578 research outputs found
Mass-spectrometric study of molecular and ionic sublimation of gadolinium and terbium tribromides in Knudsen and Langmuir modes
Molecular and ionic sublimation of gadolinium and terbium tribromides in Knudsen and Langmuire modes was studied by the method of high-temperature mass-spectrometry. On the basis of obtained enthalpies of sublimation and ion-molecule reactions the enthalpies of formation of LnBr3 and Ln2Br6 molecules and LnBr4− and Ln2Br7− negative ions were determined. For the first time the electron work function for crystals of the studied tribromides was calculate
Features of ultrasound and dopplerometric endometry examination in autoimmune thyroiditis patients with abnormal uterine bleeding
Abnormal uterine bleeding occurs in 10–30% of reproductive age women. Ultrasound examination is one of the most effective methods of diagnosing lesions of the pelvic organs while it has high sensitivity (96%), but low specificity (13.8%) in relation to endometrial lesions, the informativeness of ultrasound in the diagnosis of abnormal uterine bleeding ranges from 60 to 93.3%. It had been revealed revealed that the imbalance of thyroid hormones can have a direct effect on the endometrium. Thus, the analysis of ultrasound examinations data together with dopplerometric assessment of the blood flow of the internal genital organs in autoimmune thyroiditis patients with abnormal uterine bleeding is an urgent task of modern gynecology. The purpose is to determine the features of ultrasound exanimation with Doppler assessment of the endometrium in autoimmune thyroiditis patients with abnormal uterine bleeding. Materials and methods. The patients’ examinations were carried out from 2019 to 2022 We examined 120 patients, of whom 90 (75%) suffered from abnormal uterine bleeding and 30 (25%) did not have signs of gynecological and somatic pathology (control group). Abnormal bleeding patients average age was 36.3±3.2 years. The average age of bleeding and thyroid pathology women was 34.8±2.6 years, the control group average age was 30.7±2.9 years. Results. Echographic signs of endometrium structural changes were detected in 83 (92.2%) of abnormal nautoimmune bleeding women and in 7 (7.8%) women ultrasound signs of pathology were not detected. Significant differences were found when analyzing the results of ultrasonographic examination of patients with bleeding and bleeding + thyroid pathology. Conclusion. Ultrasound is an important method that contributes to a significant improvement in the diagnosis of isolated or combined benign uterine diseases in women with abnormal autoimmune bleeding at the background of thyroid pathology, and in most cases corresponds to the histological diagnosis
Aspects of blockchain reliability considering its consensus algorithms
The reliability of blockchain as an information system is discussed in this article. There were considered two types of models for blockchain systems. One assumes an almost ideal decentralized network with the probability of a software crush on an independent nodes, other adds to this approach a probability of the communication channels corruption. We study consensus algorithms used in blockchain and make assumptions about their reliability and functioning in practice
Implementation of analytical Hartree-Fock gradients for periodic systems
We describe the implementation of analytical Hartree-Fock gradients for
periodic systems in the code CRYSTAL, emphasizing the technical aspects of this
task. The code is now capable of calculating analytical derivatives with
respect to nuclear coordinates for systems periodic in 0, 1, 2 and 3 dimensions
(i.e. molecules, polymers, slabs and solids). Both closed-shell restricted and
unrestricted Hartree-Fock gradients have been implemented. A comparison with
numerical derivatives shows that the forces are highly accurate.Comment: accepted by Comp. Phys. Com
Electronic Structures and Bonding of Oxygen on Plutonium Layers
Oxygen adsorption on delta-Pu (100) and (111) surfaces have been studied at
both non-spin-polarized and spin-polarized levels using the generalized
gradient approximation of density functional theory (GGA-DFT)with Perdew and
Wang functionals. The center position of the (100) surface is found to be the
most favorable site with chemisorption energies of 7.386 eV and 7.080 eV at the
two levels of theory. The distances of the oxygen adatom from the Pu surface
are found to be 0.92A and 1.02A, respectively. For the (111) surface
non-spin-polarized calculations, the center position is also the preferred site
with a chemisorption energy of 7.070 eV and the distance of the adatom being
1.31A, but for spin-polarized calculations the bridge and the center sites are
found to be basically degenerate, the difference in chemisorption energies
being only 0.021 eV. In general, due to the adsorption of oxygen, plutonium 5f
orbitals are pushed further below the Fermi energy, compared to the bare
plutonium layers. The work function, in general, increases due to oxygen
adsorption on plutonium surfaces.Comment: Spin-polarization is considered, and the paper is revised accordingl
Probing the 5f Electrons in Am-I by Hybrid Density Functional Theory
The ground states of the actinides and their compounds continue to be matters
of considerable controversies. Experimentally, Americium-I (Am-I) is a
non-magnetic dhcp metal whereas theoretically an anti-ferromagnetic ground
state is predicted. We show that hybrid density functional theory, which
admixes a fraction of exact Hartree-Fock (HF) exchange with approximate DFT
exchange, can correctly reproduce the ground state properties of Am. In
particular, for a 0.40 fraction of HF exchange we obtain a non-magnetic ground
state with equilibrium atomic volume, bulk modulus, 5f electron population, and
the density of electronic states all in good agreement with experimental data.
We argue that the exact HF exchange corrects the overestimation of the
approximate DFT exchange interaction.Comment: 1 table, 4 figures. Chemical Physics Letters, in press (2009
Determination of the Bending Rigidity of Graphene via Electrostatic Actuation of Buckled Membranes
The small mass and atomic-scale thickness of graphene membranes make them
highly suitable for nanoelectromechanical devices such as e.g. mass sensors,
high frequency resonators or memory elements. Although only atomically thick,
many of the mechanical properties of graphene membranes can be described by
classical continuum mechanics. An important parameter for predicting the
performance and linearity of graphene nanoelectromechanical devices as well as
for describing ripple formation and other properties such as electron
scattering mechanisms, is the bending rigidity, {\kappa}. In spite of the
importance of this parameter it has so far only been estimated indirectly for
monolayer graphene from the phonon spectrum of graphite, estimated from AFM
measurements or predicted from ab initio calculations or bond-order potential
models. Here, we employ a new approach to the experimental determination of
{\kappa} by exploiting the snap-through instability in pre-buckled graphene
membranes. We demonstrate the reproducible fabrication of convex buckled
graphene membranes by controlling the thermal stress during the fabrication
procedure and show the abrupt switching from convex to concave geometry that
occurs when electrostatic pressure is applied via an underlying gate electrode.
The bending rigidity of bilayer graphene membranes under ambient conditions was
determined to be eV. Monolayers have significantly lower
{\kappa} than bilayers
Topological mechanochemistry of graphene
In view of a formal topology, two common terms, namely, connectivity and
adjacency, determine the quality of C-C bonds of sp2 nanocarbons. The feature
is the most sensitive point of the inherent topology of the species so that
such external action as mechanical deformation should obviously change it and
result in particular topological effects. The current paper describes the
effects caused by uniaxial tension of a graphene molecule in due course of a
mechanochemical reaction. Basing on the molecular theory of graphene, the
effects are attributed to both mechanical loading and chemical modification of
edge atoms of the molecule. The mechanical behavior is shown to be not only
highly anisotropic with respect to the direction of the load application, but
greatly dependent on the chemical modification of the molecule edge atoms thus
revealing topological character of the graphene deformation.Comment: 9 pages, 10 figures, 1 table. arXiv admin note: text overlap with
arXiv:1301.094
Structure-Sensitive Mechanism of Nanographene Failure
The response of a nanographene sheet to external stresses is considered in
terms of a mechanochemical reaction. The quantum chemical realization of the
approach is based on a coordinate-of-reaction concept for the purpose of
introducing a mechanochemical internal coordinate (MIC) that specifies a
deformational mode. The related force of response is calculated as the energy
gradient along the MIC, while the atomic configuration is optimized over all of
the other coordinates under the MIC constant-pitch elongation. The approach is
applied to the benzene molecule and (5, 5) nanographene. A drastic anisotropy
in the microscopic behavior of both objects under elongation along a MIC has
been observed when the MIC is oriented either along or normally to the C-C
bonds chain. Both the anisotropy and high stiffness of the nanographene
originate at the response of the benzenoid unit to stress.Comment: 19 pages, 7 figures 1 tabl
The fate of oxidative strand breaks in mitochondrial DNA
Mitochondrial DNA (mtDNA) is particularly vulnerable to somatic mutagenesis. Potential mechanisms include DNA polymerase γ (POLG) errors and the effects of mutagens, such as reactive oxygen species. Here, we studied the effects of transient hydrogen peroxide (H(2)O(2) pulse) on mtDNA integrity in cultured HEK 293 cells, applying Southern blotting, ultra-deep short-read and long-read sequencing. In wild-type cells, 30 min after the H(2)O(2) pulse, linear mtDNA fragments appear, representing double-strand breaks (DSB) with ends characterized by short GC stretches. Intact supercoiled mtDNA species reappear within 2–6 h after treatment and are almost completely recovered after 24 h. BrdU incorporation is lower in H(2)O(2)-treated cells compared to non-treated cells, suggesting that fast recovery is not associated with mtDNA replication, but is driven by rapid repair of single-strand breaks (SSBs) and degradation of DSB-generated linear fragments. Genetic inactivation of mtDNA degradation in exonuclease deficient POLG p.D274A mutant cells results in the persistence of linear mtDNA fragments with no impact on the repair of SSBs. In conclusion, our data highlight the interplay between the rapid processes of SSB repair and DSB degradation and the much slower mtDNA re-synthesis after oxidative damage, which has important implications for mtDNA quality control and the potential generation of somatic mtDNA deletions
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