. It is found that both the frequencies and the intensities of the
low-frequency Raman active modes almost do not change in the deformed
nanotubes, while their high-frequency part shifts obviously. Especially, the
high-frequency part shifts linearly with the uniaxial tensile strain, and two
kinds of different shift slopes are found for any kind of SWCNTs. More
interestingly, new Raman peaks are found in the nonresonant Raman spectra under
torsional strain, which are explained by a) the symmetry breaking and b) the
effect of bond rotation and the anisotropy of the polarizability induced by
bond stretching
Coupling electrons and vibrations in molecular quantum chemistry
We derive an electron-vibration model Hamiltonian in a quantum chemical
framework, and explore the extent to which such a Hamiltonian can capture key
effects of nonadiabatic dynamics. The model Hamiltonian is a simple two-body
operator, and we make preliminary steps at applying standard quantum chemical
methods to evaluating its properties, including mean-field theory, linear
response, and a primitive correlated model. The Hamiltonian can be compared to
standard vibronic Hamiltonians, but is constructed without reference to
potential energy surfaces, through direct differentiation of the one- and
two-electron integrals at a single reference geometry. The nature of the model
Hamiltonian in the harmonic and linear-coupling regime is investigated for
pyrazine, where a simple time-dependent calculation including
electron-vibration correlation is demonstrated to exhibit the well-studied
population transfer between the S and S excited states
Extracting Scattering Phase-Shifts in Higher Partial-Waves from Lattice QCD Calculations
L\"uscher's method is routinely used to determine meson-meson, meson-baryon
and baryon-baryon s-wave scattering amplitudes below inelastic thresholds from
Lattice QCD calculations - presently at unphysical light-quark masses. In this
work we review the formalism and develop the requisite expressions to extract
phase-shifts describing meson-meson scattering in partial-waves with
angular-momentum l<=6 and l=9. The implications of the underlying cubic
symmetry, and strategies for extracting the phase-shifts from Lattice QCD
calculations, are presented, along with a discussion of the signal-to-noise
problem that afflicts the higher partial-waves.Comment: 79 pages, 41 figure
The beginning of a seed: regulatory mechanisms of double fertilization
Weather conditions are widely acknowledged to contribute to the occurrence of congestion on motorway traffic by influencing both traffic supply and traffic demand. To the best of our knowledge, this is the first paper that explicitly integrates supply and demand effects in predicting the influence of adverse weather conditions on the probability of occurrence of congestion. Traffic demand is examined by conducting a stated adaptation experiment, in which changes in travel choices are observed under adverse weather scenarios. Based on these choices, a Panel Mixed Logit model is estimated. Supply effects are taken into account by examining the influence of precipitation on motorway capacity. Based on the Product Limit Method, capacity distribution functions are estimated for dry weather, light rain and heavy rain. With the developed model to integrate the supply and demand effects breakdown probabilities can be calculated for any given traffic demand and capacity. The results show that rainfall leads to a significant increase in the probability of traffic breakdown at bottleneck locations. Interestingly the probability of a breakdown at these bottleneck locations is predicted to be slightly higher in light rain (98.7%) than in heavy rain (95.7%) conditions, which is the result of the higher traffic demand in light rain conditions. Based on the results presented in this paper, it can be recommended to always incorporate both supply and demand effects in the predictions of motorway breakdown probabilities due to adverse weather conditions to improve the validity of the predictions. © 2015 Editorial Board EJTIR. All rights reserved
Critical Role of Transcript Cleavage in Arabidopsis RNA Polymerase II Transcriptional Elongation
Transcript elongation factors associate with elongating RNA polymerase II (RNAPII) to control the efficiency of mRNA synthesis and consequently modulate plant growth and development. Encountering obstacles during transcription such as nucleosomes or particular DNA sequences may cause backtracking and transcriptional arrest of RNAPII. The elongation factor TFIIS stimulates the intrinsic transcript cleavage activity of the polymerase, which is required for efficient rescue of backtracked/arrested RNAPII. A TFIIS mutant variant (TFIISmut) lacks the stimulatory activity to promote RNA cleavage, but instead efficiently inhibits unstimulated transcript cleavage by RNAPII. We could not recover viable Arabidopsis (Arabidopsis thaliana) tfIIs plants constitutively expressing TFIISmut. Induced, transient expression of TFIISmut in tfIIs plants provoked severe growth defects, transcriptomic changes and massive, transcription-related redistribution of elongating RNAPII within transcribed regions toward the transcriptional start site. The predominant site of RNAPII accumulation overlapped with the 11 nucleosome, suggesting that upon inhibition of RNA cleavage activity, RNAPII arrest prevalently occurs at this position. In the presence of TFIISmut, the amount of RNAPII was reduced, which could be reverted by inhibiting the proteasome, indicating proteasomal degradation of arrested RNAPII. Our findings suggest that polymerase backtracking/arrest frequently occurs in plant cells, and RNAPII-reactivation is essential for correct transcriptional output and proper growth/development
Tribological properties of room temperature fluorinated graphite heat-treated under fluorine atmosphere
This work is concerned with the study of the tribologic properties of room temperature fluorinated graphite heat-treated under fluorine atmosphere. The fluorinated compounds all present good intrinsic friction properties (friction coefficient in the range 0.05–0.09). The tribologic performances are optimized if the materials present remaining graphitic domains (influenced by the presence of intercalated fluorinated species) whereas the perfluorinated compounds, where the fluorocarbon layers are corrugated (armchair configuration of the saturated carbon rings) present higher friction coefficients. Raman analyses reveal that the friction process induces severe changes in the materials structure especially the partial re-building of graphitic domains in the case of perfluorinated compounds which explains the improvement of μ during the friction tests for these last materials
Disentangling Vacancy Oxidation on Metallicity-Sorted Carbon Nanotubes
Pristine single-walled carbon nanotubes (SWCNTs) are rather inert to O
and N, which for low doses chemisorb only on defect sites or vacancies of
the SWCNTs at the ppm level. However, very low doping has a major effect on the
electronic properties and conductivity of the SWCNTs. Already at low O
doses (80 L), the X-ray photoelectron spectroscopy (XPS) O 1s signal becomes
saturated, indicating nearly all the SWCNT's vacancies have been oxidized. As a
result, probing vacancy oxidation on SWCNTs via XPS yields spectra with rather
low signal-to-noise ratios, even for metallicity-sorted SWCNTs. We show that,
even under these conditions, the first principles density functional theory
calculated Kohn-Sham O 1s binding energies may be used to assign the XPS O 1s
spectra for oxidized vacancies on SWCNTs into its individual components. This
allows one to determine the specific functional groups or bonding environments
measured. We find the XPS O 1s signal is mostly due to three O-containing
functional groups on SWCNT vacancies: epoxy (CO), carbonyl
(CCO), and ketene (CCO), as ordered by abundance. Upon
oxidation of nearly all the SWCNT's vacancies, the central peak's intensity for
the metallic SWCNT sample is 60\% greater than for the semiconducting SWCNT
sample. This suggests a greater abundance of O-containing defect structures on
the metallic SWCNT sample. For both metallic and semiconducting SWCNTs, we find
O does not contribute to the measured XPS O~1s spectra
Male-female communication triggers calcium signatures during fertilization in Arabidopsis
Cell-cell communication and interaction is critical during fertilization and triggers free cytosolic calcium ([Ca2+](cyto)) as a key signal for egg activation and a polyspermy block in animal oocytes. Fertilization in flowering plants is more complex, involving interaction of a pollen tube with egg adjoining synergid cells, culminating in release of two sperm cells and their fusion with the egg and central cell, respectively. Here, we report the occurrence and role of [Ca2+](cyto) signals during the entire double fertilization process in Arabidopsis. [Ca2+](cyto) oscillations are initiated in synergid cells after physical contact with the pollen tube apex. In egg and central cells, a short [Ca2+](cyto) transient is associated with pollen tube burst and sperm cell arrival. A second extended [Ca2+](cyto) transient solely in the egg cell is correlated with successful fertilization. Thus, each female cell type involved in double fertilization displays a characteristic [Ca2+](cyto) signature differing by timing and behaviour from [Ca2+](cyto) waves reported in mammals
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