Intra-molecular properties of DMeOPPV studied by quantum molecular dynamics

Introducing methoxy electron donor groups into a poly(para-phenylene vinylene) (PPV) chain will lead to the appearance of unique electronic properties at the molecular scale which should affect the overall properties of light-emitting diodes based on these polymers. Self-consistent quantum molecular dynamics calculations have been used to provide information on intra-molecular properties of poly(2,5-dimethoxy-para-phenylene vinylene) (DMeOPPV), which are relevant for the modelling and characterization of polymer light-emitting diodes at nanometric length scale. We focus our attention on those properties that have been somewhat neglected in previous literature: the charge distribution associated with positive and negative charge carriers and their intra-molecular mobility when an electric field is applied.Fundação para a Ciência e a Tecnologia (FCT) – Programa Operacional “Ciência, Tecnologia, Inovação” - POCTI/CTM/41574/2001, SFRH/BD/11231/2002.Comunidade Europeia (CE). Fundo Europeu de Desenvolvimento Regional (FEDER

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

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

MAPEAMENTO DE RISCO GEOMORFOLÓGICO NA COMUNIDADE DO JACÓ - ROCAS - NATAL, RN.

O objetivo deste trabalho é identificar e classificar os pontos mais vulneráveis ao risco de deslizamento na comunidade do Jacó, inserida no bairro das Rocas, Natal/RN. A identificação, estudo e posterior mapeamento da área foram possíveis através de levantamentos bibliográficos, de campo e aplicação da metodologia proposta para a pesquisa (GUERRA, 2009). Dessa forma, foi praticável a obtenção de resultados, no que diz respeito aos pontos mais vulneráveis da área

Comparative photodynamic inactivation of bioluminescent E. coli by pyridinium and inverted pyridinium chlorins

Photodynamic inactivation (PDI) is a therapeutic approach in study due to the ability to reduce or completely eliminate the bacterial strains without the development of resistance mechanisms. In this therapeutic methodology the cationic chlorins (Chls) with pyridinium or inverted pyridinium moieties are one of the photosensitizers exploited in our biological approaches. In this context, we synthesized and characterized new free-base and zinc(II) complexes of pyridinium or inverted pyridinium Chl derivatives (1b, 2, 2a and 2b, respectively) for the inactivation of Escherichia coli (E. coli). The PDI assay was performed with white light irradiation delivered at a fluence rate of 25 mW cm−2. The obtained results of this study demonstrate high PDI efficiency of the zinc(II) metallated Chl 1b, reaching the detection limit of the bioluminescent method (5.2 log reduction) in 45 min of irradiation.publishe

The effect of the intramolecular properties in single-carrier polymer diodes

The electric behaviour of polymer diodes has the influence of several factors such as the electrodes work function, the experimental conditions used to deposit the active component or the chemistry of the polymer. Although experimentally it is possible to study the effect of some of these factors on the device performance, for instance by changing the chemical structure of the polymer used or the type of electrodes, it is impossible to study individually each one of these effects because changing one of them can influence the others. Quantum mechanical calculations have shown that depending on the chemical structure of the polymer, its intramolecular properties (e.g. ionization potential, electron affinity or intramolecular charge mobility) can be changed. To understand the effect of the intramolecular properties in the performance of polymer diodes we use a generalized dynamical Monte Carlo method that considers the nanostructure of the polymer layer and the main electronic processes involved in diode functioning. Our results show that the influence of the intramolecular properties on the electric behaviour of pristine polymer-diodes with ohmic contacts depends on the morphology of the polymer layer at nanoscale that can alter not only hole and electron current density for the same applied electric field but also charge density and charge distribution inside the polymer layer.Fundação para a Ciência e a Tecnologia (FCT) – POCTI/CTM/41574/2001; CONC-REEQ/443/EEI/2005; SFRH/BD/22143/2005FEDE

Fear of cancer recurrence : a qualitative systematic review and meta-synthesis of patients' experiences

Fear of cancer recurrence (FCR) is a significant issue for most cancer survivors, with nearly half of cancer survivors reporting it at moderate to high levels of intensity. We aimed to further explore the experience of having FCR from the point of view of patients by systematically reviewing qualitative studies. Following PRISMA guidelines, 87 qualitative studies were selected. All participants' quotes about FRC were extracted, then analysed using a conceptual framework based on the emotion-focused therapy theory of emotion schemes, which consist of experienced/implicit emotions, along with perceptual-situational, bodily-expressive, symbolic-conceptual and motivational-behavioral elements. According to participant descriptions, FCR was found to be an intense, difficult, multi-dimensional experience. Considering the diversity of experiences identified, it is useful to look at FCR as an emotional experience that extends along a continuum of adaptive and maladaptive responses. For some participants, FCR was described in trauma-like terms, including forms of re-experiencing, avoidance, negative thoughts and feelings, and arousal or reactivity related to cancer-related triggers or memories. Vivid metaphors expressing vulnerability and conflict also reflect the strong impact of FCR in patients' lives and can help therapists empathize with their clients

Butyltin compounds in a sediment core from the old Tilbury basin, London, UK

Sections from a sediment core taken from the River Thames were analysed for butyltin species using gas chromatography with species-specific isotope dilution mass spectrometry. Results demonstrated that in most samples tributyltin concentrations of 20–60 ng/g accounted for <10% of the total butyltin species present, which is in agreement with data from other sediment samples which were historically contaminated with tributyltin. Vertical distribution of the organotin residues with depth throughout the core, with data on organochlorine compounds and heavy metals allowed for the construction of a consistent hypothesis on historical deposition of contaminated sediments. From this it was possible to infer that the concentrations of tributyltin in sediments deposited during the early 1960s were in the order of 400–600 lg/g by using degradation rate constants derived by other workers. Such values fall well within the range quoted for harbour sediments in the literature

The controlled teleportation of an arbitrary two-atom entangled state in driven cavity QED

In this paper, we propose a scheme for the controlled teleportation of an arbitrary two-atom entangled state $|\phi>_{12}=a|gg>_{12}+b|ge>_{12}+c|eg>_{12}+d|ee>_{12}$ in driven cavity QED. An arbitrary two-atom entangled state can be teleported perfectly with the help of the cooperation of the third side by constructing a three-atom GHZ entangled state as the controlled channel. This scheme does not involve apparent (or direct) Bell-state measurement and is insensitive to the cavity decay and the thermal field. The probability of the success in our scheme is 1.0.Comment: 10 page