No description available.

This thesis explores finite-size effects on the spin-wave excitations of one-dimensional ferromagnetic and antiferromagnetic systems. Specifically, it presents a theoretical study of the scattering function, the physical observable in inelastic neutron and photon scattering experiments, under the influence of extra magnetic anisotropy energy localized at the system’s boundaries. The method for calculating spin wave scattering functions in bulk is adapted to the finite system case, enabling explicit numerical calculations with edge effects. Our results show a significant broadening of the scattering peaks of low energy spin waves in ferromagnetic and antiferromagnetic systems. We show that broadening is due to the emergence of spin excitations localized at the edge of the system, the so-called edge modes. / Graduate

Quantum systems with finite Hilbert space are considered. Position and mo- mentum states and their relation through a Fourier transform, displacement in the position-momentum phase-space, and symplectic transformations are introduced and their properties are studied. Symplectic Sp(2l;Zp) trans- formations in l-partite finite system are explicit constructed. The general method is applied to bi-partite and tri-partite systems. The effect of these transformations on the correlations is discussed. Entanglement calculations between the subsystems in a bi-partite system and a tri-partite system are presented. The effect of measurements is also studied.

Quantum systems with finite Hilbert space are considered. Position and mo- mentum states and their relation through a Fourier transform, displacement in the position-momentum phase-space, and symplectic transformations are introduced and their properties are studied. Symplectic Sp(2l;Zp) trans- formations in l-partite finite system are explicit constructed. The general method is applied to bi-partite and tri-partite systems. The effect of these transformations on the correlations is discussed. Entanglement calculations between the subsystems in a bi-partite system and a tri-partite system are presented. The effect of measurements is also studied.

Orientador: Marcus Aloizio Martinez de Aguiar / Tese (doutorado) - Universidade Estadual de Campinas, Instituto de Física Gleb Wataghin / Made available in DSpace on 2018-08-18T21:59:38Z (GMT). No. of bitstreams: 1 Marchiori_MarceloAmorim_D.pdf: 14108629 bytes, checksum: e8989db76188a0a28d89f5a05d230eea (MD5) Previous issue date: 2011 / Resumo: Estudamos o efeito do acoplamento de um oscilador harmônico a um ambiente externo modelado por N osciladores não-lineares de dois graus de liberdade, cujo regime dinâmico varia, do regular ao caótico, de acordo com um parâmetro de controle. O acoplamento entre o oscilador e o ambiente é bilinear nas coordenadas de cada subsistema e reescala de acordo com o tamanho do ambiente. O foco está centrado nas condições, sobre o número de graus de liberdade e o regime dinâmico dos osciladores não-lineares, para que ocorra a dissipação de energia e termalização do sistema. O trabalho foi desenvolvido num contexto clássico e baseado em um única realização dinâmica, opondo-se à média de ensemble sobre várias realizações. O principal resultado desta tese, é que um ambiente caótico finito, composto por um número razoavelmente pequeno de graus de liberdade, pode simular a ação de um reservatório térmico infinito, dissipando a energia do oscilador a uma taxa exponencial e conduzindo-o à termalização com uma distribuição de Boltzmann para uma temperatura muito bem definida. Baseados na Teoria de Resposta Linear, desenvolvemos um modelo analítico simples que justifica a reescala do acoplamento e reproduz as simulações numéricas quando o ambiente está no regime caótico / Abstract: We study the coupling of a harmonic oscillator (HO) to an external environment modeled by N two-degrees-of-freedom nonlinear oscillators, ranging from integrable to chaotic according to a control parameter. The coupling between the HO and the environment is bilinear in the coordinates and scales with the environment size. We study the conditions for energy dissipation and thermalization as a function of N and of the dynamical regime of the nonlinear oscillators. The study is classical and based on a single realization of the dynamics, as opposed to ensemble averages over many realizations. The main result of this thesis is that the chaotic finite environment, composed by a fairly small number of degrees of freedom, can simulate the action of a infinite thermal reservoir, promoting the dissipation at an exponential rate and leading to the thermalization in a Boltzmann distribution of energies for a welldefined temperature. We develop a simple analytical treatment, based on the linear response theory, that justifies the coupling scaling and reproduces the numerical simulations when the environment is in the chaotic regime / Doutorado / Física Geral / Doutor em Ciências

Untersuchungen zum statistischen Verhalten von Polymerketten auf anziehenden Oberflächen stellen ein spannendes Forschungsgebiet dar aufgrund des Wechselspiels zwischen dem Entropiegewinn bei Ablösung von der einschränkenden Oberfläche und dem Energiegewinn bei der Bildung von Oberflächenkontakten. Für gute und Theta-Lösungen und lange Ketten ist dieses Gebiet recht alt und gut verstanden, doch gibt es immer noch eine Reihe von offenen Fragen, insbesondere zu endlich langen Polymeren, die gerade im Zeitalter zunehmender Miniaturisierung und experimenteller Auflösung Klärung bedürfen, aber nicht zuletzt auch von prinzipiellem Interesse sind. Die vorliegende Arbeit beschäftigt sich mit dem Gleichgewichtsverhalten einer endlich langen Polymerkette in Lösung in der Nähe einer anziehenden Oberfläche. Die Anziehungsstärke wird dabei systematisch variiert und der Einfluss auf die Konformation des Homopolymers studiert. Dies geschieht im kanonischen und im mikrokanonischen Ensemble, die im betrachteten endlichen System nicht identisch sind. Da die Lösungsmittelstärke des selbstwechselwirkenden Polymers durch die Temperatur variiert werden kann, gelang so eine systematische Studie einer Reihe von Konformationsübergängen. Ob das Polymer an einem Ende irreversibel mit der Oberfläche verbunden ist oder sich zu einem gewissen Grad von ihr entfernen kann, spielt für insbesondere den Adsorptionsübergang eine Rolle, die untersucht wird. Anschließend wurde der Einfluss nicht homogener Oberflächenanziehung in Form von attraktiven Streifenpotentialen auf der Oberfläche auf die zuvor beschriebenen Konformationsübergänge studiert. Die Natur der so forcierten Mustererkennung konnte unter anderem abhängig von Streifenbreite und -stärke detailliert beleuchtet und mit dem Verhalten an homogenen Oberflächen in Bezug gesetzt werden. Sämtliche Daten wurden mit Monte-Carlo-Computersimulationen in generalisierten Ensemblen und einem Polymermodell, das atomare Details vernachlässigt, gewonnen.

The recent availability of X-ray Free Electron Lasers (XFELs) has opened a completely new and unexplored regime for the study of light-matter interactions. The extremely bright intensities delivered by XFELs can couple many photons into the target, turning well known interactions such as photoionization and scattering into new, non-linear, complex many-body phenomena. This thesis reports theoretical investigations aiming to improve the understanding of the fundamental processes and dynamics triggered by intense X-ray pulses, with a special focus in finite systems such as molecules and clusters. Sequential multiple photoionization in atomic clusters was investigated, where previous observations were extended for higher charge states where direct photoionization is frustrated. Through a rate equation study and subsequent molecular dynamics simulations, it was found that frustrated ionization is partially responsible for the low-energy peak observed in the electron energy spectrum. The influence of plasma evaporation over the formation of the sequential low-energy peak was also investigated, identifying the effects of the system size and photon energy. Multiple channel ionization was also investigated for the case of fullerenes. This is done through a series of studies, starting from a simplified rate equation scheme, and culminating with full molecular dynamics simulations. From these results, a good insight was obtained over the origin, physical meaning, and relevant parameters that give rise to the complicated features observed in the electronic spectra. The mechanisms responsible of all these features are expected to be present in other systems, making these results quite general. Diffractive imaging of biomolecules was studied in a final step, with a particular focus on the influence of intramolecular charge transfer mechanisms. To this end a conformer of T4 Lysozyme was used, a representative enzyme with well known structure. Charge migration is found to allow for additional processes such as proton ejection, a mechanism which enables an efficient release of energy from the system. This mechanism considerably suppresses structural damage for heavy ions, improving the quality of the measured diffraction patterns.

Untersuchungen zum statistischen Verhalten von Polymerketten auf anziehenden Oberflächen stellen ein spannendes Forschungsgebiet dar aufgrund des Wechselspiels zwischen dem Entropiegewinn bei Ablösung von der einschränkenden Oberfläche und dem Energiegewinn bei der Bildung von Oberflächenkontakten. Für gute und Theta-Lösungen und lange Ketten ist dieses Gebiet recht alt und gut verstanden, doch gibt es immer noch eine Reihe von offenen Fragen, insbesondere zu endlich langen Polymeren, die gerade im Zeitalter zunehmender Miniaturisierung und experimenteller Auflösung Klärung bedürfen, aber nicht zuletzt auch von prinzipiellem Interesse sind. Die vorliegende Arbeit beschäftigt sich mit dem Gleichgewichtsverhalten einer endlich langen Polymerkette in Lösung in der Nähe einer anziehenden Oberfläche. Die Anziehungsstärke wird dabei systematisch variiert und der Einfluss auf die Konformation des Homopolymers studiert. Dies geschieht im kanonischen und im mikrokanonischen Ensemble, die im betrachteten endlichen System nicht identisch sind. Da die Lösungsmittelstärke des selbstwechselwirkenden Polymers durch die Temperatur variiert werden kann, gelang so eine systematische Studie einer Reihe von Konformationsübergängen. Ob das Polymer an einem Ende irreversibel mit der Oberfläche verbunden ist oder sich zu einem gewissen Grad von ihr entfernen kann, spielt für insbesondere den Adsorptionsübergang eine Rolle, die untersucht wird. Anschließend wurde der Einfluss nicht homogener Oberflächenanziehung in Form von attraktiven Streifenpotentialen auf der Oberfläche auf die zuvor beschriebenen Konformationsübergänge studiert. Die Natur der so forcierten Mustererkennung konnte unter anderem abhängig von Streifenbreite und -stärke detailliert beleuchtet und mit dem Verhalten an homogenen Oberflächen in Bezug gesetzt werden. Sämtliche Daten wurden mit Monte-Carlo-Computersimulationen in generalisierten Ensemblen und einem Polymermodell, das atomare Details vernachlässigt, gewonnen.

Genau wie Borges’ Bibliothekar, der in den Meilen sinnloser Kakophonien, sprachlichen Kauderwelschs, zusammenhanglosen Zeugs von aus 25 orthografischen Symbolen zufällig zusammengestellten Kombinationen in den physisch normierten Büchern einer zyklisch und periodisch gedachten Bibliothek nach Sinn sucht, bewegt sich ein Musiker beim Komponieren auch in einem endlichen System von Kombinationsmöglichkeiten musikalischer Zeichen. Jede Menge an Tönen, sei sie durch die Schranken des Tonraums von Γ–ee oder die Hörgrenzen des Rezipienten definiert, ist endlich, wodurch die Anzahl der einzelnen Kombinationsmöglichkeiten dieser Klänge an sich – und durch einen zugrundeliegenden Regelkanon verschärft – beschränkt ist. Was negativ als Einschränkung gedeutet werden könnte, wurde als Chance zur vollständigen Darstellung kompositorischer Handlungsoptionen in Kompositionslehren genutzt. Auf der Grundlage des endlichen Systems an Kombinationsmöglichkeiten wurden Modelle entwickelt, die einen im Sinne des zugrundeliegenden Regelkanons richtigen Satz garantieren. Im Hinblick auf die Vermittlung endlicher Kombinationsmöglichkeiten scheint dabei die Evolution von der Idee einer ›Tavola del Contrapunto‹ über die Lehre von Intervallklassen über bestimmten Solmisationsstufen im Bass zur Oktavregel nur folgerichtig und die Entwicklung einer Generalbass-Maschine bzw. die Aussage, dass eine Vielzahl von Kompositionen, die an verschiedenen Orten Europas von unterschiedlichen Personen komponiert wurden, sich in Hinblick auf die ›Modulation‹ genau glichen, nur konsequent. / Similar to Borges’ librarian, who searches for meaning in the miles of meaningless cacophonies, linguistic gibberish and incoherent stuff that consists of 25 randomly combined orthographic symbols within the physically normed books of a library thought to be cyclic and periodic, a musician also moves inside a finite system of possible combinations of musical characters during the act of composing. Every quantity of tones – no matter if defined by the barriers of tonal space from Γ to ee or by the recipient’s auditory threshold – is finite. Hence, the amount of individual possible combinations of these tones – additionally tightened by an underlying canon of rules – is also limited. What could be negatively interpreted as a limitation was rather understood as a chance for an exposition of all possible compositional actions within contemporary treatises. Ultimately, models were developed that were built upon this concept of a finite system of possible combinations and ensured a correct composition in terms of an underlying canon of rules. Regarding the finite possibilities of combinations, the evolution starting with the idea of a »Tavola del Contrapunto« via the doctrine of classes of intervals above particular steps of solmization to the rule of the octave seems to be logical. The development of a »thorough-bass-machine« or the statement that a multitude of compositions, composed in different places in Europe by different people, resemble each other exactly with regard to their »modulation« is only consequent.

The recent availability of X-ray Free Electron Lasers (XFELs) has opened a completely new and unexplored regime for the study of light-matter interactions. The extremely bright intensities delivered by XFELs can couple many photons into the target, turning well known interactions such as photoionization and scattering into new, non-linear, complex many-body phenomena. This thesis reports theoretical investigations aiming to improve the understanding of the fundamental processes and dynamics triggered by intense X-ray pulses, with a special focus in finite systems such as molecules and clusters. Sequential multiple photoionization in atomic clusters was investigated, where previous observations were extended for higher charge states where direct photoionization is frustrated. Through a rate equation study and subsequent molecular dynamics simulations, it was found that frustrated ionization is partially responsible for the low-energy peak observed in the electron energy spectrum. The influence of plasma evaporation over the formation of the sequential low-energy peak was also investigated, identifying the effects of the system size and photon energy. Multiple channel ionization was also investigated for the case of fullerenes. This is done through a series of studies, starting from a simplified rate equation scheme, and culminating with full molecular dynamics simulations. From these results, a good insight was obtained over the origin, physical meaning, and relevant parameters that give rise to the complicated features observed in the electronic spectra. The mechanisms responsible of all these features are expected to be present in other systems, making these results quite general. Diffractive imaging of biomolecules was studied in a final step, with a particular focus on the influence of intramolecular charge transfer mechanisms. To this end a conformer of T4 Lysozyme was used, a representative enzyme with well known structure. Charge migration is found to allow for additional processes such as proton ejection, a mechanism which enables an efficient release of energy from the system. This mechanism considerably suppresses structural damage for heavy ions, improving the quality of the measured diffraction patterns.