Estudo teórico das propriedades eletrônicas e termodinâmicas de nanofitas quasiperiódicas BCN

Nanoscale materials composed of boron, nitrogen, and carbon have unique properties and may be useful in new technologies. In this thesis, we investigate some properties of BCN nanoribbons constructed according to the Fibonacci quasiperiodic sequence. We analyze properties such as structural stability, electronic density of states, electronic specific heat, band structure, and energy band gap. We have performed first-principles calculations based on density functional theory implemented in the SIESTA code. The results showed that nanoribbons present a fixed value of the formation energy. The electronic density of states was used to calculate the specific heat. We found an oscillatory behavior of the electronic specific heat, in the low temperature regime. We analyze the electronic band structure to determine the energy band gap. The energy band gap oscillates as a function of the Fibonacci generation index n. Our work suggest that appropriate choice of the building block materials of the quasiperiodic sequence, may lead to a tuneable band gap of the quasiperiodic nanoribbons.

Projeto de um edifício para fins educacionais com foco na racionalização do consumo de água

The urban growth without the prior infrastructure has caused many environmental impacts such as the damage to quality of the water resources in the cities. Along with natural scarcity in some regions, this is one of the factors that limit the availability of drinking water. As a result, the conservation of drinking water is becoming one of the major concerns in sustainable architectural projects. Within this context, this dissertation proposes to develop the design of an educational building focusing on water consumption rationalization. The proposed project is located in UFRN Campus at Currais Novos, an area of warm and dry climate and low rainfall. The proposal seeks to integrate ways to reduce water consumption o to architecture, in order to exploit the advantages and savings. After quantifying the benefits achieved, it was concluded that it is possible to reduce significantly the drinking water consumption in educational buildings in universities using three principles: reduction the water consumption at the point of use, replacement of the water source and internal recycling. Calculations and simulations indicated that the proposed building may have water consumption up to 56% lower than if it would be provided by conventional facilities. Rationalization of water consumption brings direct and indirect benefits, with influences on the environmental, social and economic fields

Modelagem molecular na caracterização eletrônica de oligopeptídeos e na descrição quântica da interação fármaco-receptor

In this dissertation, the theoretical principles governing the molecular modeling were applied for electronic characterization of oligopeptide α3 and its variants (5Q, 7Q)-α3, as well as in the quantum description of the interaction of the aminoglycoside hygromycin B and the 30S subunit of bacterial ribosome. In the first study, the linear and neutral dipeptides which make up the mentioned oligopeptides were modeled and then optimized for a structure of lower potential energy and appropriate dihedral angles. In this case, three subsequent geometric optimization processes, based on classical Newtonian theory, the semi-empirical and density functional theory (DFT), explore the energy landscape of each dipeptide during the search of ideal minimum energy structures. Finally, great conformers were described about its electrostatic potential, ionization energy (amino acids), and frontier molecular orbitals and hopping term. From the hopping terms described in this study, it was possible in subsequent studies to characterize the charge transport propertie of these peptides models. It envisioned a new biosensor technology capable of diagnosing amyloid diseases, related to an accumulation of misshapen proteins, based on the conductivity displayed by proteins of the patient. In a second step of this dissertation, a study carried out by quantum molecular modeling of the interaction energy of an antibiotic ribosomal aminoglicosídico on your receiver. It is known that the hygromycin B (hygB) is an aminoglycoside antibiotic that affects ribosomal translocation by direct interaction with the small subunit of the bacterial ribosome (30S), specifically with nucleotides in helix 44 of the 16S ribosomal RNA (16S rRNA). Due to strong electrostatic character of this connection, it was proposed an energetic investigation of the binding mechanism of this complex using different values of dielectric constants (ε = 0, 4, 10, 20 and 40), which have been widely used to study the electrostatic properties of biomolecules. For this, increasing radii centered on the hygB centroid were measured from the 30S-hygB crystal structure (1HNZ.pdb), and only the individual interaction energy of each enclosed nucleotide was determined for quantum calculations using molecular fractionation with conjugate caps (MFCC) strategy. It was noticed that the dielectric constants underestimated the energies of individual interactions, allowing the convergence state is achieved quickly. But only for ε = 40, the total binding energy of drug-receptor interaction is stabilized at r = 18A, which provided an appropriate binding pocket because it encompassed the main residues that interact more strongly with the hygB - C1403, C1404, G1405, A1493, G1494, U1495, U1498 and C1496. Thus, the dielectric constant ≈ 40 is ideal for the treatment of systems with many electrical charges. By comparing the individual binding energies of 16S rRNA nucleotides with the experimental tests that determine the minimum inhibitory concentration (MIC) of hygB, it is believed that those residues with high binding values generated bacterial resistance to the drug when mutated. With the same reasoning, since those with low interaction energy do not influence effectively the affinity of the hygB in its binding site, there is no loss of effectiveness if they were replaced.

Propostas e discussões para o ensino de astronomia nos 1º e 2º ciclos do nível fundamental e na educação de jovens e adultos

This work aims to propose and to discuss methodologies and practical activities for Astronomy teaching in the 1st and 2nd cycles of the primary education and in the adult education. The proposals presented here were applied to students from the metropolitan region of Natal (RN), including students of the called normal education (formerly magisterial education) and of the undergraduate formation in pedagogy at the Instituto de Formação Superior Presidente Kennedy , and also, in particular, to teachers and students of public municipal school Escola Municipal Djalma Maranhão at the district of Felipe Maranhão II, also analyzing some didactic books used by these institutions. Several elements which we confronted with during this didactic-pedagogical experience were systematized, indicating principles, contents, reflections and procedures related to Astronomy teaching to students of those levels of education. Doing this we aim to make such an experience accessible to those interested in developing a similar approach involving the themes treated here as well as other ones related to Astronomy for those levels of education. The resources and practices implemented here aim to contribute to the effective realization of an interdisciplinary and contextualized education according to orientations proposed by the Parâmetros Curriculares Nacionais (Brazilian National Curricular Guidelines). In order to guarantee a broad accessibility to what we propose in this work, we intend to make available in printed form and also in an Internet page the procedures, instruction materials and texts we developed

Efeito do campo elétrico em nanocones formados por aln e BN: um estudo por primeiros princípios

The development of computers and algorithms capable of making increasingly accurate and rapid calculations as well as the theoretic foundation provided by quantum mechanics has turned computer simulation into a valuable research tool. The importance of such a tool is due to its success in describing the physical and chemical properties of materials. One way of modifying the electronic properties of a given material is by applying an electric field. These effects are interesting in nanocones because their stability and geometric structure make them promising candidates for electron emission devices. In our study we calculated the first principles based on the density functional theory as implemented in the SIESTA code. We investigated aluminum nitride (AlN), boron nitride (BN) and carbon (C), subjected to external parallel electric field, perpendicular to their main axis. We discuss stability in terms of formation energy, using the chemical potential approach. We also analyze the electronic properties of these nanocones and show that in some cases the perpendicular electric field provokes a greater gap reduction when compared to the parallel field