Crystal engineering using functionalized adamantane

We performed a first principles investigation on the structural, electronic, and optical properties of crystals made of chemically functionalized adamantane molecules. Several molecular building blocks, formed by boron and nitrogen substitutional functionalizations, were considered to build zincblende and wurtzite crystals, and the resulting structures presented large bulk moduli and cohesive energies, wide and direct bandgaps, and low dielectric constants (low-$\kappa$ materials). Those properties provide stability for such structures up to room temperature, superior to those of typical molecular crystals. This indicates a possible road map for crystal engineering using functionalized diamondoids, with potential applications ranging from space filling between conducting wires in nanodevices to nano-electro-mechanical systems

Electronic properties and hyperfine fields of nickel-related complexes in diamond

We carried out a first principles investigation on the microscopic properties of nickel-related defect centers in diamond. Several configurations, involving substitutional and interstitial nickel impurities, have been considered either in isolated configurations or forming complexes with other defects, such as vacancies and boron and nitrogen dopants. The results, in terms of spin, symmetry, and hyperfine fields, were compared with the available experimental data on electrically active centers in synthetic diamond. Several microscopic models, previously proposed to explain those data, have been confirmed by this investigation, while some models could be discarded. We also provided new insights on the microscopic structure of several of those centers.Comment: 21 pages, 8 figure

Decay of metastable phases in a model for the catalytic oxidation of CO

We study by kinetic Monte Carlo simulations the dynamic behavior of a Ziff-Gulari-Barshad model with CO desorption for the reaction CO + O $\to$ CO$_2$ on a catalytic surface. Finite-size scaling analysis of the fluctuations and the fourth-order order-parameter cumulant show that below a critical CO desorption rate, the model exhibits a nonequilibrium first-order phase transition between low and high CO coverage phases. We calculate several points on the coexistence curve. We also measure the metastable lifetimes associated with the transition from the low CO coverage phase to the high CO coverage phase, and {\it vice versa}. Our results indicate that the transition process follows a mechanism very similar to the decay of metastable phases associated with {\it equilibrium} first-order phase transitions and can be described by the classic Kolmogorov-Johnson-Mehl-Avrami theory of phase transformation by nucleation and growth. In the present case, the desorption parameter plays the role of temperature, and the distance to the coexistence curve plays the role of an external field or supersaturation. We identify two distinct regimes, depending on whether the system is far from or close to the coexistence curve, in which the statistical properties and the system-size dependence of the lifetimes are different, corresponding to multidroplet or single-droplet decay, respectively. The crossover between the two regimes approaches the coexistence curve logarithmically with system size, analogous to the behavior of the crossover between multidroplet and single-droplet metastable decay near an equilibrium first-order phase transition.Comment: 27 pages, 22 figures, accepted by Physical Review

Adubação Nitrogenada para Cultivares de Mamona no Rio Grande do Sul.

bitstream/item/30444/1/boletim-77.pd

Avaliação da composição química de três híbridos de milho (Zea mays L.) em quatro estádios de maturação.

O objetivo deste experimento foi avaliar a composição química da planta original inteira dos híbridos de milho BRS 1035, BRS 1031 e BRS 1001 em quatro idades de corte, a partir da determinação dos parâmetros: matéria seca (MS), proteína bruta (PB), fibra detergente neutro (FDN) e fibra detergente ácido (FDA). O delineamento utilizado foi inteiramente casualizado com fatorial3 (híbridos) x 4 (idades de corte), sendo as médias comparadas pelo teste SNK (P<0,05). Todos os híbridos apresentaram aumento do teor de MS de 87 para 171 dias. Os híbridos BRS 1031 e BRS 1001 apresentaram diferença (P<0,05) nos valores de MS entre todos os cortes; em contrapartida, o híbrido BRS 1035, aos 94 e 101 dias, apresentou valores de MS semelhantes (P<0,05) entre si. Os teores de PB do híbrido BRS 1031 aos 94 e 10 I dias foram semelhantes entre si (P<O,05) e inferiores aos demais (P<O,05); já o BRS 1001, aos 101 dias, foi inferior (P<O,05) aos demais cortes. O teor de PB aos 171 dias foi maior do que a encontrada aos 10 I dias nos híbridos BRS 1031 e BRS 100 I, provavelmente, devido à maior porcentagem de espigas no último corte. O teor de MS aumentou com o avanço da maturidade em todos os híbridos de milho sendo o valor recomendado para ensilagem observado em torno de 94 dias. Os híbridos avaliados neste trabalho possuem composição química compatível com ensilagem, aos 94 dias de idade, e rolão de milho, aos 171 dias de idade

Probing QCD dynamics in two-photon interactions at high energies

In this paper the two-photon interactions at high energies are investigated considering different approaches for the QCD dynamics. In particular, we calculate the $\gamma^* \gamma^*$ total cross section in different theoretical approches and present a comparison among the predictions of the BFKL dynamics at leading and next-to-leading order with those from saturation physics. We analyze the possibility that the future linear colliders could discriminate between these different approaches.Comment: 14 pages, 2 figures. Version to be published in Journal of Physics G: Nuclear and Particle Physic