Tuning the electronic, photophysical and charge transfer properties of small D-A molecules based on Thienopyrazine-terthienyls by changing the donor fragment: A DFT study

Indexación: Scopus.Four acceptor-donor organic conjugated molecules based on thieno[3,4-b]pyrazine-terthienyls were analyzed in order to explore the effect of the donor substituent on their molecular structures, electronic and optical properties. Density Functional Theory (DFT) and Time-Dependent Density Functional Theory (TD/DFT) calculations were carried out employing the B3LYP hybrid functional in combination with the 6-31G(d,p) basis set. The results suggests that the addition of electron-donating substituents to the conjugated molecules can diminish their energy gap value, which is beneficial to the photon harvesting. The lowest-lying absorption spectra of compounds substituted with electron donor groups exhibited a red-shift and a high oscillation factor compared with the unsubstituted molecule. Additionally, the ionization potential (IP), electron affinity (EA), reorganization energy (λ) and open-circuit voltage (Voc) of the molecules were evaluated. According to these values, the molecules show good photovoltaic properties, and efficient charge transfer for hole and electron and balanced charges.https://scielo.conicyt.cl/scielo.php?script=sci_arttext&pid=S0717-97072017000303637&lng=en&nrm=iso&tlng=e

Optoelectronic properties of triphenylamine based dyes for solar cell applications. A DFT study

Indexación: Scopus.GSM thanks to the Department of Chemistry at the Universidad Andres Bello, Concepcion, Chile. LHMH gratefully acknowledges financial support from CONACYT (Projects CB2015-257823) and to the Universidad Autónoma del Estado de Hidalgo.Dye-sensitized solar cells (DSSCs) based on triphenylamine (TPA) as a donor group linked with the acceptor cyanoacrylic acid electron acceptor by 2,2'-bithiophene as π-bridged (D-π-A) has been investigated by Density Functional Theory (DFT) at the B3LYP/6-311G(d,p) level of theory, to establish the conformational orientation of cyanoacrylic acid group as well as evaluate the effect of planarizing the 2,2'-bithiophene unit in position 3 and 3' by electron withdrawing or donor groups on the electronic structure properties of ground and doping(n,p) states. Also, the Time Dependent Density Functional Theory (TD-DFT) at the CPCM-TD-CAM-B3LYP//CAM-B3LYP/6-311G(d,p) level of theory were selected to modulate the electronic absorption spectra and charge-transfer capabilities of the molecules analyzed in the present work. The results indicate that adding an auxiliary donor or withdrawing group to the 2,2'-bithiophene in the (D-π-A) arrangement allow to modify the LUMO's energy of the dyes, while the HOMO's energy is slightly affected. © 2018 Sociedade Brasileira de Quimica. All rights reserved.http://quimicanova.sbq.org.br/imagebank/pdf/AR20170232.pd

Laboratory study on the effects of hydro kinetic turbines on hydrodynamics and sediment dynamics

© 2018 The Authors The need for hydrokinetic turbine wake characterisation and their environmental impact has led to a number of studies. However, a small number of them have taken into account mobile sediment bed effects. The aim of the present work is to study the impact of the presence of a horizontal-axis three-bladed turbine with the flow and a mobile sediment bed. We use a series of laboratory experiments with a scaled modelled turbine installed in a flume with a mobile sandy bed at the bottom. Acoustic instruments were used to monitor flow, suspended sediment and bed behaviour. Results show a velocity decrease of about 50% throughout the water column and no flow recovery after a distance of 15 rotor diameters. Clearly visible ripples in the absence of the model turbine were replaced by horseshoe-shaped scour pit in the near wake region, and a depositional heap in the far wake. Suspended sediment differences were recorded in the streamwise direction with a possible effect of the wake as far as 15 rotor diameters. These results imply potentially important effects on the efficiency of turbine arrays, if the flow were to be lower than expected, on turbine foundations and modify coastal sediment transport

Reliability of voluntary step execution behavior under single and dual task conditions

<p>Abstract</p> <p>Background</p> <p>The current study investigated the repeatability (test-retest reliability) of ground reaction force parameters recorded during a voluntary step execution under single (motor task) and dual task (motor and cognitive task) conditions for healthy adults and elderly individuals as well as the number of trials required to produce repeatable results.</p> <p>Methods</p> <p>Twenty-four healthy adults (21–63 years old) and 16 elderly adults (66–87 years) performed a voluntary rapid step execution following a tap on their heel while standing on a force platform under single and dual task conditions on three separate occasions. The first two tests were performed 30–60 minutes apart and the third test was performed a week later. Variables analyzed from the ground reaction force data included onset latency of step initiation (initiation phase), preparation and swing phases, foot-off and foot-contact times.</p> <p>Results</p> <p>Intraclass correlation coefficients (ICC(2,1)) were good to excellent across all parameters and test conditions for the pooled population and for elderly (0.74–0.92 and 0.62–0.88, respectively) except for the swing phase duration where lower values were seen (0.54–0.60 and 0.32–0.64 respectively). Values were similar under single and dual task conditions.</p> <p>Conclusion</p> <p>A voluntary step execution test, performed under single and dual task conditions especially foot-off and foot-contact times, is a reliable outcome measure that may be a useful tool to asses dynamic balance function for diagnostic purposes as well as clinical intervention trials.</p

The post-Minkowskian limit of f(R)-gravity

We formally discuss the post-Minkowskian limit of $f(R)$-gravity without adopting conformal transformations but developing all the calculations in the original Jordan frame. It is shown that such an approach gives rise, in general, together with the standard massless graviton, to massive scalar modes whose masses are directly related to the analytic parameters of the theory. In this sense, the presence of massless gravitons only is a peculiar feature of General Relativity. This fact is never stressed enough and could have dramatic consequences in detection of gravitational waves. Finally the role of curvature stress-energy tensor of $f(R)$-gravity is discussed showing that it generalizes the so called Landau-Lifshitz tensor of General Relativity. The further degrees of freedom, giving rise to the massive modes, are directly related to the structure of such a tensor.Comment: 9 page

f(R)f(R) gravity constrained by PPN parameters and stochastic background of gravitational waves

We analyze seven different viable $f(R)$-gravities towards the Solar System tests and stochastic gravitational waves background. The aim is to achieve experimental bounds for the theory at local and cosmological scales in order to select models capable of addressing the accelerating cosmological expansion without cosmological constant but evading the weak field constraints. Beside large scale structure and galactic dynamics, these bounds can be considered complimentary in order to select self-consistent theories of gravity working at the infrared limit. It is demonstrated that seven viable $f(R)$-gravities under consideration not only satisfy the local tests, but additionally, pass the above PPN-and stochastic gravitational waves bounds for large classes of parameters.Comment: 23 pages, 8 figure

Effect of olive oil in dairy cow diets on the fatty acid profile and sensory characteristics of cheese

The effect of dietary unrefined olive oil (OO) residues and hydrogenated vegetable oil (HVO) on the fatty acid profiles of milk and cheese and the sensory characteristics of cheeses was determined. For 9 weeks, animals were fed a control diet with no added lipid (n = 5 cows), or fat-supplemented diets containing OO or HVO (in both cases n = 5 cows; 30 g kg-1 dry matter). Compared with control and HVO, OO increased C18:1 cis-9, and C18:3 cis-9, cis-12, cis-15 fatty acids in milk; and also increased C18:1 trans-10, C18:1 trans-11, C18:1 cis-9, C18:2 cis-9, trans-11 and C18:3 cis-9, cis-12, cis-15 fatty acids in cheeses. OO reduced the number of holes, overall odour and acidity of cheeses, whereas HVO increased the cow milk odour, bitterness and acidity of cheeses. Overall, OO can improve the cheese fatty acid profile, but with adverse effects on sensory attributes

Probing the dark matter issue in f(R)-gravity via gravitational lensing

For a general class of analytic f(R)-gravity theories, we discuss the weak field limit in view of gravitational lensing. Though an additional Yukawa term in the gravitational potential modifies dynamics with respect to the standard Newtonian limit of General Relativity, the motion of massless particles results unaffected thanks to suitable cancellations in the post-Newtonian limit. Thus, all the lensing observables are equal to the ones known from General Relativity. Since f(R)-gravity is claimed, among other things, to be a possible solution to overcome for the need of dark matter in virialized systems, we discuss the impact of our results on the dynamical and gravitational lensing analyses. In this framework, dynamics could, in principle, be able to reproduce the astrophysical observations without recurring to dark matter, but in the case of gravitational lensing we find that dark matter is an unavoidable ingredient. Another important implication is that gravitational lensing, in the post-Newtonian limit, is not able to constrain these extended theories, since their predictions do not differ from General Relativity.Comment: 7 pages, accepted for publication in EPJ

Search for single top quarks in the tau+jets channel using 4.8 fb−1^{-1} of ppˉp\bar{p} collision data

We present the first direct search for single top quark production using tau leptons. The search is based on 4.8 fb$^{-1}$ of integrated luminosity collected in $p\bar{p}$ collisions at $\sqrt{s}$=1.96 TeV with the D0 detector at the Fermilab Tevatron Collider. We select events with a final state including an isolated tau lepton, missing transverse energy, two or three jets, one or two of them $b$ tagged. We use a multivariate technique to discriminate signal from background. The number of events observed in data in this final state is consistent with the signal plus background expectation. We set in the tau+jets channel an upper limit on the single top quark cross section of \TauLimObs pb at the 95% C.L. This measurement allows a gain of 4% in expected sensitivity for the observation of single top production when combining it with electron+jets and muon+jets channels already published by the D0 collaboration with 2.3 fb$^{-1}$ of data. We measure a combined cross section of \SuperCombineXSall pb, which is the most precise measurement to date.Comment: 12 pages, 5 figure

b-Jet Identification in the D0 Experiment

Algorithms distinguishing jets originating from b quarks from other jet flavors are important tools in the physics program of the D0 experiment at the Fermilab Tevatron p-pbar collider. This article describes the methods that have been used to identify b-quark jets, exploiting in particular the long lifetimes of b-flavored hadrons, and the calibration of the performance of these algorithms based on collider data.Comment: submitted to Nuclear Instruments and Methods in Physics Research