Doutorado em Física (IF)

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Soluções localizadas em modelos de campos relativísticos e em condensados de Bose-Einstein
(Universidade Federal de Goiás, 2010-07-09) CARDOSO, Wesley Bueno; AVELAR, Ardiley Torres; http://lattes.cnpq.br/5732286631137637
This work combines some of the results obtained on the study of solitons in relativistic fields and Bose-Einstein condensates. By using a first order formalism to solve the equations of motion of relativistic fields, introduced previously by our group, we construct several classes of lump solutions described by a single real scalar field. We show how these solutions can be controlled depending on a single parameter in the field potential. In condensed matter the solutions of the lump type correspond to bright solitons, very studied in the context of nonlinear crystals, fiber optics, Bose-Einstein condensates, etc. In all these cases, such solutions are obtained via a nonlinear Schr¨odinger equation, responsible for describing the propagation of pulses in optical fibers or crystals, or the atomic density in condensates. In this sense, our main goal is to study the soliton and breather modulations via nonlinear Schrodinger equation. We concentrate on the Bose-Einstein condensate in which the modulation of atomic density can be accomplished through the Feshbach resonance. We study cases where the nonlinearity is described by terms cubic, cubic and quintic, and purely quintic in the nonlinear Schr¨odinger equation. Also, situations where two interacting condensates in which the nonlinear Schr¨odinger equations are coupled, breather modulations, and the study of the soliton behavior under influence of chaotic, random and non-periodic perturbations in the nonlinearity of the system. In many cases we consider the condensate trapped in the cigarshaped configuration, i.e., with freedom in only one spatial dimension. Numerical simulations are performed to verify the stability of the solutions.
Estudo e geração de estados não clássicos em nanocircuitos: propriedades e aplicações
(Universidade Federal de Goiás, 2012) Valverde, Clodoaldo; Avelar, Ardiley Torres; http://lattes.cnpq.br/5732286631137637; Baseia, Basilio; http://lattes.cnpq.br/5804506385505435
In this work we used an arrangement consisting of Cooper pairs (Cooper Pair Box, CPB) interacting with a nanomechanical Resonator (NR) for various studies: to produce controlable holes in the statistical distribution of excitations of the NR, for resonant and non-resonant cases; to study the evolution of the entropy and the inversion of excitations, including losses in the CPB; and to study the evolution of the Wigner function under the infuence of a reservoir. We have obtained the exact solution of the master equation describing the non-degenerate parametric amplifier interacting with a generalized model of linear phase sensitive reservoir, having the form of the equation equivalent to that of the Fokker-Planck propagator for the Wigner function. We have calculated the Wigner function describing the temporal evolution of a state initially in a superposition of two coherent states, a kind of "Schr?odinger cat", and finally, we have also studied the temporal evolution of the negativity of this function, one of the indicators of nonclassicality of vibrational states of the NR.
Estudo teórico de propriedades espectroscópicas de bases nitrogenadas e derivados de vitamina A em solução
(Universidade Federal de Goiás, 2012-03-23) Oliveira, Guilherme Colherinhas de; Fonseca, Tertius Lima da; http://lattes.cnpq.br/8193800922148980; Fonseca , Tertius Lima da; http://lattes.cnpq.br/8193800922148980; Moreno, Roberto Rivelino de Melo; Stassen, Hubert Karl; Maia, Lauro June Queiroz; Osório, Francisco Aparecido Pinto
In this work we present a theoretical study for the optical absorption spectrum UV-VIS and nuclear magnetic resonance (NMR) parameters of molecules that forming the structure of the deoxyribonucleic acid (DNA): adenine, guanine, thymine and cytosine in aqueous solution and of aldehydes and carboxylic acids derivatives of vitamin A in solution of chloroform, acetonitrile, methanol and water. The Solvent effects are treated using a sequential methodology that combines Monte Carlo simulation and quantum mechanics calculations (S-MC / MQ). Effects of polarization of the reference molecules by the solvent are obtained iteratively assuring the convergence of the dipole moment in solution, with the atoms of the solvent molecules modeled by point charges. The results show that the polarization effect can give marked increases for the dipole moments of the reference molecules, especially in water, as compared with the results of gas phase. TD-DFT calculations for the vertical electronic transitions were performed with hybrid functionalities: B3LYP, PBE1PBE and BHandHLYP; and with long-range corrected functionals: CAM-B3LYP and LC-wPBE. For the isotropic magnetic shielding constants, GIAO-B3LYP results were obtained with several basis set functions: 6-311 ++ G (2d, 2p), AUG-cc-pVTZ, pcS-2, pcS-3 and AUG-pcS -2. The results obtained show the optical absorption spectrum variations between 6 and 28 nm for the nucleotide bases and between 13 and 80 nm for the derivatives of vitamin A with the functional type, whereas that for the NMR parameters of carbon atoms variations between 3 and 10 ppm with the choice of the basis set functions. However, the inclusion of the solvent polarization effects provides a reliable description for these electronic properties in solution, in comparison with available experimental results. The classical simulations were performed with the DICE program and the quantum calculations with the GAUSSIAN03 / 09 program.
Interações da albumina de soro bovino com surfactantes e efeitos de antioxidantes sobre a oxidação de lipoproteínas de baixa densidade induzida por íons de cobre
(Universidade Federal de Goiás, 2012-08-02) ANJOS, Jorge Luiz Vieira dos; ALONSO, Antônio; http://lattes.cnpq.br/5013069863616789
Human plasma contains primarily large proteins, ranging in composition and concentration as the individual's physiological state. Among these proteins, albumin and low density lipoprotein (LDL) have been widely studied. The albumin (the most abundant protein in blood plasma) is responsible for important functions in the human body due to its excellent ability to bind and transport small molecules. In turn, the LDL (responsible for transporting cholesterol to the cells) in its oxidized form is directly associated with atherosclerosis, the main cause of cardiovascular disease. In the first part of this work, the interaction of bovine serum albumin (BSA) with the ionic surfactants sodium dodecylsulfate (SDS), cetyltrimethylammonium chloride (CTAC) and N-hexadecyl-N,N-dimethyl-3-ammonio-1-propanesulfonate (HPS) was studied by electron paramagnetic resonance (EPR) spectroscopy of spin label covalently bound to the single free thiol group of the protein. In the second part was studied the oxidation of human LDL by copper ions and also the antioxidant potential of polyphenols resveratrol, (+)-catechin and quercetin, using the EPR of a spin label, derived from stearic acid (5-DSA), and the method malondialdehyde content (MDA). Part I: The dynamics of the BSA and the thermodynamic parameters for transferring the nitroxide side chain from the more motionally restricted to the less restricted component were monitored through EPR spectra simulation. Whereas SDS and CTAC showed similar increases in the dynamics of the protein backbone for all concentrations used, HPS presented a smaller effect at concentrations above 1.5mM. At 10mM of surfactants and 0.15 mM BSA, the standard Gibbs free energy change was consistent with protein backbone conformations more expanded and exposed to the solvent, but with a less pronounced effect for HPS. In the presence of the surfactants, the enthalpy change, related to the energy required to dissociate the nitroxide side chain from the protein, was greater, suggesting a lower water activity. The nitroxide side chain also detected a higher viscosity environment in the vicinity of the Mal-5 induced by the addition of the surfactants. The results suggest that the surfactant-BSA interaction, at higher surfactant concentration, is affected by the affinities of the surfactant to its own micelles and micelle-like aggregates. Complementary DLS (Dynamic Light Scattering) data suggests that the temperature induced changes monitored by the Mal-5 reflects local changes in the vicinity of Cys-34 BSA residue. Part II: The oxidative process induced by copper ions results in lipid peroxidation of LDL (evidenced by high concentration of MDA) could also be monitored by the decrease in the dynamics of 5-DSA, reflected in increased spectral parameter 2A//. The oxidation of LDL resulted in increased energy barrier that the spin labels must overcome to achieve higher degrees of motion. All polyphenols studied were able to protect LDL completely against oxidation for concentrations from 30 M, whereas the protection provided by the Butylated hydroxytoluene (BHT) occurred only partially. This result, based on data from the literature, was attributed to the ability of polyphenols act as scavenger and chelating agents, while the BHT acts just like scavenger due the presence of only a single hydroxyl group in its molecule.
Anisotropia magnética em filmes epitaxiais Fe/Mn, Fe/Mn/Fe e Fe/Mn/Co
(Universidade Federal de Goiás, 2013-06-07) Pessoa, Márcio Solino; Pelegrini, Fernando; http://lattes.cnpq.br/0159280600583768; Pelegrini, Fernando; Silva, Edson Corrêa da; Saitovitch, Elisa Maria Baggio; Franco Júnior, Adolfo; Rabelo, José Nicodemos Teixeira
This work reports the study of magnetic anisotropy of Fe/Mn bilayers, and Fe/Mn/Fe and Fe/Mn/Co trilayers, grown by molecular beam epitaxy onto monocrystalline MgO(001) substrates. Samples were produced with the Fe layer grown at a temperature of 175 ° C, with a thickness of 5 or 10 nm, the Co layer grown at 50 ° C, with a thickness of 2 or 5 nm, and the Mn layer grown at temperatures of 50 ° C, 150 ° C or 175 ° C, with thicknesses in the range from 0.80 to 2.20 nm. The angular variations of the in-plane absorption field, at Q-band (33.9 Ghz) microwave frequency, reveal the presence of a large four-fold magnetic anisotropy in all studied films. In samples with thicker Mn layers, two uniform resonance modes of bcc-Fe and bcc-Co layers are excited by the microwave field. The angular variations of the in-plane absorption field reveal for both layers the presence of fourth order cubic magnetic anisotropy. Films with the Mn layer thickness exceeding 1.16 nm exhibits, however, only a single absorption mode due to the overlapping of Fe-bcc and Co-bcc uniform resonance modes. Experiments at X-band (9.4 GHz) microwave frequency reveal the excitation of non-aligned and non-resonant modes, suggesting, for samples with the Mn layer grown at low temperature, a non-collinear coupling between the magnetic layers in the presence of low-intensity magnetic fields. Four-fold magnetic anisotropy constants in the range from 3.0 x 105 to 4.8 x 105 erg/cm3 for the Fe layer, and from 2.0 x 105 to 6.4 x 105 erg/cm3, for the Co layer, are given by the experiments. The magnetic parameters deduced from the in-plane measurements at Q-band microwave frequency are used to fit the in-plane and out-of-plane angular variations of resonance fields at X-band frequency.
Estudo do fenômeno de exchange bias em bicamadas NiFe/IrMn e tricamadas NiFe/IrMn/Co
(Universidade Federal de Goiás, 2013-06-27) Sousa, Marcos Antonio de; Pelegrini, Fernando; http://lattes.cnpq.br/0159280600583768; Pelegrini, Fernando; Geshev, Julian Penkov; Feitosa, Carlos Chesman de Araújo; Bakuzis, Andris Figueiroa; Castro, Marcos Antônio de
This work reports the study of the phenomenon of exchange bias in NiFe/IrMn bilayers and NiFe/IrMn/Co trilayers. In the NiFe/IrMn bilayers, ferromagnetic resonance experiments at X and Q bands microwave frequencies reveal that spin wave and NiFe resonance modes are excited by the oscillating microwave field. Angular variations of the absorption fields in the plane of the films for both resonance modes shows the effect of the unidirectional anisotropy field, whose intensity is twice larger for the spin wave mode, due to an additional contribution of an unidirectional surface anisotropy. The experiments also indicate the presence of a uniaxial anisotropy of the NiFe layer, apparently dependent on the applied magnetic field. The magnetic parameters of both resonance modes were deduced considering a generalized phenomenological model which also includes the contribution of a rotatable anisotropy. In the NiFe/IrMn/Co trilayers, the angular variations of the resonance field in the plane of the films reveal the effect of the unidirectional anisotropy field for both independent resonance modes of NiFe and Co layers. The ferromagnetic resonance results combined with magnetometry data show that the exchange bias phenomenon at the NiFe/IrMn interface influences the same phenomenon at the IrMn/Co interface, and that this effect must be mediated by a spiral structure of spins across the IrMn antiferromagnetic layer. For both systems studied, the values of the exchange bias field deduced from the ferromagnetic resonance experiments are consistent with the values given by magnetization measurements.
Cálculos de (hiper)polarizabilidades dinâmicas das moléculas de ozônio, dióxido de enxofre, óxido nitroso e dióxido de carbono incluindo correções vibracionais e efeitos de correlação eletrônica
(Universidade Federal de Goiás, 2013-11-08) Naves, Emílio Santiago; Castro, Marcos Antônio de; http://lattes.cnpq.br/3500875789893244; Fileti, Thaciana Valentina Malaspina Fileti; http://lattes.cnpq.br/2600060786895700; Silva Filho, Demétrio Antônio da; http://lattes.cnpq.br/8032106763743620; Georg, Herbert de Castro; http://lattes.cnpq.br/8026419467214372; Braghin, Fabio Luis; http://lattes.cnpq.br/9375085677737347
This work presents results for the dynamic (hyper)polarizabilities of ozone, sulfur dioxide, nitrous oxide and carbon dioxide molecules, with inclusion of vibrational corrections. The electronic contributions for the properties of interest were computed analytically at the single and double coupled cluster level through response theory. Ozone and sulfur dioxide were studied separately. For both systems, contributions of connected triple excitations were also estimated by the multiplicative correction scheme. The vibrational corrections were calculated by the perturbation theoretical method (PT). The zero-point vibrational average correction, calculated only for ozone and sulfur dioxide, proved to be small. Results also show that the pure vibrational correction is relevant for the following nonlinear optical processes: dc-Pockels effect, intensity dependent refractive index, and dc-Kerr effect. For the ozone molecule the dc-second harmonic generation effect also had a significant pure vibrational correction. In addition, pure vibrational correction was calculated according to a variational methodology proposed by our research group (VAR) for the four systems, and the results were compared with the corresponding PT results. A comparison between PT and VAR results shows that ozone is the system most sensitive to the method, while sulfur dioxide and carbon dioxide are the most well behaved.
Estudos de membranas modelo e efeitos de terpenos em membranas de leishmania por ressonância paramagnética eletrônica
(Universidade Federal de Goiás, 2013-11-16) Camargos, Heverton Silva de; Alonso, Antônio; http://lattes.cnpq.br/5013069863616789; Alonso, Antônio; Nakamura, Celso Vataru; Ruggiero Neto, João; Dorta, Miriam Cristina Leandro; Anjos, Jorge Luiz Vieira dos
Electron paramagnetic resonance (EPR) spectroscopy of spin labels was used to study the main structural accommodations of environment-sensitive probes in the bilayers of saturated phosphatidylcholines with acyl chains lengths ranging from 16 to 22 carbon atoms. The more detailed analysis were made on the spin probe 5-doxyl methyl stearate (5-DMS) whose EPR spectra allowed to identify two distinct spectral components in thermodynamic equilibrium at temperatures below and above the main phase transition. The EPR spectroscopy distinguishes two components associating lower motion with higher polarity (denoted component 1) and higher motion with lower polarity (component 2), which may be assigned to one shallow (more rigid structure) and one deep population of spin probe, respectively. At temperatures until 22◦C only one spectral component can be noted in the spectra whereas at 30◦C the component 1 coexists with an appreciable fraction of component 2. In the liquid-crystalline phase the 5-MSL showed two spectral components for all studied lipids in the entire range of measured temperatures. An accurate analysis of EPR spectra, performed using two fitting programs (NLLS and EPRSIM), allowed us to obtain the thermodynamic profile to these major probe accommodations. Focusing the analysis on two-component EPR spectra, it was studied the influences of cholesterol and a membrane permeation enhancer on the mobility and distribution of spin label on these two main bilayer environments. Parte II Cutaneous leishmaniasis is a neglected tropical disease that infects millions of people worldwide, representing a serious public health problem. The current treatment is based on chemotherapy, using pentavalent antimonials compounds, which cause serious side effects. Electron paramagnetic resonance (EPR) spectroscopy of the spin-label analog of stearic acid (5-DSA ) was used to monitor the effect of the terpenes α-terpineol, 1,8-cineole, III (+)-limonene and nerolidol on the plasma membrane fluidity of Leishmania amazonensis promastigotes. Cytotoxic effects on the parasite were also measured to investigate the relationship between the cytotoxic potential of terpenes and their ability to alter membrane fluidity. All terpenes increased the fluidity of the cellular membrane, without significant differences at higher concentrations. However, the minimum concentration required to cause a change in the membrane was very different between the terpenes and similar to that caused 50% growth inhibition (IC50) showing a correlation between membrane alterations and cytotoxicity. The IC50 values of terpenes analyzed showed the following relationship: nerolidol < (+)-limonene < α-terpineol < 1,8-cineole, with an IC50 of 8 μM for nerolidol and 4700 μM to 1,8- cineole. The EPR spectra of the maleimide derivative spin label (6-MSL) covalently attached to the Leishmania membrane proteins indicated that the terpenes essentially do not alter the dynamics of protein backbone and only increase the mobility of the nitroxide side chain. Cell lysis was not detected at cytotoxic concentrations, as measured by the presence of spin-labeled membrane fragments. Since the terpenes are considered potent skin permeation enhancers with low irritation potential, this work suggests checking the possibility of terpenes applications in the treatment of tegumentary leishmaniasis, where terpenes could perhaps perform a dual action of be an active principle and at the same time facilitate the penetration of other molecules with antileishmanial activity.
Síntesis y propiedades ópticas y magnéticas del ycro3 preparado por los métodos precursor polimérico modificado y reacción de combustión
(Universidade Federal de Goiás, 2014-04-23) Jara, Antonio Nolberto Lazo; Carvalho, Jesiel Freitas; Santana, Ricardo Costa de; http://lattes.cnpq.br/5179092743729595; Santana, Ricardo Costa de; Carvalho, Jesiel Freitas; Araújo, Eudes Borges de; Prado, Rogério Junqueira; Bufaiçal, Leandro Felix de Sousa
This work describes the synthesis of yttrium orthochromite polycrystalline YCrO3 by two different methods: modified polymeric precursor (MPP) and solution combustion (SC) and with additional heat treatment at 1300 °C. Were analyzed the effect of these two methods as well as the effect of additional thermal treatment of the samples prepared by the combustion method, on the physical properties of YCrO3 by several spectroscopic and structural techniques: X-ray diffraction (XRD), scanning electron microscopy and transmission (SEM and TEM), Fourier transform spectroscopy and infrared, diffuse reflectance, susceptibility and electron paramagnetic resonance (EPR). Images (SEM) show that the powders YCrO3 synthesized by the two methods of synthesis have similar morphologies, with average grain size of approximately 160 nm. Through the images was found that applying heat treatment to the sample obtained by combustion synthesis at the same temperature as the precursor obtained by the polymeric precursor method, the structural characteristics of the material are similar. The spectra diffuse reflectance of the different samples exhibit two intense bands, which correspond to electronic transitions of ion Cr3+ from the ground state 4A2g to the excited states, 4A2g → 4T2g and 4A2g → 4T1g two minor bands corresponding to the transitions 4A2g → 2Eg and 4A2g → 2T1g were observed in the spectra. Were calculated from the spectra the crystal field parameters Dq and Racah, B and C for all samples, with average values of 3.03 for Dq, 542 cm-1 and 3,144 cm-1 for B and C respectively. Even with these spectra and the theory of Kubelka-Munk was calculate the optical gap Eg, with a mean value of 3.7 eV, coinciding with those reported in the literature for YCrO3 prepared by other methods. The dependence of the spectrum parameters (EPR), factor g, intensity, and line width as a function of temperature was also studied from 100 K to 300 K. The results show that, near 140 K, the Néel temperature for the material, a magnetic phase transition occurs from the antiferromagnetic phase to the paramagnetic phase, in full agreement with the results obtained from measurements of susceptibility. Our results are discussed and compared with other reported in the literature.
Interações de terpenos com membranas de eritrócito, fibroblasto, estrato córneo e membrana modelo e interações de uma nanopartícula de ouro com membranas modelo
(Universidade Federal de Goiás, 2014-04-25) Mendanha Neto, Sebastião Antônio; Goñi, Félix M.; Alonso, Antônio; http://lattes.cnpq.br/5013069863616789; Alonso, Antônio; Pagliuso, Pascoal José Giglio; Ito, Amando Siuiti; Avelar, Ardiley Torres; Carvalho, Jesiel Freitas
The interactions of terpenes with membranes of erythrocyte, fibroblasts, stratum corneum and the model membranes of 1,2-dipalmitoylsn -glycero-3-phosphocholine were investigated by using the the electron paramagnetic resonance and fluorescence spectroscopic of lipophilic probes. It has been shown that when added at high concentrations to systems having a high lipid/solvent ratio, terpenes such as 1,8-cineol, α-terpineol, (+)-limonene and nerolidol are able to self-stabilize in molecular aggregates which can extract the bilayers lipids. Studies on the hemolytic and cytotoxic potential of various terpenes showed that cell damage caused by these molecules are concentration dependent and that among the studied terpenes, nerolidol and α-terpineol are the most hemolytic and cytotoxic, while (+)-limonene and 1,8-cineole are the least hemolytic and cytotoxic. However, the low correlation between these two tests indicates that the processes involved in each case are not completely dependent. It was also shown that once embedded in the membrane, terpenes increase the fluidity of lipid bilayers and decrease the temperature of the main phase transition. Differences between increased fluidity promoted by sesquiterpene nerolidol and all monoterpenes studied were observed. Meanwhile, in a comparison of the effect of the monoterpenes studied, no significant differences in their ability to increase membrane fluidity were detected. Furthermore, it was demonstrated by using confocal and atomic force microscopy and fluorescence spectroscopy that the 1,2-distearoylsn -glycero-3-(Aurora nanoparticles) is better incorporated in lipid membranes under fluid phase and that the addition of 0.1% of these conjugated nanoparticles do not produces large variations in membrane fluidity and no causes substantial morphological changes of lipid bilayers.
Interação da miltefosina com os componentes lipídicos e proteicos das membranas de eritrócito e Leishmania estudada por ressonância paramagnética eletrônica
(Universidade Federal de Goiás, 2014-06-04) Moreira, Rodrigo Alves; Alonso, Antônio; http://lattes.cnpq.br/5013069863616789; Alonso, Antônio; Uliana, Silvia Reni Bortolin; Urbano, Ricardo Rodrigues; Loyola, Patrícia Resende Alo Nagib; Carvalho, Sheila Gonçalves do Couto
Cutaneous leishmaniasis is a neglected tropical disease that infects millions of people worldwide, representing a serious public health problem. The miltefosine (MT) is an alkylphospholipid that has been approved for the treatment of breast cancer metastasis and visceral leishmaniasis, although the mechanism of action at the molecular level is poorly understood. Electron paramagnetic resonance (EPR) spectroscopy of the lipid spin lebel analog of stearic acid (5-DSA) and the maleimide derivative spin label (6-MSL) covalently bound to membrane proteins showed that the MT causes a large increase in the molecular dynamics of erythrocyte membranes (ghosts) and detergent resistant membranes (DRMs) prepared from erythrocyte membranes. In the vesicles of lipid raft constituents, it was shown that 20 mol% sphingomyelin could be replaced by 20 mol% MT with no change in the molecular dynamics. Furthermore, the effect of MT on DRMs was more pronounced than in erythrocyte ghosts, supporting the hypothesis that MT is a lipid raft modulator. At the reported MT-plasma concentrations found during the treatment of leishmaniasis (31-52μg/mL), our measurements in blood plasma indicated a hemolytic level of 2-5% and also showed that the MT concentration that changes the erythrocyte membrane fluidity to an extent that is detectable by EPR spectroscopy causes about 46% hemolysis. Subsequently, EPR studies performed with the same spin labels in the membrane of Leishmania (L.) amazonensis (promastigote) showed changes similar to those found in erythrocyte membranes. Cytotoxic effects on the parasites were also evaluated to investigate the relationships between the cytotoxic potential of MT and its ability to alter membrane fluidity. The EPR data showed that the minimum concentration of MT required to cause a change in the parasite membrane occurred near the values of MT concentration which inhibits 50 % of cell growth (IC50); thus, there is a correlation between the cytotoxicity and changes in the membrane. Although these III membrane alterations can be detected using a spin-labeled lipid, our experimental results indicated that MT interacts predominantly with the protein component of the membrane. Cell lysis was also detected by analyzing the supernatants of centrifuged samples for the presence of spin-labeled membrane fragments and cytoplasmic proteins. Using a method for the rapid incorporation of MT into the membrane, these effects were measured immediately after treatment under the same range of MT concentrations that cause cell growth inhibition. Cytotoxicity, estimated via microscopic counting of living and dead cells, indicated ∼ 70% cell death at the concentration of MT at which EPR spectroscopy detected a significant change in membrane dynamics. After this initial impact on the number of viable parasites, the processes of cell death and growth continued during the first 4 h of incubation. The EPR spectra of spin-labeled membrane-bound proteins were consistent with more expanded and solvent-exposed protein conformations, suggesting a detergent-like action. Thus, MT may form micelle-like structures around polypeptide chains, and proteins with a higher hydrophobicity may induce the penetration of hydrophilic groups of MT into the membrane, causing its rupture.
Efeito da interação dipolar magnética na eficiência de aquecimento de nanopartículas: Implicações para magnetohipertermia
(Universidade Federal de Goiás, 2014-12-09) Branquinho, Luis Cesar; Bakuzis, Andris Figueiroa; http://lattes.cnpq.br/3477269475651042; Bakuzis, Andris Figueiroa; Pelegrini, Fernando; Franco Junior, Adolfo; Morais, Paulo Cesar de; Landi, Gabriel Teixeira
Magnetic nanoparticles can generate heat when submitted to alternating magnetic fields of adequate amplitude and frequency. This phenomenon is named magnetic hyperthermia and has several therapeutic applications, as for example, in the treatment of cancer. In general, the theoretical models used to describe this neglect the effect of interparticle interaction. In this thesis we investigate the effect of magnetic dipolar interaction in the magnetothermal efficiency (named specific loss power – SLP) of bicompatible magnetic nanoparticles. Firstly, we develop a chain of magnetic particles model, where we prove that the interaction leads to a contribution to the uniaxial anisotropy. This term in the free energy density allowed us to extract from the electron magnetic resonance technique (EMR) information about the mean chain size in the colloid. Further, this additional magnetic nanoparticle anisotropy term was used to develop an analytical theoretical model that takes into account the effect of the dipolar interaction between nanoparticles to SLP, considering the case where the magnetization responds linearly to the field (Linear Response Theory). Our calculations indicate that depending on the particle parameters, specially the anisotropy, the effect can be to enhance or decrease the heat generation. Moreover, we showed that increasing the chain size (number of particles in the chain) the optimal particle size for hyperthermia can decrease up to 30% in comparison with non-interacting particles. This result has several clinical implications, which allowed us to suggest some strategies for improving the therapeutic efficacy. In order to investigate experimentally the effect, two magnetic fluids, one containing spherical nanoparticles based on manganese ferrite (MnF-citrate) in the superparamagnetic regime, and another commercial one (BNF-starch) magnetite-based with a shape of a parallellepiped and blocked, were selected and deeply characterized. We found a decrease of SLP increasing the chain size for the MnF sample, while for BNF-starch no effect was found at the same experimental conditions. The decrease of SLP in the MnF sample, within the particle concentration range, was explained considering in the model not only the effect in the anisotropy but also by an increase in the damping factor parameter, a term correlated to spin-phonon interaction. Data obtained using EMR and Monte Carlo simulations corroborate our hypothesis. The absence of concentration effect for the BNF sample was attributed to the higher anisotropy value and to the probable influence of brownian relaxation. In addition, the same chain model was used to investigate the behavior of blocked nanoparticles of Stoner-Wohlfarth type. In this case, we demonstrate that the chain formation increases the magnetic hyperthermia, as found in magnetosomes. Finally, we showed that a fluctuation of the dipolar interaction field between particles in the chain, which does not destroy the symmetry of this term, shows a Vogel-Fulcher behaviour in the weak coupling regime.
Caracterizações óptica e elétrica de cristais de Bi2TeO5 crescidos por um método de duplo cadinho
(Universidade Federal de Goiás, 2015-01-22) Fabris, Zanine Vargas; Carvalho, Jesiel Freitas; http://lattes.cnpq.br/5841291496427516; Carvalho, Jesiel Freitas; Baldochi, Sonia Licia; Santo, Ana Maria do Espírito; Lariucci, Carlito; Gonçalves, Pablo José
Bismuth tellurite, Bi2TeO5, here labeled BTeO has a lot of properties like improper ferroelectricity, photochromic, photorefractive, with two optical axes large optical window and another interesting optical and electrical properties, as recently we discovered, photovoltaic effect. BTeO single crystal growth and processing has two inherent difficulties, high vapor pressure of tellurium oxide close to bismuth tellurite melting point and BTeO cleavage plane parallel to (100) plane. So, BTeO factory good sample for material characterization require singular precautions and depends on researcher experience invariably. Present work is dedicated to detailed study of BTeO single crystals growth parameters in a modified Czochralski method with unpublished concept double crucible system. In our case, we used oxides mix on external crucible with volatile oxide bigger quantity related to internal crucible to create a supersaturated atmosphere used to control crystal growth liquid phase stoichiometry reducing tellurium oxide evaporation. We also highlighted important details about good quality samples production, like crystal cut and polish enclosed in acrylic resin to avoid cleavages during this processes. Finally, we characterized BTeO by optical spectroscopy (optical absorption, Raman scattering and luminescence) and electrical properties (conductivity, photoconductivity and impedance spectroscopy). We measured BTeO photorefractive properties with 633 nm wavelength for the first time and results suggested that material could be photovoltaic, hypothesis tested and confirmed in the present work.
Estudo da oscilação de neutrinos muônicos usando dados atmosféricos e de acelerador nos experimentos MINOS e MINOS+
(Universidade Federal de Goiás, 2015-05-07) Medeiros, Michelle Mesquita de; Gomes, Ricardo Avelino; http://lattes.cnpq.br/6538341799051577; Gomes, Ricardo Avelino; Peres, Orlando Luis Goulart; Maciel, Arthur Kos Antunes; Leao, Salviano de Araujo; Celeri, Lucas Chibebe
The MINOS (Main Injector Neutrino Oscillation Search) and MINOS+ experiments were designed to study neutrino oscillations using a muon neutrino beam which is detected in two different locations, in the Near Detector and in the Far Detector. The distance between the detectors allows the beam neutrinos to oscillate to a different flavor. Therefore, a disappearance of the muon neutrinos from the beam is observed in the Far Detector. The Far Detector has a special apparatus which makes possible the selection of atmospheric neutrinos and antineutrinos. These come from interactions of cosmic rays with the Earth’s atmosphere. Both detectors have a magnetic field, allowing the distiction between neutrinos and antineutrinos interactions. This thesis presents the first combined analysis of data from the MINOS and MINOS+ experiments. We have analyzed the combined neutrino energy spectrum from the complete MINOS beam data and the first, more energetic, MINOS+ beam data. The disappearance of the muon neutrinos was observed and the data has shown to be congruent with the oscillation model. Beyond that, we have measured the atmospheric oscillation parameters of the beam and atmospheric neutrinos and antineutrinos from MINOS combined with the atmospheric neutrinos and antineutrinos from MINOS+. Assuming the same oscillation parameters for both neutrinos and antineutrinos, the best fit is obtained for inverted hierarchy and lower octant with m2 32 = 2:37 10􀀀3 eV2 and sin2 23 = 0:43, and the limits m2 32 = [2,29 - 2,49] 10􀀀3 eV2 (68%) and sin2 23 = 0.36 - 0.66 (90%). These results are the most precise measurement of the neutrinos mass splitting using muon neutrino disappearance data only.
Propriedades eletrônicas e estruturais de clusters metálicos via métodos ab initio
(Universidade Federal de Goiás, 2015-09-25) Damasceno Junior, Jose Higino; Silva, Ladir Cândido da; http://lattes.cnpq.br/7442411485710574; Silva, Ladir Cândido da; Vitiello, Silvio Antonio Sachetto; Fujimoto, Milton Massumi; Castro, Marcos Antônio de; Bufaiçal, Leandro Felix de Sousa
Clusters systems are very different from molecules or their bulk materials, since they exhibit many specific properties. As example, the bond in metallic clusters of metallic atoms is intermediate between metallic and covalent bonding. In general, the structural and electronic properties of these systems are very difficult to measure experimentally, and therefore theoretical modeling is very important in characterizing them. In this thesis, we employed ab initio methods to study metallic clusters such as the aluminum hydride clusters as well as a few aromatic metal clusters. The optimized geometries of the studied clusters have been determined using DFT. The electronic structures of these systems were investigated using the QMC methods. The calculations were carried out within the Variational (VMC) and fixed-node diffusion (DMC) quantum Monte Carlo methods. The calculations are also performed in the Hartree-Fock (HF) approximation in order to analyze the impact of electron correlation. With regards the aluminum hydride clusters, the total atomic binding energy impact varies from ~20% up to about ~50%, whereas for the electron binding energy it ranges from ~1% up to ~73%. The decomposition of the electron binding energies clearly shows that both charge redistribution and electron correlation are important in determining the detachment energies, whereas electrostatic and exchange interactions are responsible for the ionization potential. For the aromatic metal clusters, the presence of a dopant plays important role in their electronic properties enhancing their binding energy, electron affinity, hardness and resonance energy.
Propriedades estruturais e espectroscópicas de modelos de vitamina E e de constituintes da eumelanina em água e em mistura de solventes
(Universidade Federal de Goiás, 2015-10-02) Oliveira, Leonardo Bruno Assis; Fonseca, Tertius Lima da; http://lattes.cnpq.br/8193800922148980; Fonseca , Tertius Lima da; Canuto, Sylvio Roberto Accioly; Custodio, Rogério; Georg, Herbert de Castro; Osório, Francisco Aparecido Pinto
We present in this work a theoretical study of structural and spectroscopic properties of vitamin E models in chloroform and water solutions, of eumelanin oligomers in water and also of eumelanin constituents in mixtures of methanol and water. The in uence of solvent e ects in molecular properties was included using an iterative process based on sequential methodology Monte Carlo/Quantum Mechanics. Optical absorption spectra were obtained from TD-DFT calculations with B3LYP, PBE1PBE, BHandHLYP and CAMB3LYP functionals whereas the magnetic shielding constants were calculated employing the gauge-including atomic orbital (GIAO) approach through B3LYP functional. We analyze four homologous forms of vitamin E models, which di er in the number and position of methyl groups on the chromanol ring. The inclusion of solvent e ects in the rst electronic transition indicates solvatochromic shifts ranging between 1 and 3 nm in chloroform, and between 7 and 11 nm in water. The results also show that these e ects on the magnetic shielding constants (13C) and (17O) are small, but an appropriate description of the solvent shift for (17O) of the hydroxyl group in water requires the inclusion of explicit molecules that make hydrogen bonds. Our results for the chemical shifts (13C) of the carbon atoms of the chromanol ring in chloroform solution are in good agreement with the experimental results, although overestimated between 3 and 9 ppm. The analysis of the con gurations obtained from Monte Carlo simulations shows that for eumelanin oligomers of increasing size, monomers, dimers, tetramers and a layer, there is an increase in the average total number of hydrogen bonds. Solvent e ects are particularly relevant for the NMR spectroscopy of nitrogen and oxygen atoms. The shielding constant (17O) may change up to 98% for the monomers, when we consider the presence of explicit water molecules, and up to 41% for the tetramers from calculations with ASEC (Average Solvent Eletrostatic Con guration). In general, the oligomerization of eumelanin constituents extends the region of the electromagnetic spectrum which occurs the optical absorption and also shows a shift of the absorption peak of the HOMO!LUMO transitions for longer wavelength regions. We also present a superposition of the absorption spectra of eumelanin constituents that shows the trend of experimental results. We select some eumelanin constituents to analyze the e ects of mixtures of methanol and water on the spectroscopic properties. The results indicate that the concentration of water in the mixture can in uence the magnetic shielding constants of more electronegative atoms, as well as the position of the absorption spectrum peaks. The results show that the values of can present variations up to 34% while the location of the absorption peak can change up to 73 nm in going from pure methanol to pure water. We also analyze the distribution of the methanol and water molecules around the eumelanin constituents studied in order to determine the preferential solvation.
Instabilidade modulacional em equações não lineares de Schrödinger
(Universidade Federal de Goiás, 2015-10-16) Alves , Erivelton de Oliveira; Cardoso , Wesley Bueno; http://lattes.cnpq.br/6845416823133684; Avelar , Ardiley Torres; http://lattes.cnpq.br/5732286631137637; Avelar , Ardiley Torres; Cardoso , Wesley Bueno; Souza , Márcio Adriano Rodrigues; Bazeia Filho , Dionízio; Malbouisson , Jorge Mario Carvalho
In this work the influence of a saturable nonlinearity on the modulation instability (MI) in the contexts oppositely directed coupler and optical fibers in the presence of high-order effects are investigated. The instability gain is attained by using standard linear stability analysis. In particular, we study the combination of a saturable nonlinearity with self-steepening or intrapulse Raman scattering effects on MI for both normal and anomalous group velocity dispersion regimes. In the case of the directional couplers we investigated how the gain of modulational instability is affected by the saturation model and self-steepening or intrapulse Raman scattering effects. Our results show that instability gain exhibits significant changes due to the effects of saturable nonlinearity. When we analyze self-steepening effect, we show that its effective influence on the gain of the modulational instability depends on the algebraic sum of the parameters in each channel. Analyzing the intrapulse Raman scattering, we observe a symmetry break in the gain regions when the Raman scattering parameter with opposite signals in each channel is considered. Finally, in the context of optical fibers we show how the reduction of the Of the gain frequency of the IM, induced by saturation, can drastically limit the formation of soliton trains.
Estudo das interações da miltefosina com membranas de L. (Leishmania) amazonensis e macrófagos peritoneais
(Universidade Federal de Goiás, 2016-02-15) Fernandes, Kelly de Souza; Dorta, Miriam Cristina Leandro; ttp://lattes.cnpq.br/3933395097851681; Alonso, Antonio; http://lattes.cnpq.br/5013069863616789; Alonso, Antonio; Dorta, Miriam Cristina Leandro; Izumi, Erika; Souza, Paulo Eduardo Narcizo de; Oliveira, Valéria de
Miltefosine (MT) is a alkylphospholipid originally developed for treatment of breast cancer and other solid tumors. It is currently used in the treatment of leishmaniasis, an infectious parasitic disease caused by protozoa of the genus Leishmania, being the first oral drug adopted for this purpose. However, its mechanism of action remains unclear. Electron paramagnetic resonance (EPR) spectroscopy of a spin-labeled lipid (5-DOXIL stearate) and a thiol-specific spin label (4-maleimido-TEMPO) in the membrane of axenic amastigotes of L.(Leishmania) amazonensis and peritoneal macrophages from Balb/c mice showed that MT causes significant increase in membrane dynamics at similar concentrations that inhibit parasite growth or are cytotoxic to macrophage. Although these alterations can be detected using a spin-labeled lipid, our experimental results indicated that MT interacts predominantly with the protein component of the membrane. Using a method for the rapid incorporation of MT into the membrane, these effects were measured immediately after treatment. Cytotoxicity, estimated via microscopic counting of living and dead cells, indicated ~80% parasites and macrophages death at the concentration of MT at which EPR spectroscopy detected a significant change in membrane dynamics. Cell viability, analyzed using the MTT (3-(4,5-dimethylthiazol-2-yl)-2,5- diphenyltetrazolium bromide tetrazolium) reduction assay, showed that 50% inhibitory concentration (IC50) of MT depends on the cell concentration used in the assay. This dependence was analyzed using a theoretical equation involving biophysical parameters such as the partition coefficient of watermembrane and MT concentrations on the membrane and in the aqueous medium. The data showed that cells more sensitive to MT are respectively: erythrocytes, Leishmania promastigotes and Leishmania amastigotes and macrophage. The IC50 value of MT for 4 x 107 parasites/mL was 24,35 M. For the same cell concentration, a significant alteration was detected in the membrane lipid fluidity of parasites to 15 M of MT. The EPR spectra of spinlabeled membrane-bound proteins were consistent with more expanded and solvent exposed protein conformations, suggesting a detergent-like action, with a possible formation of micelle-like structures around polypeptide chains.
Magnetohipertermia em nanopartículas core-shell
(Universidade Federal de Goiás, 2016-05-04) Santos, Marcus Carrião dos; Bakuzis, Andris Figueiroa; http://lattes.cnpq.br/3477269475651042; Bakuzis, Andris Figueiroa; Knobel, Marcelo; Jadim, Renato de F.; Silva, Hermann F. F. Lima e; Pelegrini, Fernando
The phenomenon of heat dissipation by magnetic materials interacting with an alternating magnetic field, known as magnetic hyperthermia, is an emergent and promising therapy for many diseases, mainly cancer. The scientific community has endeavored to identify the properties that lead to maximum efficiency dissipation of magnetic nanoparticles. However, the diameter in which this efficiency reaches maximum is sometimes bigger than 10 nm, presenting several incompatibilities with biomedical aplications. On the other hand, small nanoparticles (< 8 nm}) do not suffer from the same disadvantages. On the contrary, they benefit from a biodistribution convenient for cancer treatment, affinity for the lymphatic system, further penetration of tumor tissue and renal clearance. However, the use of small nanostructures as heat centers never received much attention, in part because the model most used to describe the magnetic hyperthermia phenomenon, the linear response theory (LRT), provides a very small dissipation in these systems. Recently, experimental results have questioned this inefficiency and evidences that it is possible to produce a biological response (including cell death) without necessarily measuring a temperature variation opened up new possibilities for small nanostructures. This research, therefore, proposes a change in magnetic nanostructure tailoring strategy for biomedical applications of hyperthermia: to make more efficient dissipation in small nanoparticles. Therefore, it is necessary to rebuild the theoretical framework of hyperthermia, making the description of these small systems more accurate. This thesis deals with the development of modeling tools to enable a distinction between the most superficial and internal region of the nanoparticle, recognizing that many of the properties at the nanoscale has its origin in surface effects and the surface-to-volume ratio. A model for the description of core-shell system magnetization was developed, based on the Heisenberg Hamiltonian and a mean field theory in which different parameters may be assigned to each region. The combination of this model with the LRT has given rise to a new description of hyperthermia phenomenon in which the importance of surface effects and can be explicitly considered, making also possible the description of heterogeneous systems. The model was compared with original (homogeneous nanoparticles) and literature (heterogeneous nanoparticles) experimental data, with good qualitative agreement with the results. In an attempt to verify the influence of effects of nonlinearity in these systems, a non-linear response theory was developed from the generalization of the LRT, and applied to core-shell systems. The fundamental role of these theoretical tools is to point the direction in which the nanomaterials tailoring should advance to make viable the proposed hyperthermia with small nanostructures. The models proposed here suggest that a higher dissipation efficiency in small systems is obtained with a combination of materials which lead to the reduction ratio of shell-to-core damping factors, increasing of the exchange constant in the interface and maximizing the shell-to-core anisotropy constants, indicating that better results should be found in Soft@Hard systems.
Aspectos de modelos eletrônicos bidimensionais fortemente correlacionados: aplicações em cupratos supercondutores
(Universidade Federal de Goiás, 2016-06-06) Carvalho, Vanuildo Silva de; SIlva, Hermann Freire Ferreira Lima e; http://lattes.cnpq.br/7198902316435183; Silva, Hermann Freire Ferreira Lima e; Oliveira, Luiz Nunes de; Miranda, Eduardo; Rabelo, Jose Nicodemos Teixeira; Braghin, Fabio Luis
We investigate here the low-energy properties of two strongly correlated electronic models in two spatial dimensions. The first one consists in a version of the Hubbard model in which are considered just the degrees of freedom of the system in the neighborhood of the so-called hot spots, which are defined as the intersection of the Fermi surface of the model with the antiferromagnetic zone. Initially, we set our theory up by linearizing the dispersion model in hot spots and consider all the interacting processes between these regions that conserve momentum within a reciprocal-lattice wave vector. In order to access the physics of the model, we then turn to the renormalization group method of quantum field theory and derive the flow equations for the couplings in the two-loop approximation. As a result, we obtain that the Fermi surface is strongly renormalized in hot spots as the renormalized couplings flow to a non-trivial fixed point in the low-energy limit. Then we suggest that this system can be viewed as an example of a non-Fermi liquid in two spatial dimensions, due to the lack of well defined quasiparticle fermionic excitations in the region close to hot spots. Moreover, we solve the Callan-Symanzik equation for the oneparticle Green function up to two-loop order, calculate the density of states in the hot spots, and derive the renormalization group equations for the order parameters of the potential instabilities which may eventually occur in the system at lower energies. We verify that the system can be characterized, in this regime, in terms of an emergent pseudospin symmetry [SU(2)]4, which leads to the appearance of entangled orders in the region close to the non-trivial fixed point of the model. We also show that the fermionic excitations in the adjacent regions to the hot spots get a gap in both charge a spin excitation spectra. Because of this, we argue that the Fermi surface of the model can be reconstructed, leading therefore to the formation of either Fermi arcs or electronic pockets. The second model analyzed in this thesis was the three-band Emery model, which describes all the interacting processes between fermionic excitations localized in both copper (Cu) and oxygen (O) orbitals in the CuO2 unit cell. By making use of a Hubbard-Stratonovich transformation, we introduce two order parameters in the system: one for the so-called ΘII-loop-current order, which violates Z2 time-reversal symmetry, and another one for the entangled phase with dx 2 -y 2 symmetry involving the singlet superconducting instability and the quadrupole density wave order, whose wave vector points in the direction of the Brillouin zone diagonal. Minimizing the free energy of the model, we derive the self-consistent mean-field equations for these order parameters. The solution of these equations for the zero temperature regime shows that the two phases compete with themselves for the same region of the phase space and, consequently, the system tends not to display coexistence between them. We argue that this effect could be the main reason for the fact that the quadrupole density wave order has never been observed in experiments performed on the cuprate superconductors. Next, we analyze the competition between the ΘII-loop-current order, which is experimentally observed, and charge order with dx 2 -y 2 symmetry and wave vectors in the direction of the main axes of the Brillouin zone. As a result, we obtain that the system only exhibits coexistence between the ΘII-loop-current phase and the bidirectional charge order. Due to the existence of a pseudospin symmetry in this model, we also confirm that the ΘII-loop-current phase coexists with the bidirectional pair density wave order. Finally, we discuss the implications of these results for the pseudogap phase of the cuprate superconductors, which appears in the underdoped regime in these systems.

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