216 research outputs found
Collective dipole effects in ionic transport under electric fields
In the context of ionic transport in solids, the variation of a migration barrier height under electric fields is traditionally assumed to be equal to the classical electric work of a point charge that carries the transport charge. However, how reliable is this phenomenological model and how does it fare with respect to Modern Theory of Polarization? In this work, we show that such a classical picture does not hold in general as collective dipole effects may be critical. Such effects are unraveled by an appropriate polarization decomposition and by an expression that we derive, which defines the equivalent polarization-work charge. The equivalent polarization-work charge is not equal neither to the transported charge, nor to the Born effective charge of the migrating atom alone, but it is defined by the total polarization change at the transition state. Our findings are illustrated by oxygen charged defects in MgO and in SiO2
v-P 2 O 5 micro-clustering in P-doped silica studied by a first-principles Raman investigation
Synthetic vitreous silica is currently the preferred material for the production of optical fibres because of the several excellent properties of this glass, e.g. high transmission in the visible and IR domains, high mechanical strength, chemical durability, and ease of doping with various materials. For instance, fiber lasers and amplifiers exploit the light amplification properties provided by rare-earth ions employed as dopants in the core of silica-based optical fibers. The structure and composition of the nearest neighbor shell surrounding rare-earth ions in silica-based optical fibers and amplifiers have been intensively debated in the last decade. To reduce aggregation effects between rare-earth ions, co-dopants such as phosphorus and aluminium are added as structural modifiers; phosphorus-doping, in particular, has proved to be very efficient in dissolving rare-earth ions. In this work, we provide further insights concerning the embedding of P atoms into the silica network, which may be relevant for explaining the ease of formation of a phosphorus pentoxide nearest-neighbor shell around a rare-earth dopant. In particular, by means of first-principles calculations, we discuss alternative models for an irradiation (UV, x\u2013, \u3b3-rays) induced paramagnetic center, i.e. the so called room-temperature phosphorus-oxygen-hole center, and its precursors. We report that the most likely precursor of a room-temperature phosphorus-oxygen-hole center comprises of a micro-cluster of a few (at least two) neighboring phosphate tetrahedra, and correspondingly that the occurrence of isolated [(O-) 2 P(=O) 2 ] 12 units is unlikely even at low P-doping concentrations. In fact, this work predicts that the symmetric stretching of P=O bonds in isolated [(O-) 2 P(=O) 2 ] 12 units appears as a Raman band at a frequency of ~1110 cm 121 , and only by including at least another corner-sharing phosphate tetrahedron, it is shown to shift to higher frequencies (up to ~40 cm 121 ) due to the shortening of P=O bonds, thereby leading to an improved agreement with the observed Raman band located at ~1145 cm 121
Ancestry of the Brazilian TP53 c.1010G>A (p.Arg337His, R337H) founder mutation : clues from haplotyping of short tandem repeats on Chromosome 17p
Rare germline mutations in TP53 (17p13.1) cause a highly penetrant predisposition to a specific spectrum of early cancers, defining the Li-Fraumeni Syndrome (LFS). A germline mutation at codon 337 (p.Arg337His, c1010G>A) is found in about 0.3% of the population of Southern Brazil. This mutation is associated with partially penetrant LFS traits and is found in the germline of patients with early cancers of the LFS spectrum unselected for familial his- tory. To characterize the extended haplotypes carrying the mutation, we have genotyped 9 short tandem repeats on chromosome 17p in 12 trios of Brazilian p.Arg337His carriers. Results confirm that all share a common ancestor haplotype of Caucasian/Portuguese-Ibe- ric origin, distant in about 72–84 generations (2000 years assuming a 25 years intergenera- tional distance) and thus pre-dating European migration to Brazil. So far, the founder p. Arg337His haplotype has not been detected outside Brazil, with the exception of two resi- dents of Portugal, one of them of Brazilian origin. On the other hand, increased meiotic recombination in p.Arg337His carriers may account for higher than expected haplotype diversity. Further studies comparing haplotypes in populations of Brazil and of other areas of Portuguese migration are needed to understand the historical context of this mutation in Brazil.This study was funded by grant # 478430/2012-4 from CNPq (RFA MCT/CNPq - No 14/2012; Universal), Brazil.We would like to thank UFRGS, UFPA, AC Camargo, HC Barretos and University of Minho for their support during this work
Generation of human motor units with functional neuromuscular junctions in microfluidic devices
Neuromuscular junctions (NMJs) are specialized synapses between the axon of the lower motor neuron and the muscle facilitating the engagement of muscle contraction. In motor neuron disorders, such as amyotrophic lateral sclerosis (ALS) and spinal muscular atrophy (SMA), NMJs degenerate, resulting in muscle atrophy and progressive paralysis. The underlying mechanism of NMJ degeneration is unknown, largely due to the lack of translatable research models. This study aimed to create a versatile and reproducible in vitro model of a human motor unit with functional NMJs. Therefore, human induced pluripotent stem cell (hiPSC)-derived motor neurons and human primary mesoangioblast (MAB)-derived myotubes were co-cultured in commercially available microfluidic devices. The use of fluidically isolated micro-compartments allows for the maintenance of cell-specific microenvironments while permitting cell-to-cell contact through microgrooves. By applying a chemotactic and volumetric gradient, the growth of motor neuron-neurites through the microgrooves promoting myotube interaction and the formation of NMJs were stimulated. These NMJs were identified immunocytochemically through co-localization of motor neuron presynaptic marker synaptophysin (SYP) and postsynaptic acetylcholine receptor (AChR) marker α-bungarotoxin (Btx) on myotubes and characterized morphologically using scanning electron microscopy (SEM). The functionality of the NMJs was confirmed by measuring calcium responses in myotubes upon depolarization of the motor neurons. The motor unit generated using standard microfluidic devices and stem cell technology can aid future research focusing on NMJs in health and disease
O2 Loaded Germanosilicate Optical Fibers: Experimental In Situ Investigation and Ab Initio Simulation Study of GLPC Evolution under Irradiation
In this work we present a combined experimental and ab initio simulation investigation concerning the Germanium Lone Pair Center (GLPC), its interaction with molecular oxygen (O2), and evolution under irradiation. First, O2 loading has been applied here to Ge-doped optical fibers to reduce the concentration of GLPC point defects. Next, by means of cathodoluminescence in situ experiments, we found evidence that the 10 keV electron irradiation of the treated optical fibers induces the generation of GLPC centers, while in nonloaded optical fibers, the irradiation causes the bleaching of the pre-existing GLPC. Ab initio calculations were performed to investigate the reaction of the GLPC with molecular oxygen. Such investigations suggested the stability of the dioxagermirane (DIOG) bulk defect, and its back conversion into GLPC with a local release of O2 under irradiation. Furthermore, it is also inferred that a remarkable portion of the O2 passivated GLPC may form Ge tetrahedra connected to peroxy bridges. Such structures may have a larger resistance to the irradiation and not be back converted into GLPC
Dynamics of liquid He-4 in confined geometries from Time-Dependent Density Functional calculations
We present numerical results obtained from Time-Dependent Density Functional
calculations of the dynamics of liquid He-4 in different environments
characterized by geometrical confinement. The time-dependent density profile
and velocity field of He-4 are obtained by means of direct numerical
integration of the non-linear Schrodinger equation associated with a
phenomenological energy functional which describes accurately both the static
and dynamic properties of bulk liquid He-4. Our implementation allows for a
general solution in 3-D (i.e. no symmetries are assumed in order to simplify
the calculations). We apply our method to study the real-time dynamics of pure
and alkali-doped clusters, of a monolayer film on a weakly attractive surface
and a nano-droplet spreading on a solid surface.Comment: q 1 tex file + 9 Ps figure
Patterns of geographical distribution of toxigenic cyanobacterial species and oligotypes in the perialpine lake district
Eco-AlpsWater (EAW) is a major European project co-financed by the European Regional Development
Fund (ERDF) through the Interreg Alpine Space program (www.alpine-space.eu/projects/eco-alpswater).
The aim of the initiative is to integrate traditional water monitoring approaches implemented in the Alpine
region and in Europe (Water Framework Directive-WFD) with high throughput sequencing technologies
(HTS). In this work we will present the rationale and results obtained in the Italian hydrographic network,
with a focus on large subalpine lakes and cyanobacterial communities determined on samples collected in
pelagic areas and rocky-shore biofilms (Lake Garda). Overall, the pelagic and biofilm samples showed
distinct communities, with only a few shared species and oligotypes (amplicon sequence variants) mostly
belonging to the Chroococcales. One of the most widespread pelagic species in the Italian district and the
whole Alpine region was Planktothrix rubescens. In contrast, Tychonema bourrellyi showed consistent
populations only in the southern subalpine lake district. The normalized DNA sequence abundances of
these two species were highly correlated with the microcystin and anatoxin-a concentrations,
demonstrating a high consistency of the results obtained by HTS and metabolomic profiling, and a high
ability of HTS to predict the toxigenic potential due to the production of hepatotoxins and neurotoxins in
inland waters
Biofilms formed by isolates from recurrent vulvovaginal candidiasis patients are heterogeneous and insensitive to fluconazole
Vulvovaginal candidiasis (VVC) is a global health problem affecting ∼75% of women at least once in their lifetime. Here we examined the epidemiology of VVC from a patient cohort to identify the causative organisms associated with VVC. Biofilm forming capacity and antifungal sensitivity profiles were also assessed. We report a shifting prevalence of Candida species with heterogeneous biofilm forming capacity, both of which are associated with altered antifungal drug sensitivity
Vibrational and structural properties of glass: Advances from a combined modeling approach
We present experimental measurements and ab initio simulations of the crystalline and amorphous phases of . The calculated Raman, infrared, and vibrational density of states (VDOS) spectra are in excellent agreement with experimental measurements and contain the signatures of all the peculiar local structures of the amorphous phase, namely, bridging and nonbridging (double-bonded or terminal) oxygens and tetrahedral units associated with , , and species ( denotes the various types of tetrahedra, with being the number of bridging oxygen atoms that connect the tetrahedra to the rest of the network). In order to reveal the internal structure of the vibrational spectrum, the characteristics of vibrational modes in different frequency ranges are investigated using a mode-projection approach at different symmetries based on the symmetry group. In particular, the VDOS spectrum in the range from to is dominated by bending () motions related to bridging oxygen and phosphorus ( band) atoms, while the high-frequency doublet zone ( is associated mostly with the asymmetric (() and symmetric () stretching modes, and most prominent peak around (exp. ) is mainly due to asymmetric stretching vibrations supported by double-bonded oxygen atoms. The lower-frequency range below is shown to arise from a mixture of bending ( and () and rotation () modes. The scissors bending () and rotation () modes are well localized below , whereas the ( bending modes spread further into the range . The projections of the eigenmodes onto , , and species yield well-defined contributions at frequencies in striking correspondence with the positions of the Raman and infrared bands
- …