Quantum molecular dynamics simulations of conjugated polymers

The softness of conjugated polymers leads to strong coupling between polymer's electrons and lattice vibrations. Therefore, it is necessary to perform quantum molecular dynamics computer simulations in order to study their electronic and optical properties at molecular level. We have used self-consistent molecular dynamics calculations with interatomic forces evaluated from quantum mechanical calculations at the complete neglect of differential overlap level to discuss some of the issues relating to the electronic processes involved in polydiacetylene and poly(p-phenylene vinylene). Specifically addressed are the charge induced structural changes of the polymer chains and the intra-molecular charge mobility. The change in the chemical potential of individual polymer strands at zero temperature is also discussed. Our results suggest a geometrical distortion in the bond length distribution relative to the uncharged chains which is accompanied by changes in atomic charges at the distortion site. The charge carrier mobility is predicted to depend on the strength of the electric field, in accordance with experiments

Mesoscopic modelling of bipolar charge evolution in CN-PPV LEDs

Since various chances are possible in the molecular structure of the repeat unit, substituted poly(para-phenylenevinylene) (PPV) has ben used as active component in light-emitting diodes (LEDs) to obtain light emission in a wide range of colours.A major aspect determining device performance is the competition between current flow, trapping and recombination within the polymer layer. By suitable Monte Carlo calculations, we have performed computer experiments in which bipolar charge carriers are injected at constant rate in polymer networks made of cyano-substituted PPV chains with variable length and orientation. The intra-molecular electronic properties used in these simulations were calculated by a quantum molecular dynamics method. In order to assess the influence of cyano-substitution on the properties of single-layer PPV LEDs, we have focused our attention on bipolar charge evolution in time. Specifically addressed are the differences in electric field strength needed for intra-molecular charge mobility of electrons and holes and their consequences at mesoscopic scale. (C) 2004 Elsevier B.V. All rights reserved

Theoretical study of the influence of the morphology in polymer-based devices functioning

It is well known that the morphology of polymer-based optoelectronic devices can influence their efficiency, since the ways that polymer chains pack inside the active layer can influence not only the charge transport but also the optic properties of the device. By using a mesoscopic model we carried out computer experiments to study the influence of the polymer morphology on the processes of charge injection, transport, recombination and collection by the electrodes opposite to those where the injection of bipolar charge carriers take place. Our results show that for polymer layers where the conjugated segments have perpendicular and random orientation relative to the electrodes surface, the competition between charge collection and charge recombination is affected when the average conjugation length of the polymer strands increase. This effect is more pronounced with the increase of the potential barrier at polymer/electrode interfaces that limit charge injection and increase charge collection. For these molecular arrangements the intra-molecular charge transport plays a major role in device performance, being this effect negligible when the polymer molecules have their axis parallel to the electrodes. Although the polymer morphology modelled in this work is far from real, we believe that our model can give some insights on the role of the microstructure on the functioning of polymer-based devices.European Community Fund (FEDER)Fundação para a Ciência e a Tecnologia (FCT) – Programa Operacional “Ciência , Tecnologia, Inovação” – POCTI/CTM/41574/2001, CONC-REEQ/443/EEI/2005 e SFRH/BD/22143/200

Effect of molecular properties on the performance of polymer light-emitting diodes

The performance of a single layer polymer light-emitting diode depends on several interdependent factors, although recombination between electrons and holes within the polymer layer is believed to play an important role. Our aim is to carry out computer experiments in which bipolar charge carriers are injected in polymer networks made of poly(p-phenylene vinylene) chains randomly oriented. In these simulations, we follow the charge evolution in time from some initial state to the steady state. The intra-molecular properties of the polymer molecules obtained from self-consistent quantum molecular dynamics calculations are used in the mesoscopic model. The purpose of the present work is to clarify the effects of intra-molecular charge mobility and energy disorder on recombination efficiency. In particular, we find that charge mobility along the polymer chains has a serious influence on recombination within the polymer layer. Our results also show that energy disorder due to differences in ionization potential and electron affinity of neighbouring molecules affects mainly recombinations that occur near the electrodes at polymer chains parallel to them.Fundação para a Ciência e a Tecnologia (FCT) – Programa Operacional “Ciência, Tecnologia, Inovação” - POCTI/CTM/41574/2001Comunidade Europeia (CE). Fundo Europeu de Desenvolvimento Regional (FEDER

From planning to performance: the adaptation process as a determinant of outcomes

Currently, teams require adaptation to deal with work demands successfully. However, research concerning team adaptation should necessarily involve a greater empirical effort in defining under which conditions teams prove more adaptable. This article seeks to contribute to the literature by linking plan formulation, plan execution, and team learning behaviors with team outcomes (i.e., team-adaptation perception and objective performance). Participants formed 142 teams, which were involved in structured-problem solving task (i.e. a simulated management competition). Conditional process analysis was used to test a double-mediated relationship. Results show that, although not all parts of the model are directly associated, there is an indirect link from plan formulation to team outcomes through plan execution and team learning behaviors. Our results support the idea of adaptation as a process, providing four ways in which organizations can elicit changes in teams: increasing plan execution, promoting team learning, improving team adaptive behaviors themselves, and building teams composed of members who demonstrate individual adaptability

Chemostratigraphy of the Pliensbachian, Puesto Araya Formation (Neuquén Basin, Argentina)

In a preliminary attempt to establish an isotope stratigraphy, strontium, carbon and oxygen isotope ratios were determined from marine biogenic carbonates of Pliensbachian age, in the context of scheme of local ammonite Zones correlatable to the European Standard Zonation. Two sections, rio Atuel and arroyo Serrucho, of the mainly siliciclastic Puesto Araya Formation, Neuquen Basin, south-western Mendoza, Argentina, were studied. Specimens of the bivalve genera Weyla Bhom and Gryphaea Lamarck were selected for the isotopic determinations because of their low-Mg calcite original mineralogy and widespread presence. Scanning electron microscopy, X-ray diffraction and X-ray fluorescence spectrometry techniques were used to control the good degree of preservation of most of the biogenic material, as evidenced by pristine fabrics, 100% calcite composition and Sr, Mn and Fe concentrations. Although strontium isotope ratios are slightly scattered, it is possible to compare them with those of the Early Jurassic seawater reference curve. Carbon isotope signals show two relative maxima, correlatable with those recorded for the upper part of the Ibex Zone and the middle part of the Margaritatus Zone in various European sections, indicating the possible global significance of these events. d18O values were found to be unreliable for isotope stratigraphy, as they are largely depleted in comparison to those of coeval unaltered marine carbonates

Épocas de floração de cultivares de oliveira em Castelo Branco, Elvas e Santarém

Comunicação apresentada no III Simpósio Nacional de Olivicultura que decorreu em Castelo Branco, de 29 a 31 de Outubro, na Escola Superior Agrária do Instituto Politécnico de Castelo Branco.A época de floração da oliveira está determinada pelas características genéticas inerentes a cada cultivar e é influenciada por factores climatéricos, variáveis de ano para ano. Esta influência do clima pode provocar importantes modificações anuais nas épocas de floração, aspecto fundamental para a calendarização das técnicas culturais do olival. Para além desta influência, a caracterização das épocas de floração é, também, importante para o estudo e conhecimento da adaptação de diferentes cultivares a uma região e para os programas de melhoramento genético, entre outros. Neste trabalho caracteriza-se a época de floração de cinco cultivares de oliveira, nas regiões de Castelo Branco, Elvas e Santarém, durante os anos de 2000, 2001 e 2002. Os resultados obtidos revelaram a existência de diferenças nas datas de floração e na duração de floração, entre cultivares e regiões, mantendo-se constante a ordem de entrada das cultivares em floração. As condições climatéricas prevalecentes no período de Janeiro a Maio, nomeadamente as temperaturas, condicionaram o calendário da floração, exercendo uma marcada influência no momento de início da floração e na duração do período de floração

Mesoscopic modelling of 2-CN-PPV/PPV polymer LED

Although optoelectronic devices made of polymers are very attractive ones (low cost, easy to make), problems related to charge transport, exciton quenching, among others, can be an obstacle for their performance. The use of heterojunctions made of two polymers can be a strategy for improving the efficiency of polymer light emitting diodes (PLEDs) at low bias. Here we present a theoretical study of the influence of bilayer structure in a PLED made of PPV and 2-CN-PPV, by adopting a mesoscopic approach. Our results show that the presence of the polymer/polymer interface improves charge injection and leads to a confinement of charges near it, which will increase the number recombination events in the middle of the device compared to the equivalent single-layer PLEDs.Fundação para a Ciência e a Tecnologia (FCT) Programa Operacional “Ciência , Tecnologia, Inovação” POCTI/CTM/41574/2001, CONC-REEQ/443/EEI/2001 e SFRH/BD/22143/200

A centennial catalogue of hydro-geomorphological events and their atmospheric forcing

The DISASTER database records 1969 unique hydro-geomorphologic cases (floods and landslides) that generated human damages in Portugal during a 150 year-period (1865–2015. The main purposes of this work are the following: to present a national disaster events catalogue; to analyse the atmospheric conditions and to discuss the role of rainfall as main driving force of the hydro-geomorphological disaster events. The main Circulation Weather Types (CWTs) and the presence of Atmospheric Rivers (ARs) of each day of the disaster events were classified using the 20CR dataset (1865–2014) and the NCEP/NCAR reanalysis (2015). These datasets were used to compute the daily cumulative precipitation and the long term climatological year accumulated precipitation 10th, 50th, 90th and 95th percentile spanning 1865–2015 and the accumulated rainfall conditions after and before each disaster event. In the central and northern Portugal Disaster events are mainly driven by southwest (SW), west (W), northwest (NW) and Cyclonic (C) Weather Types, whereas the CWTs with a southern and eastern component [east (E), southeast (SE) and south (S)] are the main drivers in the south part of the country. Cyclonic CWT is widely associated with convective systems that can generate flash floods and urban floods often responsible for fatalities and injured people. CWTs with a westerly component can be associated to prolonged wet periods that can induce flood events in the main rivers and landslides in the mountain areas. The methodology used to build this disaster event catalogue can be applicable to other study areas, namely the North Atlantic and the Mediterranean regions, where the flood and landslides extremes are related to the atmospheric circulation.info:eu-repo/semantics/publishedVersio