Studies in nuclear reactor dynamics : I. The accuracy of point kinetics. II. The effect of delayed neutrons on the spectrum of the group-diffusion operator

This thesis is a theoretical work on the space-time dynamic behavior of a nuclear reactor without feedback. Diffusion theory with G-energy groups is used.

In the first part the accuracy of the point kinetics (lumped-parameter description) model is examined. The fundamental approximation of this model is the splitting of the neutron density into a product of a known function of space and an unknown function of time; then the properties of the system can be averaged in space through the use of appropriate weighting functions; as a result a set of ordinary differential equations is obtained for the description of time behavior. It is clear that changes of the shape of the neutron-density distribution due to space-dependent perturbations are neglected. This results to an error in the eigenvalues and it is to this error that bounds are derived. This is done by using the method of weighted residuals to reduce the original eigenvalue problem to that of a real asymmetric matrix. Then Gershgorin-type theorems .are used to find discs in the complex plane in which the eigenvalues are contained. The radii of the discs depend on the perturbation in a simple manner.

In the second part the effect of delayed neutrons on the eigenvalues of the group-diffusion operator is examined. The delayed neutrons cause a shifting of the prompt-neutron eigenvalue s and the appearance of the delayed eigenvalues. Using a simple perturbation method this shifting is calculated and the delayed eigenvalues are predicted with good accuracy.

Classical correlated imaging from the perspective of coherent-mode representation

We use coherent-mode representation of partially coherent fields to analyze correlated imaging with classical light sources. This formalism is very useful to study the imaging quality. By decomposing the unknown object as the superposition of different coherent modes, the components corresponding to small eigenvalues cannot be well imaged. The generated images depend crucially on the distribution of the eigenvalues of the coherent-mode representation of the source and the decomposition coefficients of the objects. Three kinds of correlated imaging schemes are analyzed numerically.

First principles based multiparadigm modeling of electronic structures and dynamics

Electronic structures and dynamics are the key to linking the material composition and structure to functionality and performance.

An essential issue in developing semiconductor devices for photovoltaics is to design materials with optimal band gaps and relative positioning of band levels. Approximate DFT methods have been justified to predict band gaps from KS/GKS eigenvalues, but the accuracy is decisively dependent on the choice of XC functionals. We show here for CuInSe₂ and CuGaSe₂, the parent compounds of the promising CIGS solar cells, conventional LDA and GGA obtain gaps of 0.0-0.01 and 0.02-0.24 eV (versus experimental values of 1.04 and 1.67 eV), while the historically first global hybrid functional, B3PW91, is surprisingly the best, with band gaps of 1.07 and 1.58 eV. Furthermore, we show that for 27 related binary and ternary semiconductors, B3PW91 predicts gaps with a MAD of only 0.09 eV, which is substantially better than all modern hybrid functionals, including B3LYP (MAD of 0.19 eV) and screened hybrid functional HSE06 (MAD of 0.18 eV).

The laboratory performance of CIGS solar cells (> 20% efficiency) makes them promising candidate photovoltaic devices. However, there remains little understanding of how defects at the CIGS/CdS interface affect the band offsets and interfacial energies, and hence the performance of manufactured devices. To determine these relationships, we use the B3PW91 hybrid functional of DFT with the AEP method that we validate to provide very accurate descriptions of both band gaps and band offsets. This confirms the weak dependence of band offsets on surface orientation observed experimentally. We predict that the CBO of perfect CuInSe₂/CdS interface is large, 0.79 eV, which would dramatically degrade performance. Moreover we show that band gap widening induced by Ga adjusts only the VBO, and we find that Cd impurities do not significantly affect the CBO. Thus we show that Cu vacancies at the interface play the key role in enabling the tunability of CBO. We predict that Na further improves the CBO through electrostatically elevating the valence levels to decrease the CBO, explaining the observed essential role of Na for high performance. Moreover we find that K leads to a dramatic decrease in the CBO to 0.05 eV, much better than Na. We suggest that the efficiency of CIGS devices might be improved substantially by tuning the ratio of Na to K, with the improved phase stability of Na balancing phase instability from K. All these defects reduce interfacial stability slightly, but not significantly.

A number of exotic structures have been formed through high pressure chemistry, but applications have been hindered by difficulties in recovering the high pressure phase to ambient conditions (i.e., one atmosphere and room temperature). Here we use dispersion-corrected DFT (PBE-ulg flavor) to predict that above 60 GPa the most stable form of N₂O (the laughing gas in its molecular form) is a 1D polymer with an all-nitrogen backbone analogous to cis-polyacetylene in which alternate N are bonded (ionic covalent) to O. The analogous trans-polymer is only 0.03-0.10 eV/molecular unit less stable. Upon relaxation to ambient conditions both polymers relax below 14 GPa to the same stable non-planar trans-polymer, accompanied by possible electronic structure transitions. The predicted phonon spectrum and dissociation kinetics validate the stability of this trans-poly-NNO at ambient conditions, which has potential applications as a new type of conducting polymer with all-nitrogen chains and as a high-energy oxidizer for rocket propulsion. This work illustrates in silico materials discovery particularly in the realm of extreme conditions.

Modeling non-adiabatic electron dynamics has been a long-standing challenge for computational chemistry and materials science, and the eFF method presents a cost-efficient alternative. However, due to the deficiency of FSG representation, eFF is limited to low-Z elements with electrons of predominant s-character. To overcome this, we introduce a formal set of ECP extensions that enable accurate description of p-block elements. The extensions consist of a model representing the core electrons with the nucleus as a single pseudo particle represented by FSG, interacting with valence electrons through ECPs. We demonstrate and validate the ECP extensions for complex bonding structures, geometries, and energetics of systems with p-block character (C, O, Al, Si) and apply them to study materials under extreme mechanical loading conditions.

Despite its success, the eFF framework has some limitations, originated from both the design of Pauli potentials and the FSG representation. To overcome these, we develop a new framework of two-level hierarchy that is a more rigorous and accurate successor to the eFF method. The fundamental level, GHA-QM, is based on a new set of Pauli potentials that renders exact QM level of accuracy for any FSG represented electron systems. To achieve this, we start with using exactly derived energy expressions for the same spin electron pair, and fitting a simple functional form, inspired by DFT, against open singlet electron pair curves (H₂ systems). Symmetric and asymmetric scaling factors are then introduced at this level to recover the QM total energies of multiple electron pair systems from the sum of local interactions. To complement the imperfect FSG representation, the AMPERE extension is implemented, and aims at embedding the interactions associated with both the cusp condition and explicit nodal structures. The whole GHA-QM+AMPERE framework is tested on H element, and the preliminary results are promising.

Special Frobenius Traces in Galois Representations

This thesis studies Frobenius traces in Galois representations from two different directions. In the first problem we explore how often they vanish in Artin-type representations. We give an upper bound for the density of the set of vanishing Frobenius traces in terms of the multiplicities of the irreducible components of the adjoint representation. Towards that, we construct an infinite family of representations of finite groups with an irreducible adjoint action.

In the second problem we partially extend for Hilbert modular forms a result of Coleman and Edixhoven that the Hecke eigenvalues a_p of classical elliptical modular newforms f of weight 2 are never extremal, i.e., a_p is strictly less than 2[square root]p. The generalization currently applies only to prime ideals p of degree one, though we expect it to hold for p of any odd degree. However, an even degree prime can be extremal for f. We prove our result in each of the following instances: when one can move to a Shimura curve defined by a quaternion algebra, when f is a CM form, when the crystalline Frobenius is semi-simple, and when the strong Tate conjecture holds for a product of two Hilbert modular surfaces (or quaternionic Shimura surfaces) over a finite field.

Paranormal operator on a Hilbert space

In this thesis an extensive study is made of the set P of all paranormal operators in B(H), the set of all bounded endomorphisms on the complex Hilbert space H. T ϵ B(H) is paranormal if for each z contained in the resolvent set of T, d(z, σ(T))//(T-zI)^-1 = 1 where d(z, σ(T)) is the distance from z to σ(T), the spectrum of T. P contains the set N of normal operators and P contains the set of hyponormal operators. However, P is contained in L, the set of all T ϵ B(H) such that the convex hull of the spectrum of T is equal to the closure of the numerical range of T. Thus, N≤P≤L.

If the uniform operator (norm) topology is placed on B(H), then the relative topological properties of N, P, L can be discussed. In Section IV, it is shown that: 1) N P and L are arc-wise connected and closed, 2) N, P, and L are nowhere dense subsets of B(H) when dim H ≥ 2, 3) N = P when dimH ˂ ∞ , 4) N is a nowhere dense subset of P when dimH ˂ ∞ , 5) P is not a nowhere dense subset of L when dimH ˂ ∞ , and 6) it is not known if P is a nowhere dense subset of L when dimH ˂ ∞.

The spectral properties of paranormal operators are of current interest in the literature. Putnam [22, 23] has shown that certain points on the boundary of the spectrum of a paranormal operator are either normal eigenvalues or normal approximate eigenvalues. Stampfli [26] has shown that a hyponormal operator with countable spectrum is normal. However, in Theorem 3.3, it is shown that a paranormal operator T with countable spectrum can be written as the direct sum, N ⊕ A, of a normal operator N with σ(N) = σ(T) and of an operator A with σ(A) a subset of the derived set of σ(T). It is then shown that A need not be normal. If we restrict the countable spectrum of T ϵ P to lie on a C²-smooth rectifiable Jordan curve G_o, then T must be normal [see Theorem 3.5 and its Corollary]. If T is a scalar paranormal operator with countable spectrum, then in order to conclude that T is normal the condition of σ(T) ≤ G_o can be relaxed [see Theorem 3.6]. In Theorem 3.7 it is then shown that the above result is not true when T is not assumed to be scalar. It was then conjectured that if T ϵ P with σ(T) ≤ G_o, then T is normal. The proof of Theorem 3.5 relies heavily on the assumption that T has countable spectrum and cannot be generalized. However, the corollary to Theorem 3.9 states that if T ϵ P with σ(T) ≤ G_o, then T has a non-trivial lattice of invariant subspaces. After the completion of most of the work on this thesis, Stampfli [30, 31] published a proof that a paranormal operator T with σ(T) ≤ G_o is normal. His proof uses some rather deep results concerning numerical ranges whereas the proof of Theorem 3.5 uses relatively elementary methods.

I. Quantum mechanics of one-dimensional two-particle models. II. A quantum mechanical treatment of inelastic collisions

Part I

Solutions of Schrödinger’s equation for system of two particles bound in various stationary one-dimensional potential wells and repelling each other with a Coulomb force are obtained by the method of finite differences. The general properties of such systems are worked out in detail for the case of two electrons in an infinite square well. For small well widths (1-10 a.u.) the energy levels lie above those of the noninteresting particle model by as much as a factor of 4, although excitation energies are only half again as great. The analytical form of the solutions is obtained and it is shown that every eigenstate is doubly degenerate due to the “pathological” nature of the one-dimensional Coulomb potential. This degeneracy is verified numerically by the finite-difference method. The properties of the square-well system are compared with those of the free-electron and hard-sphere models; perturbation and variational treatments are also carried out using the hard-sphere Hamiltonian as a zeroth-order approximation. The lowest several finite-difference eigenvalues converge from below with decreasing mesh size to energies below those of the “best” linear variational function consisting of hard-sphere eigenfunctions. The finite-difference solutions in general yield expectation values and matrix elements as accurate as those obtained using the “best” variational function.

The system of two electrons in a parabolic well is also treated by finite differences. In this system it is possible to separate the center-of-mass motion and hence to effect a considerable numerical simplification. It is shown that the pathological one-dimensional Coulomb potential gives rise to doubly degenerate eigenstates for the parabolic well in exactly the same manner as for the infinite square well.

Part II

A general method of treating inelastic collisions quantum mechanically is developed and applied to several one-dimensional models. The formalism is first developed for nonreactive “vibrational” excitations of a bound system by an incident free particle. It is then extended to treat simple exchange reactions of the form A + BC →AB + C. The method consists essentially of finding a set of linearly independent solutions of the Schrödinger equation such that each solution of the set satisfies a distinct, yet arbitrary boundary condition specified in the asymptotic region. These linearly independent solutions are then combined to form a total scattering wavefunction having the correct asymptotic form. The method of finite differences is used to determine the linearly independent functions.

The theory is applied to the impulsive collision of a free particle with a particle bound in (1) an infinite square well and (2) a parabolic well. Calculated transition probabilities agree well with previously obtained values.

Several models for the exchange reaction involving three identical particles are also treated: (1) infinite-square-well potential surface, in which all three particles interact as hard spheres and each two-particle subsystem (i.e. BC and AB) is bound by an attractive infinite-square-well potential; (2) truncated parabolic potential surface, in which the two-particle subsystems are bound by a harmonic oscillator potential which becomes infinite for interparticle separations greater than a certain value; (3) parabolic (untruncated) surface. Although there are no published values with which to compare our reaction probabilities, several independent checks on internal consistency indicate that the results are reliable.

On the Lyapunov transformation for stable matrices

The matrices studied here are positive stable (or briefly stable). These are matrices, real or complex, whose eigenvalues have positive real parts. A theorem of Lyapunov states that A is stable if and only if there exists H ˃ 0 such that AH + HA* = I. Let A be a stable matrix. Three aspects of the Lyapunov transformation L_A :H → AH + HA* are discussed.

1. Let C₁ (A) = {AH + HA* :H ≥ 0} and C₂ (A) = {H: AH+HA* ≥ 0}. The problems of determining the cones C₁(A) and C₂(A) are still unsolved. Using solvability theory for linear equations over cones it is proved that C₁(A) is the polar of C₂(A*), and it is also shown that C₁ (A) = C₁(A^-1). The inertia assumed by matrices in C₁(A) is characterized.

2. The index of dissipation of A was defined to be the maximum number of equal eigenvalues of H, where H runs through all matrices in the interior of C₂(A). Upper and lower bounds, as well as some properties of this index, are given.

3. We consider the minimal eigenvalue of the Lyapunov transform AH+HA*, where H varies over the set of all positive semi-definite matrices whose largest eigenvalue is less than or equal to one. Denote it by ψ(A). It is proved that if A is Hermitian and has eigenvalues μ₁ ≥ μ₂…≥ μ_n ˃ 0, then ψ(A) = -(μ₁-μ_n)²/(4(μ₁ + μ_n)). The value of ψ(A) is also determined in case A is a normal, stable matrix. Then ψ(A) can be expressed in terms of at most three of the eigenvalues of A. If A is an arbitrary stable matrix, then upper and lower bounds for ψ(A) are obtained.

Electromagnetic fields and transmission properties in tapered hollow metallic waveguides

We analyze the electromagnetic spatital distributions and address an important issue of the transmission properties of spherical transverse-electric (TE) and transverse-magnetic (TM) eigenmodes within a tapered hollow metallic waveguide in detail. Explicit analytical expressions for the spatital distributions of electromagnetic field components, attenuation constant, phase constant and wave impedance are derived. Accurate eigenvalues obtained numerically are used to study the dependences of the transmission properties on the taper angle, the mode as well as the length of the waveguide. It is shown that all modes run continuously from a propagating through a transition to an evanescent region and the value of the attenuation increases as the distance from the cone vertex and the cone angle decrease. A strict distinction between pure propagating and pure evanescent modes cannot be achieved. One mode after the other reaches cutoff in the tapered hollow metallic waveguide as the distance from the cone vertex desreases. (C) 2008 Optical Society of America

Intensidade acústica útil: um novo método para identificação de regiões radiantes em superfícies com geometrias arbitrárias

Neste trabalho é descrita a teoria necessária para a obtenção da grandeza denominada intensidade supersônica, a qual tem por objetivo identificar as regiões de uma fonte de ruído que efetivamente contribuem para a potência sonora, filtrando, consequentemente, a parcela referente às ondas sonoras recirculantes e evanescentes. É apresentada a abordagem de Fourier para a obtenção da intensidade supersônica em fontes com geometrias separáveis e a formulação numérica existente para a obtenção de um equivalente à intensidade supersônica em fontes sonoras com geometrias arbitrárias. Este trabalho apresenta como principal contribuição original, uma técnica para o cálculo de um equivalente à intensidade supersônica, denominado aqui de intensidade acústica útil, capaz de identificar as regiões de uma superfície vibrante de geometria arbitrária que efetivamente contribuem para a potência sonora que será radiada. Ao contrário da formulação numérica existente, o modelo proposto é mais direto, totalmente formulado na superfície vibrante, onde a potência sonora é obtida através de um operador (uma matriz) que relaciona a potência sonora radiada com a distribuição de velocidade normal à superfície vibrante, obtida com o uso do método de elementos finitos. Tal operador, chamado aqui de operador de potência, é Hermitiano, fato crucial para a obtenção da intensidade acússtica útil, após a aplicação da decomposição em autovalores e autovetores no operador de potência, e do critério de truncamento proposto. Exemplos de aplicações da intensidade acústica útil em superfícies vibrantes com a geometria de uma placa, de um cilindro com tampas e de um silenciador automotivo são apresentados, e os resultados são comparados com os obtidos via intensidade supersônica (placa) e via técnica numérica existente (cilindro), evidenciando que a intensidade acústica útil traz, como benefício adicional, uma redução em relação ao tempo computacional quando comparada com a técnica numérica existente.

One-dimensional potential for image-potential states on graphene

In the framework of dielectric theory, the static non-local self-energy of an electron near an ultra-thin polarizable layer has been calculated and applied to study binding energies of image-potential states near free-standing graphene. The corresponding series of eigenvalues and eigenfunctions have been obtained by numerically solving the one-dimensional Schrodinger equation. The imagepotential state wave functions accumulate most of their probability outside the slab. We find that the random phase approximation (RPA) for the nonlocal dielectric function yields a superior description for the potential inside the slab, but a simple Fermi-Thomas theory can be used to get a reasonable quasi-analytical approximation to the full RPA result that can be computed very economically. Binding energies of the image-potential states follow a pattern close to the Rydberg series for a perfect metal with the addition of intermediate states due to the added symmetry of the potential. The formalism only requires a minimal set of free parameters: the slab width and the electronic density. The theoretical calculations are compared with experimental results for the work function and image-potential states obtained by two-photon photoemission.

Análise espectral das equações de transporte de nêutrons na formulação de ordenadas discretas em meios multiplicativos

É presentada nesta dissertação uma análise espectral das equações de transporte de nêutrons, independente do tempo, em geometria unidimensional e bidimensional, na formulação de ordenadas discretas (SN), utilizando o modelo de uma velocidade e multigrupo, considerando meios onde ocorrem o fenômeno da fissão nuclear. Esta análise espectral constitui-se na resolução de problemas de autovalores e respectivos autovetores, e reproduz a expressão para a solução geral analítica local das equações SN (para geometria unidimensional) ou das equações nodais integradas transversalmente (geometria retangular bidimensional) dentro de cada região homogeneizada do domínio espacial. Com a solução geral local determinada, métodos numéricos, tais como os métodos de matriz de resposta SN, podem ser derivados. Os resultados numéricos são gerados por programas de computadores implementados em MatLab, versão 2012, a fim de verificar a natureza dos autovalores e autovetores correspondentes no espaço real ou complexo.

Átomos hidrogenoides em espaços com dimensionalidade D6=3: os casos não relativístico e relativístico

A possibilidade da existência de átomos de hidrogênio estáveis em dimensões superiores a três é abordada. O problema da dimensionalidade é visto como um problema de Física, no qual relacionam-se algumas leis físicas com a dimensão espacial. A base da análise deste trabalho faz uso das equações de Schrödinger (não relativística) e de Dirac (relativística). Nos dois casos, utiliza-se a generalização tanto do setor cinemático bem como o setor de interação coulombiana para variar o parâmetro topológico dimensão. Para o caso não relativístico, os auto-valores de energia e as auto-funções são obtidas através do método numérico de Numerov. Embora existam soluções em espaços com dimensões superiores, os resultados obtidos no presente trabalho indicam que a natureza deve, de alguma maneira, se manifestar em um espaço tridimensional.

On the diffraction of acoustic waves by a quarter-plane

This paper follows the work of A.V. Shanin on diffraction by an ideal quarter-plane. Shanin's theory, based on embedding formulae, the acoustic uniqueness theorem and spherical edge Green's functions, leads to three modified Smyshlyaev formulae, which partially solve the far-field problem of scattering of an incident plane wave by a quarter-plane in the Dirichlet case. In this paper, we present similar formulae in the Neumann case, and describe a numerical method allowing a fast computation of the diffraction coefficient using Shanin's third modified Smyshlyaev formula. The method requires knowledge of the eigenvalues of the Laplace-Beltrami operator on the unit sphere with a cut, and we also describe a way of computing these eigenvalues. Numerical results are given for different directions of incident plane wave in the Dirichlet and the Neumann cases, emphasising the superiority of the third modified Smyshlyaev formula over the other two. © 2011 Elsevier B.V.

Adjoint algorithms for the Navier-Stokes equations in the low Mach number limit

This paper describes a derivation of the adjoint low Mach number equations and their implementation and validation within a global mode solver. The advantage of using the low Mach number equations and their adjoints is that they are appropriate for flows with variable density, such as flames, but do not require resolution of acoustic waves. Two versions of the adjoint are implemented and assessed: a discrete-adjoint and a continuous-adjoint. The most unstable global mode calculated with the discrete-adjoint has exactly the same eigenvalue as the corresponding direct global mode but contains numerical artifacts near the inlet. The most unstable global mode calculated with the continuous-adjoint has no numerical artifacts but a slightly different eigenvalue. The eigenvalues converge, however, as the timestep reduces. Apart from the numerical artifacts, the mode shapes are very similar, which supports the expectation that they are otherwise equivalent. The continuous-adjoint requires less resolution and usually converges more quickly than the discrete-adjoint but is more challenging to implement. Finally, the direct and adjoint global modes are combined in order to calculate the wavemaker region of a low density jet. © 2011 Elsevier Inc.

Oscillatory sensitivity patterns for global modes in wakes

Globally unstable wakes with co-flow at intermediate Reynolds numbers are studied, to quantify important spatial regions for the development and control of the global instability. One region of high structural sensitivity is found close to the inlet for all wakes, in agreement with previous findings for cylinder wakes. A second, elongated region of high structural sensitivity is seen downstream of the first one for unconfined wakes at Re = 400. When base flow modifications are considered, a spatially oscillating sensitivity pattern is found inside the downstream high structural sensitivity region. This implies that the same change in the base flow can either destabilize or stabilize the flow, depending on the exact position where it is applied. It is shown that the sensitivity pattern remains unchanged for different choices of streamwise boundary conditions and numerical resolution. Actual base flow modifications are applied in selected configurations, and the linear global modes recomputed. It is confirmed that the linear global eigenvalues move according to the predicted sensitivity pattern for small amplitude base flow modifications, for which the theory applies. We also look at the implications of a small control cylinder on the flow. Only the upstream high sensitivity region proves to be robust in terms of control, but one should be careful not to disturb the flow in the downstream high sensitivity region, in order to achieve control. The findings can have direct implications on the numerical resolution requirements for wakes at higher Reynolds numbers. Furthermore, they provide one more possible explanation to why confined wakes have a more narrow frequency spectrum than unconfined wakes.