The effects of water molecules on the electronic and structural properties of peptide nanotubes

The self-assembly of short amino acid chains appears to be one of the most promising strategies for the fabrication of nanostructures. Their solubility in water and the possibility of chemical modification by targeting the amino or carboxyl terminus give peptide-based nanostructures several advantages over carbon nanotube nanostructures. However, because these systems are synthesized in aqueous solution, a deeper understanding is needed on the effects of water especially with respect to the electronic, structural and transport properties. In this work, the electronic properties of l-diphenylalanine nanotubes (FF-NTs) have been studied using the Self-Consistent Charge Density-Functional-based Tight-Binding method augmented with dispersion interaction. The presence of water molecules in the central hydrophilic channel and their interaction with the nanostructures are addressed. We demonstrate that the presence of water leads to significant changes in the electronic properties of these systems decreasing the band gap which can lead to an increase in the hopping probability and the conductivity. © the Owner Societies 2013.

Ergodic crossover in partially self-avoiding stochastic walks

Consider a one-dimensional environment with N randomly distributed sites. An agent explores this random medium moving deterministically with a spatial memory μ. A crossover from local to global exploration occurs in one dimension at a well-defined memory value μ1=log2N. In its stochastic version, the dynamics is ruled by the memory and by temperature T, which affects the hopping displacement. This dynamics also shows a crossover in one dimension, obtained computationally, between exploration schemes, characterized yet by the trajectory size (Np) (aging effect). In this paper we provide an analytical approach considering the modified stochastic version where the parameter T plays the role of a maximum hopping distance. This modification allows us to obtain a general analytical expression for the crossover, as a function of the parameters μ, T, and Np. Differently from what has been proposed by previous studies, we find that the crossover occurs in any dimension d. These results have been validated by numerical experiments and may be of great value for fixing optimal parameters in search algorithms. © 2013 American Physical Society.

Simulação computacional de materiais com elétrons fortemente interagentes: DMRG aplicado a super-redes Hubbard com modulação de condução entre camadas

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

Modelo estatístico de rede de resistores para o estudo de processos de condução em nanocompósitos poliméricos

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Estudo da correlação entre propriedades não-ôhmicas, processos de relaxação dielétrica e microestrutura de cerâmicas policristalinas do tipo (Ca IND. 1/4 Cu IND. 3/4)TiO IND. 3

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Proposta de uma abordagem de análise para a implantação de plataformas logísticas

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Transport properties of polycrystalline boron doped diamond

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Investigation of the dielectric relaxation processes in PbZr0.65Ti0.35O3-BaFe12O19 multiferroic ceramic composites

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

Propriedades físicas de vidros Sb2O3-P2O5

This work presents experimental results of some physical properties of antimony phosphate glasses with compositions (x) Sb2O3 - (1-x) P2O5 (x = 0.75, 0.85, 0.90). Mechanical, thermal, optical and electrical properties were investigated: density, elastic moduli (Young's moduli and Poisson's ratio), Vickers microhardness, coefficient of thermal expansion, glass transition temperature, refractive index and electrical conductivity (for x = 0.75). There was no evidence of electronic conductivity by bipolaron hopping. Measurements of energy dispersive spectroscopy (EDS) showed that volatilization of Sb2O3 takes place during the glass melting

Caracterização e aplicação da Blenda PEDOT : PSS/PVA na construção de eletrodos transparentes e dispositivos eletroluminescentes

Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES)

Electrical, mechanical, and thermal analysis of natural rubber/polyaniline-DBSA composite

Conselho Nacional de Desenvolvimento Científico e Tecnológico (CNPq)

Structural and functional insights into the conductive pili of Geobacter sulfurreducens revealed in molecular dynamics simulations

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

Ordered phases in the extended Hubbard model

A novel method to probe the diverse phases for the extended Hubbard model (EHM), including the correlated hopping term, is presented. We extend an effective medium approach [1] to a bipartite lattice, allowing for charge- and/or spin-ordered phases. We calculate the necessary correlation functions to build the EHM phase diagram.