On the unzipping mechanisms of carbon nanotubes: Insights from reactive molecular dynamics simulations

Unzipping carbon nanotubes (CNTs) is considered one of the most promising approaches for the controlled and large-scale production of graphene nanoribbons (GNR). These structures are considered of great importance for the development of nanoelectronics because of its dimensions and intrinsic nonzero band gap value. Despite many years of investigations some details on the dynamics of the CNT fracture/unzipping processes remain unclear. In this work we have investigated some of these process through molecular dynamics simulations using reactive force fields (ReaxFF), as implemented in the Large-scale Atomic/Molecular Massively Parallel Simulator (LAMMPS) code. We considered multi-walled CNTs of different dimensions and chiralities and under induced mechanical stretching. Our preliminary results show that the unzipping mechanisms are highly dependent on CNT chirality. Well-defined and distinct fracture patterns were observed for the different chiralities. Armchair CNTs favor the creation of GNRs with well-defined armchair edges, while zigzag and chiral ones produce GNRs with less defined and defective edges. © 2012 Materials Research Society.

Role of the range of the dipole function in the classical dynamics of molecular dissociation

The dissociation dynamics of heteronuclear diatomic molecules induced by infrared laser pulses is investigated within the framework of the classical driven Morse oscillator. The interaction between the molecule and the laser field described in the dipole formulation is given by the product of a time-dependent external field with a position-dependent permanent dipole function. The effects of changing the spatial range of the dipole function in the classical dissociation dynamics of large ensembles of trajectories are studied. Numerical calculations have been performed for distinct amplitudes and carrier frequencies of the external pulses and also for ensembles with different initial energies. It is found that there exist a set of values of the dipole range for which the dissociation probability can be completely suppressed. The dependence of the dissociation on the dipole range is explained through the examination of the Fourier series coefficients of the dipole function in the angle variable of the free system. In particular, the suppression of dissociation corresponds to dipole ranges for which the Fourier coefficients associated with nonlinear resonances are null and the chaotic region in the phase space is reduced to thin layers. In this context, it is shown that the suppression of dissociation of heteronuclear molecules for certain frequencies of the external field is a consequence of the finite range of the corresponding permanent dipole. © 2013 American Physical Society.

Fermion localization on branes with generalized dynamics

In this letter we consider a specific model of braneworld with nonstandard dynamics diffused in the literature, specifically we focus our attention on the matter energy density, the energy of system, the Ricci scalar and the thin-brane limit. As the model is classically stable and capable of localize gravity, as a natural extension we address the issue of fermion localization of fermions on a thick brane constructed out from one scalar field with nonstandard kinetic terms coupled with gravity. The contribution of the nonstandard kinetic terms to the problem of fermion localization is analyzed. It is found that the simplest Yukawa coupling η ωφ ω supports the localization of fermions on the thick brane. It is shown that the zero mode for left-handed fermions can be localized on the thick brane depending on the values for the coupling constant η. Copyright © EPLA, 2013.

Cosmological dynamics of tachyonic teleparallel dark energy

A detailed dynamical analysis of the tachyonic teleparallel dark energy model, in which a noncanonical scalar field (tachyon field) is nonminimally coupled to gravitation, is performed. It is found that, when the nonminimal coupling is ruled by a dynamically changing coefficient α≡f ,φ/√f, with f(φ) an arbitrary function of the scalar field φ, the Universe may experience a field-matter-dominated era φMDE, in which it has some portions of the energy density of φ in the matter dominated era. This is the most significant difference in relation to the so-called teleparallel dark energy scenario, in which a canonical scalar field (quintessence) is nonminimally coupled to gravitation. © 2013 American Physical Society.

O operador espalhamento para férmions num campo externo em Thermofield Dynamics

Pós-graduação em Física - IFT

Study of pK Values and Effective Dielectric Constants of Ionizable Residues in Pentapeptides and in Staphylococcal Nuclease (SNase) Using a Mean-Field Approach

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

A Method to Estimate the Population Level of Aceria litchii (Prostigmata: Eriophyidae) and a Study of the Population Dynamics of This Species and Its Predators on Litchi Trees in Southern Brazil

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Statics and dynamics of a binary dipolar Bose-Einstein condensate soliton

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Effective field theory methods to model compact binaries

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Quantitative and qualitative dynamics of exotic and native blowflies ( Diptera: Calliphoridae) with migrations among municipalities

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Bending of Layer-by-Layer Films Driven by an External Magnetic Field

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)

Population dynamics of Aceodromus convolvuli (Acari: Mesostigmata: Blattisociidae) on spontaneous plants associated with Jatropha curcas in central Brazil

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Morphological effects of flooding on Styrax pohlii and the dynamics of physiological responses during flooding and post-flooding conditions

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

A new probabilistic canopy dynamics model (SLCD) that is suitable for evergreen and deciduous forest ecosystems

There are strong uncertainties regarding LAI dynamics in forest ecosystems in response to climate change. While empirical growth & yield models (G&YMs) provide good estimations of tree growth at the stand level on a yearly to decennial scale, process-based models (PBMs) use LAI dynamics as a key variable for enabling the accurate prediction of tree growth over short time scales. Bridging the gap between PBMs and G&YMs could improve the prediction of forest growth and, therefore, carbon, water and nutrient fluxes by combining modeling approaches at the stand level.Our study aimed to estimate monthly changes of leaf area in response to climate variations from sparse measurements of foliage area and biomass. A leaf population probabilistic model (SLCD) was designed to simulate foliage renewal. The leaf population was distributed in monthly cohorts, and the total population size was limited depending on forest age and productivity. Foliage dynamics were driven by a foliation function and the probabilities ruling leaf aging or fall. Their formulation depends on the forest environment.The model was applied to three tree species growing under contrasting climates and soil types. In tropical Brazilian evergreen broadleaf eucalypt plantations, the phenology was described using 8 parameters. A multi-objective evolutionary algorithm method (MOEA) was used to fit the model parameters on litterfall and LAI data over an entire stand rotation. Field measurements from a second eucalypt stand were used to validate the model. Seasonal LAI changes were accurately rendered for both sites (R-2 = 0.898 adjustment, R-2 = 0.698 validation). Litterfall production was correctly simulated (R-2 = 0.562, R-2 = 0.4018 validation) and may be improved by using additional validation data in future work. In two French temperate deciduous forests (beech and oak), we adapted phenological sub-modules of the CASTANEA model to simulate canopy dynamics, and SLCD was validated using LAI measurements. The phenological patterns were simulated with good accuracy in the two cases studied. However, IA/max was not accurately simulated in the beech forest, and further improvement is required.Our probabilistic approach is expected to contribute to improving predictions of LAI dynamics. The model formalism is general and suitable to broadleaf forests for a large range of ecological conditions. (C) 2014 Elsevier B.V. All rights reserved.

Solitons in atomic condensates, with optical lattices and field-induced dipole moments

Fundação de Amparo à Pesquisa do Estado de São Paulo (FAPESP)