Simulação computacional de materiais bidimensionais: funcionalização de defeitos extensos no grafeno e retenção de contaminantes por argilominerais

In this work are considered two bidimensional systems, with distints chacacteristcs and applicabilitys. Is studied the adsorption of transition metals (MT) Fe, Co, Mn and Ru in extended defects, formed by graphene grain boundaries. First in pristine graphene The hollow site of carbon hexagon, in pristine graphene, are the most stable for MT adsorption. The Dirac cone in eletronic structure of graphene was manteined with the presence of MT. For the considered grain boundaries the MT has a greater stability for absorption in the grain boundaries sites in comparison with pristine graphene. Through the energy barrier values, are observed diffusion chanels for MT localized on the grain boundaries. This diffusion chanels indicate a possible formation of nanolines of MT in graphene. For the first stage of the nanolines, ate observed a better stability for the system with greater MT concentration, due to MT-MT interactions. Also, due to the magnetic moment of the MT, the nanolines show a magnetization. For the most stable configurations the system are metallics, particularly for Fe the band structure indicates an anisotropic spin current. In a second study, are considereted the retention capacity for metallic contaminants Cd and Hg in clayminerals, kaolinite (KAO) and montmorillonite (MMT). Through the adsorption energies of contaminantes in the clayminerals, was observed a increase in stability with the increase of contaminants concentration, due to the interaction Cd-Cd and Hg-Hg. Also, was observed that KAO has a strong interaction beteween monolayers than MMT. In this sence, for the adsoption process of contaminantes in the natural form of KAO and MMT, the latter has a better retention capacity, due to the small net work for contaminant intercalation. However, when the modification of clayminerals, with molecules that increase the spacing between monolayers, exist a optimal condition, which the contaminant absorption are more stable in KAO system than in MMT. In the Langmuir adsorption model for the clayminerals in the optimal monolayer spacing, the retention capacity for Cd and Hg in KAO system are 21% greater than in MMT system. Also, for the X-ray Absorption Near Edge Spectroscopy (XANES) for the K edge of Cd and Hg, are found a positive shift of absorption edge with the decreasing of monolayer spacing. This result indicates a possible way to determine the concentration of adsorbed contaminats in relation to unabsorbed ones, from the decomposition of experimental XANES in the obteined spectras.

Lump solitons in a higher-order nonlinear equation in 2+1 dimensions

We propose and examine an integrable system of nonlinear equations that generalizes the nonlinear Schrodinger equation to 2 + 1 dimensions. This integrable system of equations is a promising starting point to elaborate more accurate models in nonlinear optics and molecular systems within the continuum limit. The Lax pair for the system is derived after applying the singular manifold method. We also present an iterative procedure to construct the solutions from a seed solution. Solutions with one-, two-, and three-lump solitons are thoroughly discussed.

G2-Monopoles with Singularities (Examples)

© 2016 Springer Science+Business Media DordrechtG2-Monopoles are solutions to gauge theoretical equations on G2-manifolds. If the G2-manifolds under consideration are compact, then any irreducible G2-monopole must have singularities. It is then important to understand which kind of singularities G2-monopoles can have. We give examples (in the noncompact case) of non-Abelian monopoles with Dirac type singularities, and examples of monopoles whose singularities are not of that type. We also give an existence result for Abelian monopoles with Dirac type singularities on compact manifolds. This should be one of the building blocks in a gluing construction aimed at constructing non-Abelian ones.

Benchmarking a modified version of the civ3 nonrelativistic atomic-structure code within Na-like-tungsten R -matrix calculations

In this work we explore the validity of employing a modified version of the nonrelativistic structure code civ3 for heavy, highly charged systems, using Na-like tungsten as a simple benchmark. Consequently, we present radiative and subsequent collisional atomic data compared with corresponding results from a fully relativistic structure and collisional model. Our motivation for this line of study is to benchmark civ3 against the relativistic grasp0 structure code. This is an important study as civ3 wave functions in nonrelativistic R-matrix calculations are computationally less expensive than their Dirac counterparts. There are very few existing data for the W LXIV ion in the literature with which we can compare except for an incomplete set of energy levels available from the NIST database. The overall accuracy of the present results is thus determined by the comparison between the civ3 and grasp0 structure codes alongside collisional atomic data computed by the R-matrix Breit-Pauli and Dirac codes. It is found that the electron-impact collision strengths and effective collision strengths computed by these differing methods are in good general agreement for the majority of the transitions considered, across a broad range of electron temperatures.

A boron nitride - graphene - C60 heterostructure

We have fabricated a new van-der-Waals heterostructure composed by BN/graphene/C60. We performed transport measurements on the preliminary BN/graphene device finding a sharp Dirac point at the neutrality point. After the deposition of a C60 thin film by thermal evaporation, we have observed a significant n-doping of the heterostructure. This suggests an unusual electron transfer from C60 into the BN/graphene structure. This BN/graphene/C60 heterostructure can be of interest in photovoltaic applications. It can be used to build devices like p-n junctions, where C60 can be easily deposited in defined regions of a graphene junction by the use of a shadow mask. Our results are contrasted with theoretical calculations.

Double Fourier analysis for Emotion Identification in Voiced Speech

We propose a novel analysis alternative, based on two Fourier Transforms for emotion recognition from speech -- Fourier analysis allows for display and synthesizes different signals, in terms of power spectral density distributions -- A spectrogram of the voice signal is obtained performing a short time Fourier Transform with Gaussian windows, this spectrogram portraits frequency related features, such as vocal tract resonances and quasi-periodic excitations during voiced sounds -- Emotions induce such characteristics in speech, which become apparent in spectrogram time-frequency distributions -- Later, the signal time-frequency representation from spectrogram is considered an image, and processed through a 2-dimensional Fourier Transform in order to perform the spatial Fourier analysis from it -- Finally features related with emotions in voiced speech are extracted and presented

Random path sampling applied to vector models of magnetism

The recently reported Monte Carlo Random Path Sampling method (RPS) is here improved and its application is expanded to the study of the 2D and 3D Ising and discrete Heisenberg models. The methodology was implemented to allow use in both CPU-based high-performance computing infrastructures (C/MPI) and GPU-based (CUDA) parallel computation, with significant computational performance gains. Convergence is discussed, both in terms of free energy and magnetization dependence on field/temperature. From the calculated magnetization-energy joint density of states, fast calculations of field and temperature dependent thermodynamic properties are performed, including the effects of anisotropy on coercivity, and the magnetocaloric effect. The emergence of first-order magneto-volume transitions in the compressible Ising model is interpreted using the Landau theory of phase transitions. Using metallic Gadolinium as a real-world example, the possibility of using RPS as a tool for computational magnetic materials design is discussed. Experimental magnetic and structural properties of a Gadolinium single crystal are compared to RPS-based calculations using microscopic parameters obtained from Density Functional Theory.

Detecting metrologically useful entanglement in the vicinity of Dicke states

We present a method to verify the metrological usefulness of noisy Dicke states of a particle ensemble with only a few collective measurements, without the need for a direct measurement of the sensitivity. Our method determines the usefulness of the state for the usual protocol for estimating the angle of rotation with Dicke states, which is based on the measurement of the second moment of a total spin component. It can also be used to detect entangled states that are useful for quantum metrology. We apply our method to recent experimental results.

Dispersive estimates for the Schrödinger equation

In this document we explore the issue of $L^1\to L^\infty$ estimates for the solution operator of the linear Schr\"{o}dinger equation, \begin{align*} iu_t-\Delta u+Vu&=0 &u(x,0)=f(x)\in \mathcal S(\R^n). \end{align*} We focus particularly on the five and seven dimensional cases. We prove that the solution operator precomposed with projection onto the absolutely continuous spectrum of $H=-\Delta+V$ satisfies the following estimate $\|e^{itH} P_{ac}(H)\|_{L^1\to L^\infty} \lesssim |t|^{-\frac{n}{2}}$ under certain conditions on the potential $V$. Specifically, we prove the dispersive estimate is satisfied with optimal assumptions on smoothness, that is $V\in C^{\frac{n-3}{2}}(\R^n)$ for $n=5,7$ assuming that zero is regular, $|V(x)|\lesssim \langle x\rangle^{-\beta}$ and $|\nabla^j V(x)|\lesssim \langle x\rangle^{-\alpha}$, $1\leq j\leq \frac{n-3}{2}$ for some $\beta>\frac{3n+5}{2}$ and $\alpha>3,8$ in dimensions five and seven respectively. We also show that for the five dimensional result one only needs that $|V(x)|\lesssim \langle x\rangle^{-4-}$ in addition to the assumptions on the derivative and regularity of the potential. This more than cuts in half the required decay rate in the first chapter. Finally we consider a problem involving the non-linear Schr\"{o}dinger equation. In particular, we consider the following equation that arises in fiber optic communication systems, \begin{align*} iu_t+d(t) u_{xx}+|u|^2 u=0. \end{align*} We can reduce this to a non-linear, non-local eigenvalue equation that describes the so-called dispersion management solitons. We prove that the dispersion management solitons decay exponentially in $x$ and in the Fourier transform of $x$.

Clifford-Hermite polynomials in fractional Clifford analysis

In this paper we generalize radial and standard Clifford-Hermite polynomials to the new framework of fractional Clifford analysis with respect to the Riemann-Liouville derivative in a symbolic way. As main consequence of this approach, one does not require an a priori integration theory. Basic properties such as orthogonality relations, differential equations, and recursion formulas, are proven.

Superlattice structures in twisted bilayers of folded graphene

The electronic properties of bilayer graphene strongly depend on relative orientation of the two atomic lattices. Whereas Bernal-stacked graphene is most commonly studied, a rotational mismatch between layers opens up a whole new field of rich physics, especially at small interlayer twist. Here we report on magnetotransport measurements on twisted graphene bilayers, prepared by folding of single layers. These reveal a strong dependence on the twist angle, which can be estimated by means of sample geometry. At small rotation, superlattices with a wavelength in the order of 10 nm arise and are observed by friction atomic force microscopy. Magnetotransport measurements in this small-angle regime show the formation of satellite Landau fans. These are attributed to additional Dirac singularities in the band structure and discussed with respect to the wide range of interlayer coupling models.

Satisfying the Einstein-Podolsky-Rosen criterion with massive particles

In 1935, Einstein, Podolsky and Rosen (EPR) questioned the completeness of quantum mechanics by devising a quantum state of two massive particles with maximally correlated space and momentum coordinates. The EPR criterion qualifies such continuous-variable entangled states, where a measurement of one subsystem seemingly allows for a prediction of the second subsystem beyond the Heisenberg uncertainty relation. Up to now, continuous-variable EPR correlations have only been created with photons, while the demonstration of such strongly correlated states with massive particles is still outstanding. Here we report on the creation of an EPR-correlated two-mode squeezed state in an ultracold atomic ensemble. The state shows an EPR entanglement parameter of 0.18(3), which is 2.4 s.d. below the threshold 1/4 of the EPR criterion. We also present a full tomographic reconstruction of the underlying many-particle quantum state. The state presents a resource for tests of quantum nonlocality and a wide variety of applications in the field of continuous-variable quantum information and metrology.

INVESTIGATIONS INTO MECHANISMS UNDERLYING EXTREME WAVE FORMATIONS AND COMPUTATIONALLY INTENSIVE SIMULATIONS

Various mechanisms have been proposed to explain extreme waves or rogue waves in an oceanic environment including directional focusing, dispersive focusing, wave-current interaction, and nonlinear modulational instability. The Benjamin-Feir instability (nonlinear modulational instability), however, is considered to be one of the primary mechanisms for rogue-wave occurrence. The nonlinear Schrodinger equation is a well-established approximate model based on the same assumptions as required for the derivation of the Benjamin-Feir theory. Solutions of the nonlinear Schrodinger equation, including new rogue-wave type solutions are presented in the author's dissertation work. The solutions are obtained by using a predictive eigenvalue map based predictor-corrector procedure developed by the author. Features of the predictive map are explored and the influences of certain parameter variations are investigated. The solutions are rescaled to match the length scales of waves generated in a wave tank. Based on the information provided by the map and the details of physical scaling, a framework is developed that can serve as a basis for experimental investigations into a variety of extreme waves as well localizations in wave fields. To derive further fundamental insights into the complexity of extreme wave conditions, Smoothed Particle Hydrodynamics (SPH) simulations are carried out on an advanced Graphic Processing Unit (GPU) based parallel computational platform. Free surface gravity wave simulations have successfully characterized water-wave dispersion in the SPH model while demonstrating extreme energy focusing and wave growth in both linear and nonlinear regimes. A virtual wave tank is simulated wherein wave motions can be excited from either side. Focusing of several wave trains and isolated waves has been simulated. With properly chosen parameters, dispersion effects are observed causing a chirped wave train to focus and exhibit growth. By using the insights derived from the study of the nonlinear Schrodinger equation, modulational instability or self-focusing has been induced in a numerical wave tank and studied through several numerical simulations. Due to the inherent dissipative nature of SPH models, simulating persistent progressive waves can be problematic. This issue has been addressed and an observation-based solution has been provided. The efficacy of SPH in modeling wave focusing can be critical to further our understanding and predicting extreme wave phenomena through simulations. A deeper understanding of the mechanisms underlying extreme energy localization phenomena can help facilitate energy harnessing and serve as a basis to predict and mitigate the impact of energy focusing.