The dynamics of copper intercalated molybdenum ditelluride

Layered transition metal dichalcogenides are emerging as key materials in nanoelectronics and energy applications. Predictive models to understand their growth, thermomechanical properties and interactions with metals are needed in order to accelerate their incorporation into commercial products. Interatomic potentials enable large-scale atomistic simulations at the device level, beyond the range of applications of first principle methods. We present a ReaxFF reactive force field to describe molybdenum ditelluride and its interactions with copper. We optimized the force field parameters to describe the properties of layered MoTe2 in various phases, the intercalation of Cu atoms and clusters within its van der Waals gap, including a proper description of energetics, charges and mechanical properties. The training set consists of an extensive set of first principle calculations computed from density functional theory. We use the force field to study the adhesion of a single layer MoTe2 on a Cu(111) surface and the results are in good agreement with density functional theory, even though such structures were not part of the training set. We characterized the mobility of the Cu ions intercalated into MoTe2 under the presence of an external electric fields via molecular dynamics simulations. The results show a significant increase in drift velocity for electric fields of approximately 0.4 V/A and that mobility increases with Cu ion concentration.Comment: 21 pages, 9 Figure

The bias-extension test for the analysis of in-plane shear properties of textile composite reinforcements and prepregs: a review

The bias-extension test is a rather simple experiment aiming to determine in-plane shear properties of textile composite reinforcements. However the mechanics during the test involves fibrous material at large shear strains and large rotations of the fibres. Several aspects are still being studied and are not yet modeled in a consensual manner. The standard analysis of the test is based on two assumptions: inextensibility of the fibers and rotations at the yarn crossovers without slippage. They lead to the development of zones with constant fibre orientations proper to the bias-extension test. Beyond the analysis of the test within these basic assumptions, the paper presents studies that have been carried out on the lack of verification of these hypothesis (slippage, tension in the yarns, effects of fibre bending). The effects of temperature, mesoscopic modeling and tension locking are also considered in the case of the bias-extension test

Dependence of the Fundamental Plane Scatter on Galaxy Age

The fundamental plane (FP) has an intrinsic scatter that can not be explained purely by observational errors. Using recently available age estimates for nearby early type galaxies, we show that a galaxy's position relative to the FP depends on its age. In particular, the mean FP corresponds to ellipticals with an age of ~10 Gyr. Younger galaxies are systematically brighter with higher surface brightness relative to the mean relation. Old ellipticals form an `upper envelope' to the FP. For our sample of mostly non-cluster galaxies, age can account for almost half of the scatter in the B band FP. Distance determinations based on the FP may have a systematic bias, if the mean age of the sample varies with redshift. We also show that fundamental plane residuals, B-V colors and Mg_2 line strength are consistent with an ageing central burst superposed on an old stellar population. This reinforces the view that these age estimates are tracing the last major episode of star formation induced by a gaseous merger event. We briefly discuss the empirical `evolutionary tracks' of merger-remnants and young ellipticals in terms of their key observational parameters.Comment: 14 pages, Latex, 2 figures, accepted by ApJ Letter

Specific Lung Mucosal and Systemic Immune-Responses After Oral Immunization of Mice with Salmonella-Typhimurium-Aroa, Salmonella-Typhi Ty21a, and Invasive Escherichia-Coli Expressing Recombinant Pertussis Toxin S1 Subunit

Pertussis toxin (PT) is considered an essential protective component for incorporation into new generation vaccines against Bordetella pertussis, the causative agent of whooping cough. Traditionally, antipertussis vaccination has employed an intramuscular route. An alternative to this approach is to stimulate mucosal and systemic immune responses by oral immunization with live vaccine carrier strains of Salmonella spp. or Escherichia coli. Recombinant S1 subunit of pertussis toxin was expressed in the attenuated aroA mutant of Salmonella typhimurium, SL3261, in the human typhoid vaccine strain Salmonella typhi Ty21a, and in E. coli CAG629 containing the Shigella flexneri plasmid pWR110, which encodes bacterial invasiveness of epithelial cells. Expression of recombinant PT S1 subunit (rPT-S1) did not affect in vitro invasiveness of the tested strains, which retained the ability to adhere to and invade the embryonic human intestinal cell line HI-407. Following oral immunization of mice with the live vaccine strains expressing rPT-S1, immunoglobulin G (IgG), IgA, and IgM responses were monitored. IgG specific to PT was detected in serum samples of mice, while IgG and IgA specific to PT were detected in lung washes after oral immunization with living Salmonella spp. or E. coli (pWR110) expressing rPT-S1. Utilization of live oral vaccines expressing B. pertussis antigens, which stimulate both a systemic and lung mucosal response, may provide an attractive alternative to purified component vaccines against whooping cough

Direct Expression of Bordetella-Pertussis Filamentous Hemagglutinin in Escherichia-Coli and Salmonella-Typhimurium Aroa

Nonfused (i.e., nonhybrid) filamentous hemagglutinin (FHA) of Bordetella pertussis was efficiently expressed in Escherichia coli K-12 and Salmonella typhimurium aroA at levels higher than those found in wild-type B. pertussis when the upstream signals of the gene were replaced and the translation initiation region was engineered to optimize translational efficiency. Inclusion of part of the C-terminal FHA open reading frame, whose translation product does not appear to be part of the major secreted species of FHA, was shown to be important in achieving protein expression in both E. coli and S. typhimurium aroA; removal of the downstream gene sequence abolished recombinant FHA production. The levels of expression observed varied widely according to the construct and host bacterium used

Global compliance with hepatitis b vaccine birth dose and factors related to timely schedule. A literature review

Objectives: Identify global barriers for delivery of hepatitis B vaccine birth dose. Methods: A search for cross sectional studies published between January 2001 and December 2017 was conducted using the following Mesh terms: "Vaccination"[Mesh], "Mass Vaccination"[Mesh], "Hepatitis B"[Mesh], "Hepatitis B virus"[Mesh], "Hepatitis B Surface Antigens"[Mesh]. Databases consulted included: PUBMED, SCIELO, EMBASE and BIREME. To evaluate the quality of studies, we used an adapted version of the Newcastle-Ottawa Quality Assessment Scale for cross sectional studies. Results: An initial list of 6,789 articles were generated by the combination of search terms. After reviewing titles and abstracts, they were reduced to 134 for full reading, and 22 studies were included in the barriers analysis. The region with more references was Western Pacific while eastern Mediterranean had the lowest. Being born outside of a health facility and weakness of outreach vaccination service seems to be the most important an cited factors related to underperformance of birth dose delivery. In developed countries, hospital policies on birth dose vaccination was the main factor associated to no vaccintion with the birth dose. Conclusions: New ways to deliver hepatitis B vaccines to neonates being born at home or outside health facilities should be envisaged and applied, if the goal of eliminating perinatal transmission of hepatitis B is to be achieved

Oral Administration of Levo-Tetrahydropalmatine Attenuates Reinstatement of Extinguished Cocaine Seeking by Cocaine, Stress or Drug-Associated Cues in Rats

Cocaine addiction is characterized by a persistently heightened susceptibility to drug relapse. For this reason, the identification of medications that prevent drug relapse is a critical goal of drug abuse research. Drug re-exposure, the onset of stressful life events, and exposure to cues previously associated with drug use have been identified as determinants of relapse in humans and have been found to reinstate extinguished cocaine seeking in rats. This study examined the effects of acute oral (gavage) administration of levo-tetrahydropalmatine (l-THP), a tetrahydroprotoberberine isoquinoline with a pharmacological profile that includes antagonism of D1, D2 and D3 dopamine receptors, on the reinstatement of extinguished cocaine seeking by a cocaine challenge (10 mg/kg, ip), a stressor (uncontrollable electric footshock [EFS]) or response-contingent exposure to a stimulus (tone and light complex) previously associated with drug delivery in male Sprague–Dawley rats. Extinguished drug seeking was reinstated by ip cocaine, EFS, or response-contingent presentation of drug-associated cues in vehicle-pretreated rats following extinction of iv cocaine self-adminisration. Oral administration of either 3.0 or 10.0 mg/kg l-THP 1 h prior to reinstatement testing significantly attenuated reinstatement by each of the stimuli. Food-reinforced responding and baseline post-extinction responding were significantly attenuated at the 10.0, but not the 3.0 mg/kg, l-THP dose, indicating that the effects of 3 mg/kg l-THP on reinstatement were likely independent of non-specific motor impairment. These findings further suggest that l-THP may have utility for the treatment of cocaine addiction

Least action description of dynamic pairing correlations in the fission of Curium and Californium isotopes based on the Gogny energy density functional

The impact of dynamic pairing correlations and their interplay with Coulomb antipairing effects on the systematic of the spontaneous fission half-lives for the nuclei $^{240-250}$Cm and $^{240-250}$Cf is analyzed, using a hierarchy of approximations based on the parametrization D1M of the Gogny energy density functional (EDF). First, the constrained Hartree-Fock-Bogoliubov (HFB) approximation is used to compute deformed mean-field configurations, zero-point quantum corrections and collective inertias either by using the Slater approximation to Coulomb exchange and neglecting Coulomb antipairing or by fully considering the exchange and pairing channels of the Coulomb interaction. Next, the properties of the {\it{least action}} and {\it{least energy}} fission paths are compared. In the {\it{least action}} case, pairing is identified as the relevant degree of freedom in order to minimize the action entering the Wentzel-Kramers-Brillouin (WKB) approximation to the tunneling probability through the fission barrier. Irrespective of the treatment of Coulomb exchange and antipairing, it is shown that the {\it{least action}} path obtained taking into account the pairing degree of freedom leads to stronger pairing correlations that significantly reduce the spontaneous fission half-lives $t_{SF}$ improving thereby the comparison with the experiment by several orders of magnitude. It is also shown that the Coulomb antipairing effect is, to a large extent, washed out by the {\it{least action}} procedure and therefore the $t_{SF}$ values obtained by the two different treatments of the Coulomb exchange and pairing are of similar quality.Comment: 13 pages, 8 figure