Dissertation/Thèse

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2024
Thèses
1
  • Weverson Lucas Aguiar de Paula Silva
  • Computational Study of Thermal and Mechanical Properties of Monolayers and Pentagraphene Nanotubes using Classical Molecular Dynamics

  • Leader : MARCELO LOPES PEREIRA JUNIOR
  • MEMBRES DE LA BANQUE :
  • GESIEL GOMES SILVA
  • LUIZ ANTONIO RIBEIRO JUNIOR
  • MARCELO LOPES PEREIRA JUNIOR
  • PAULO EDUARDO DE BRITO
  • Data: 28 mai 2024


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  • Carbon exhibits a variety of allotropes in different physical states, benefiting from its chemical valence capacity to generate a wide range of structures. A new twodimensional carbon allotrope, pentagraphene (PG-yne), was recently introduced in a theoretical study. This unique structure is derived from pentagraphene by incorporating acetylenic bonds between sp2 and sp3 hybridized carbon atoms. In the same study, it is predicted that pentagraphyne is capable of withstanding temperatures as high as 1000 K, and bandgap of 1.0 eV. Although its electronic and structural properties have been reported in the literature, its mechanical properties have not yet been studied, both in its monolayer form and in nanotubes, covering different chiralities and diameters, and this work aims to fill this gap in the literature. Accordingly, fully atomistic reactive molecular dynamics simulations were conducted using the ReaxFF (Reactive Force Field) potential for this study. In this perspective, the results indicate that the Young's modulus of PG-ene monolayers is approximately 51 GPa at room temperature, while for nanotubes, regardless of their chirality, it is around 45 GPa. Furthermore, it was observed that PG-ene-based systems exhibit an extensive and relatively flat plastic region before reaching the point of total fracture (critical strain), both for uniand bidimensional cases. Regarding thermal properties, a melting point at approximately 3600 K was identified, accompanied by a phase transition around 1100 K.

2
  • Fernando Júnio Soares Beserra
  • Study of the effects of radiation on h-BN monolayers and characterization of MoS2 and SnSe2 thin films obtained by mechanical exfoliation.

  • Leader : JORLANDIO FRANCISCO FELIX
  • MEMBRES DE LA BANQUE :
  • FILIPPO GHIGLIENO
  • JORLANDIO FRANCISCO FELIX
  • MARCELO LOPES PEREIRA JUNIOR
  • VIRGÍLIO DE CARVALHO DOS ANJOS
  • Data: 15 juil. 2024


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  • This dissertation explores the structural and morphological characterization of two-dimensional (2D) materials, specifically hexagonal boron nitride (h-BN), molybdenum disulfide (MoS₂), and tin diselenide (SnSe₂). The research was developed focusing on two main aspects: investigating the effects of gamma radiation on h-BN monolayers and developing an innovative mechanical exfoliation method for fabricating thin films of MoS₂ and SnSe₂.
    For h-BN, monolayers were grown on different substrates using chemical vapor deposition (CVD) and subsequently subjected to varying doses of gamma radiation. The structural and morphological changes induced by radiation were studied using Raman spectroscopy and atomic force microscopy (AFM). The study provides insights into the resistance of monolayers when subjected to high doses of high-energy radiation.
    The second part of the research involves the synthesis of MoS₂ and SnSe₂ thin films through a mechanical exfoliation technique developed in our laboratory. The exfoliated films were characterized using Raman spectroscopy, AFM, and X-ray diffraction (XRD) to determine their structural integrity and layer thickness. The results demonstrate the feasibility of this method for producing high-quality 2D materials with controlled thickness, paving the way for their use in advanced electronic and optoelectronic applications.
    This work contributes to a broader understanding of 2D materials, their interaction with radiation, and innovative methods for their fabrication, which are critical for future technological advancements.
2023
Thèses
1
  • Údine Rodrigues de Oliveira
  • Synthesis of carbon quantum dots and their use in the fabrication of sensors based on surface plasmon resonance.

  • Leader : ARTEMIS MARTI CESCHIN
  • MEMBRES DE LA BANQUE :
  • ARTEMIS MARTI CESCHIN
  • FRANCISCARLOS GOMES DA SILVA
  • PAULO EDUARDO DE BRITO
  • ROSEANY DE VASCONCELOS VIEIRA LOPES
  • Data: 17 févr. 2023


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  • Throughout this research, the synthesis of Carbon Quantum Dots (CQDs) was carried out using Peat as a precursor. The microstructure and morphology of the precursor and nanomaterial were analyzed using X-ray Diffraction, Fourier Transform Infrared Spectroscopy (FTIR), UV-Vis Spectroscopy, Photoluminescence Spectroscopy (FL), and Transmission Electron Microscopy of High Resolution (HRTEM). Quantum dots were deposited on a gold/Optical Glass BK7 substrate using the SpinCoating technique in order to use it as a sensory device based on Surface Plasmonic Resonance (SPR). The setup adopted for the elaboration of the experimental apparatus was the Kretschmann configuration. Next, the Reflection Intensity curves were generated as a function of the Incidence Angle characteristic of the device, called SPR curves. The same curves were also generated for the devices in the presence of ammonia. In the same way, the SPR curves were generated, with and without ammonia, for the device with CQDs deposition, and the graphs were then compared. From this comparison, it was possible to observe an improvement in the sensor response with CQDs when exposed to the analyte.

2
  • Juliano de Souza Santos
  •  "Superparamagnetic relaxation of ferrite nanoparticles in systems with dipole interactions"

  • Leader : JEROME DEPEYROT
  • MEMBRES DE LA BANQUE :
  • FRANCISCARLOS GOMES DA SILVA
  • GUILHERME SIQUEIRA GOMIDE
  • JEROME DEPEYROT
  • RENATA AQUINO DA SILVA
  • Data: 27 mai 2023


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  • The project presented here deals with the magnetic relaxation of magnetic nanoparticles in ferrofluids with variable particle volume fraction. The proposal intends to investigate the effect of interparticle interactions on the thermally activated mechanism of magnetic moment inversion. From dynamic susceptibility measurements, we will use the Vogel-Fulcher law to better understand the magnetic behavior of magnetic particles in collective regime. For the investigation of interparticle effects, samples with varied volume fractionswere prepared where the synthesis process was based on the hydrothermal co- precipitation method, followed by a surface treatment with ferric nitrate. Such samples were characterized by X-ray diffraction, atomic absorption spectroscopy, X-ray fluorescence spectroscopy and electron microscopy imaging. The interpretation of the data allowed us to verify the core@shell model, the structural basis of the model idealizedin the elaboration. The two models that will be cited seek to describe the relationships between some quantities, such as blocking temperature, energy and anisotropy constants, with the average distances between particles. The Vogel-Fulcher model is a variation of the Néel- Arrhenius model and presents an additional temperature factor that represents theinteractions between nanoparticles. For the analysis of the results, magnetic susceptibility measurements were performed in high and low field. The measures indicated an energy contribution consistent with the additional factor of the Vogel-Fulcher model, making it possible to quantitatively determine it.

3
  • Lucas Nonato dos Santos
  • Green carbon quantum dots as a water sensing tool: detection of atrazine, nickel (2) ions an copper (2)

  • Leader : ARTEMIS MARTI CESCHIN
  • MEMBRES DE LA BANQUE :
  • ARTEMIS MARTI CESCHIN
  • FRANCISCARLOS GOMES DA SILVA
  • PAULO EDUARDO DE BRITO
  • RENATA AQUINO DA SILVA
  • Data: 30 juin 2023


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  • The preservation of the environment has been increasingly discussed and addressed in
    global news. It is crucial to detect contaminants in water bodies, such as metal ions and
    herbicides, due to their toxic and non-biodegradable nature, which can cause serious damage to
    the ecosystem. The overall objective of this study is to synthesize photoluminescent green
    carbon quantum dots (G-CQDs) from peat. Peat is a type of organic soil formed by the partial
    decomposition of plant material under wet and acidic conditions. In addition to its applications
    as a gardening material, it is recognized for its carbon content. The synthesized G-CQDs will
    be used as sensors for nickel 2+

    , copper 2+, and Atrazine, which are commonly found in water.
    The study focuses on low-temperature hydrothermal synthesis using the top-down method and
    peat as a bioprecursor to obtain G-CQDs, employing UV-Visible absorption spectroscopy and
    spectrofluorometry as analytical tools. The lowest detected concentration of Atrazine was 0.125
    ppb, while the lowest detected concentrations of nickel 2+ and copper 2+ were 25 ppm. The
    developed sensor proved to be highly efficient in detecting traces of these compounds in
    contaminated water samples, making a significant contribution to environmental monitoring
    and preservation. This work proposes a promising approach for the detection of contaminants
    in water, providing an environmentally friendly and effective alternative for environmental
    monitoring. Furthermore, the synthesis of G-CQDs from peat may open up new possibilities
    for the sustainable use of natural resources

4
  • Vinicius Cambraia Pereira
  • FLEXIBLE INTERDIGITATED SILVER/NANOMATERIAL SENSORS AIMING AT THE DETECTION OF TRICYCLIC ANTIDEPRESSANTS WITH ECOLOGICAL RISK POTENTIAL

  • Leader : LEONARDO GIORDANO PATERNO
  • MEMBRES DE LA BANQUE :
  • LEONARDO GIORDANO PATERNO
  • MARCO ANTONIO DE SOUZA
  • PAULO EDUARDO DE BRITO
  • RENATA AQUINO DA SILVA
  • Data: 20 sept. 2023


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  • The contamination of surface waters with pharmaceutical residues, particularly the tricyclic antidepressants nortriptyline (NTP), amitriptyline (AMTP), and carbamazepine (CBZ), has been increasingly common. It is also known that these substances are capable of mimicking the functioning of endocrine substances in an uncontrolled manner, posing serious risks to the aquatic environment and humans. Given this context, the objective of this study was to develop electrochemical sensors using interdigitated silver electrodes modified with nanomaterial films to create a multisensory system known as an electronic tongue (ET) for detecting these antidepressants in different matrices, such as ultrapure water, tap water, and water from Lake Paranoá in Brasília-DF. The detection was carried out using an ET system composed of an array of six chemical sensors modified with nanomaterials, impedance analyzer, multiplexing unit, and a principal component analysis (PCA) algorithm for data pattern analysis and interpretation. Initially, the individual responses of the sensors to each analyte were evaluated using impedance spectroscopy, and the spectra were fitted with equivalent circuit models. Among the tested circuits, the one that best fit the experimental data was a series combination of RC and a parallel combination of RC. Furthermore, it was observed that the discrimination of samples occurred satisfactorily in the frequency range of 1 kHz to 10 kHz. Thus, samples of the three antidepressants at different concentrations were analyzed at a frequency of 1 kHz. It was observed that the electrical responses (capacitance and resistance) of the sensor array formed unique electrical fingerprints for each investigated analyte, which could be satisfactorily discriminated with the help of PCA plots. In fact, a correlation was noted between the variance contained in the principal components and the concentration of each analyte, allowing for their quantification in a range from 5 to 100 mmol L-1. This behavior was particularly satisfactory for AMTP. Finally, it was found that the developed ET is capable of discriminating the three analytes regardless of the study matrix, indicating a potential for practical application.

5
  • ÁTILA ALBUQUERQUE COSTA DE MELO
  • Arbolina: An Application in Cotton -Gossypium hirsutum L.

  • Leader : MARCELO OLIVEIRA RODRIGUES
  • MEMBRES DE LA BANQUE :
  • MARCELO OLIVEIRA RODRIGUES
  • RENATA AQUINO DA SILVA
  • KALINE AMARAL WANDERLEY
  • ANA DOLORES SANTIAGO DE FREITAS
  • Data: 27 oct. 2023


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  • The main characteristic of this work is to provide an overview of carbon anoparticles or C-dots and their potential applicability, especially in agriculture. Demonstrating various synthetic routes and characteristics of these arbonaceous compounds, such as structure and attributesrelated to hotoluminescence, make them promising materials for various ds.Spectroscopic approaches to these new carbon-based materials show their enormous importance for replacing products that have a high capacity for damage, such as toxicity. The use of techniques such as Fourier transform infrared (FTIR) and ultraviolet (Uv-Vis) spectroscopy demonstrate that these nanocomposites have abundant functional groups, which can make these nanoparticles unique tools.Analyzing the main synthetic strategies, demonstrating top-down and bottom-up systems, is essential for the production of technologies that contribute to the preservation of the environment and have the prospect of bringing something new and sustainable to the next generations.With the collaboration of the startup Krilltech in providing Carbon Dots called Arbolina, it was possible to carry out a brief analysis of its structure and demonstrate its applicability in agriculture, cotton cultivation, in addition to real gains for the farmer.

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