Modelling the effect of nonplanarity on charge transport along conjugated polymer chains

Conjugated polymers show interesting properties that make them appropriated for nanoelectronics. Several studies of poly(p-phenylene vinylene) (PPV) have suggested that each polymer chain consists of several planar segments, with conjugation length of nanoscale dimension, linked by twists or kinks. A pronounced twist between two planar segments in a PPV chain not only causes loss of main-chain conjugation but it may also alter electron and hole mobility along the chain, which has further implications for the percolation of charge through the polymer film. We used self-consistent quantum molecular dynamics calculations to provide information on the electric field needed to move the injected charges (either electrons or holes) along the planar segments of PPV and to cross the twist between two planar segments perpendicular to each other. Field-dependent charge mobility was also estimated for conjugated segments of various lengths. Our results suggest that electrons can cross the twist between adjacent planar segments for lower applied electric fields than holes if there is no more than one electronic charge (electron or hole) on the PPV chain, otherwise similar fields are needed.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/11231/200

Modelling the effects of the anode work function in PPV LED

Transparent conducting oxides are widely used as the transparent electrode in polymer light emitting diodes (PLEDs). The physical properties of these materials and consequently device performance strongly depend on their processing and surface treatment. The injection of charge from the transparent electrode into the polymer layer occurs by tunnelling through a potential barrier from the electrode to molecules close to it. This barrier is influenced by the difference in the relevant energy levels of electrode material and polymer molecules, the external applied potential, the Coulomb potential of the charges present in the polymer layer and the potential of their image charges on the electrodes, and may also be altered by electrode degradation effects. A better understanding of the effect of varying this potential barrier on the functioning of PLED is necessary to achieve further improvements in these applications. Here we present a theoretical study of the influence of changes in the potential barrier at the transparent electrode, on bipolar charge evolution through thin polymer layers, in the absence of defects and impurity states, while the other electrode functions as an ohmic contact. Results of a mesoscopic model provide insight into bipolar charge injection, charge and recombination distribution throughout the polymer layer, and may suggest new materials and processing methods to optimize these optoelectronic devices.FEDER.Fundação para a Ciência e a Tecnologia (FCT) – Programa Operacional “Ciência , Tecnologia, Inovação” – POCTI/CTM/41574/2001, CONC-REEQ/443/EEI/2005; SFRH/BD/22143/2005

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

Active Brownian Particles. From Individual to Collective Stochastic Dynamics

We review theoretical models of individual motility as well as collective dynamics and pattern formation of active particles. We focus on simple models of active dynamics with a particular emphasis on nonlinear and stochastic dynamics of such self-propelled entities in the framework of statistical mechanics. Examples of such active units in complex physico-chemical and biological systems are chemically powered nano-rods, localized patterns in reaction-diffusion system, motile cells or macroscopic animals. Based on the description of individual motion of point-like active particles by stochastic differential equations, we discuss different velocity-dependent friction functions, the impact of various types of fluctuations and calculate characteristic observables such as stationary velocity distributions or diffusion coefficients. Finally, we consider not only the free and confined individual active dynamics but also different types of interaction between active particles. The resulting collective dynamical behavior of large assemblies and aggregates of active units is discussed and an overview over some recent results on spatiotemporal pattern formation in such systems is given.Comment: 161 pages, Review, Eur Phys J Special-Topics, accepte

Degradação parcial de 17β-estradiol por cloração aplicada ao tratamento da água

O objetivo do estudo foi avaliar a degradação do hormônio 17β-estradiol com doses de cloro e tempos de contato comumente utilizados em estações de tratamento de água. A aplicação de cloro levou a pequenas alterações na maioria das variáveis analisadas. A concentração inicial de 17β-estradiol influenciou a remoção pelo cloro, e observou-se que o aumento da dose de cloro aumentou a remoção do 17β-estradiol até a dose de 2 mg.L-1. A maior remoção de hormônio obtida foi de 99%, e a inativação dos microrganismos indicadores, E. coli e coliformes totais foi de até 5,6 log para valores de CT maiores que 14 mg.min.L-