The study of supercooled liquids and glasses remains one of the most divisive and divided fields in modern physics. Despite a vast amount of effort and research time invested in this topic, the answers to many central questions remain disputed and incomplete. However, the link between the behaviour of supercooled liquids and their energy landscapes is well established and widely accepted. Understanding this link would be a key step towards resolving many of the mysteries and controversies surrounding the glass transition. Therefore the study of glassy energy landscapes is an important area of research. In this thesis, I report some of the most detailed computational studies of glassy potential energy landscapes ever performed. Using geometry optimisation techniques, I have sampled the local minima and saddle points of the landscapes for several supercooled liquids to analyse their dynamics and thermodynamics. Some of my analysis follows previous work on the binary Lennard-Jones fluid (BLJ), a model atomic liquid. BLJ is a fragile glass former, meaning that its transport coefficients have super-Arrhenius temperature dependence, rather than the more usual Arrhenius behaviour exhibited by strong liquids. The difference in behaviour between these two classes of liquid has previously been attributed to differing degrees of structure in the relevant energy landscapes. I have studied models for both fragile and strong glass formers: the molecular liquid ortho-terphenyl (OTP) and viscous silica (SiO$_{2}$) respectively. My results for OTP agree closely with trends observed for BLJ, suggesting that the same diffusion mechanism is applicable to fragile molecular liquids as well as to atomic. However, the dynamics and energy landscape of OTP are made complicated by the molecular orientational degrees of freedom, making the analysis more challenging for this system. Dynamics of BLJ, OTP and silica are all dominated by cage-breaking events: structural rearrangements in which atoms change their nearest neighbours. I propose a robust and general method to identify cage breaks for small rigid molecules, and compare some properties of cage breaks between strong and fragile systems. The energy landscapes of BLJ and OTP both display hierarchical ordering of potential energy minima into metabasins. These metabasins can be detected by the cage-breaking method. It has previously been suggested that metabasins are responsible for super-Arrhenius behaviour, and are absent from the landscapes of strong liquids such as SiO2. My results indicate that metabasins are present on the silica landscape, but that they each contain fewer minima than metabasins in BLJ or OTP. Metabasins are associated with anticorrelated particle motion, mediated by reversed transitions between minima of the potential energy landscape. I show that accounting for time-correlation of particle displacement vectors is essential to describe super-Arrhenius behaviour in BLJ and OTP, but also required to reproduce strong behaviour in silica. I hypothesise that the difference between strong and fragile liquids arises from a longer correlation timescale in the latter case, and I suggest a number of ways in which this proposition could be tested. I have investigated the effect on the landscape of freezing the positions of some particles in a BLJ fluid. This “pinning” procedure induces a dynamical crossover that has been described as an equilibrium “pinning transition”, related to the hypothetical ideal glass transition. I show that the pinning transition is related to (and probably caused by) a dramatic change in the potential energy landscape. Pinning a large fraction of the particles in a supercooled liquid causes its energy landscape to acquire global structure and hence structure-seeking behaviour, very different from the landscape of a typical supercooled liquid. I provide a detailed description of this change in structure, and investigate the mechanism underlying it. I introduce a new algorithm for identifying hierarchical organisation of a landsape, which uses concepts related to the pinning transition but is applicable to unpinned liquids as well. This definition is complementary to metabasins, but the two methods often identify the same higher-order structures. The new “packings” algorithm offers a route to test thermodynamic theories of the glass transition in the context of the potential energy landscape. Over the course of this thesis, I discuss several different terms and methods to identify higher-order structures in the landscapes of model glass formers, and investigate how this organisation varies between different systems. Although little variation is immediately apparent between most glassy landscapes, deeper analysis reveals a surprising diversity, which has important implications for dynamical behaviour in the vicinity of the glass transition.

The recent development of a framework called non-affine lattice dynamics made it possible to calculate the elastic moduli of disordered systems directly from their microscopic structure and potential energy landscape at zero temperature. In this thesis different types of disordered systems were studied using this framework. By comparing the shear modulus and vibrational properties of nearest neighbour spring networks based on depleted lattices we were able to show that the dominating quantity of the system’s non-affine reorganisation during shear deformation is the affine force field. Furthermore we found that different implementation of disorder lead to the same behaviour at the isostatic point. Later we studied the effect of long range interaction in such depleted lattices with regard to spatial correlation local elasticity. We found that the implementation of long springs with decaying spring constant reproduced the spatial correlation observed in simulations of Lennard-Jones glasses. Finally we looked at simple freely rotating polymer model chains by extending the framework to angular forces and studied the dependence of the shear modulus and the vibrational density of states (VDOS) and length and bending stiffness of the chains. We found that the effect of chain length on the shear modulus and the vibrational density of states diminishes as it depends on the number of backbone bonds in the system. This number increases fast for short chains as many new backbone bonds are introduced but slows down significantly when the chain length reaches 50 monomers per chain. For the dependence on the bending stiffness we found a rich phenomenology that can be understood by looking at specific motions of the monomers relative the the chain geometry. We were able to trace back the different regimes of the VDOS to the simple model of the triatomic molecule. We also explored the limits of non-affine lattice dynamics when describing systems at temperatures T > 0 and gave an approximate solution for the shear modulus in this case.

No description available.

MORAIS, Pablo Abreu de. Correlações e interações de longo alcance em meios desordenados: linhas costeiras e transição de Anderson. 2012. 117 f. Tese (Doutorado em Física) - Programa de Pós-Graduação em Física, Departamento de Física, Centro de Ciências, Universidade Federal do Ceará, Fortaleza, 2012. / Submitted by Edvander Pires (edvanderpires@gmail.com) on 2015-05-19T18:48:02Z No. of bitstreams: 1 2012_tese_pamorais.pdf: 35280964 bytes, checksum: f36822e135c7b0c6f6a09cfca085d2e4 (MD5) / Approved for entry into archive by Edvander Pires(edvanderpires@gmail.com) on 2015-05-22T20:05:29Z (GMT) No. of bitstreams: 1 2012_tese_pamorais.pdf: 35280964 bytes, checksum: f36822e135c7b0c6f6a09cfca085d2e4 (MD5) / Made available in DSpace on 2015-05-22T20:05:29Z (GMT). No. of bitstreams: 1 2012_tese_pamorais.pdf: 35280964 bytes, checksum: f36822e135c7b0c6f6a09cfca085d2e4 (MD5) Previous issue date: 2012 / Many physical phenomena have strong dependence on the disorder of the medium in which they occur. The {it Anderson} theory localization, for example, states that the introduction of disorder in electronic systems can promote the metal-insulator transition, also known as {it Anderson} transition. However, for low dimensional systems, according to the same theory, any finite degree of uncorrelated disorder is able to promote the exponential localization of all electronic functions. The general {it Anderson} theory localization is violated when long-range correlations and long-range interactions are used. In this scenario, the metal-insulator transition also occurs for low dimensional systems. In network problems, the long-range connections are responsible for the short average distance between individuals belonging to the same social network. This phenomenon is popularly known as six degrees of separation. Furthermore, {it Kleinberg} showed that the introduction of a power-law distribution of long-range links in a network produces a minimum in the transmission time information from a source site to a target site network . In this thesis, we investigate how the long-range disorder changes the universality class of two mathematical models that represent the following physical problems: the erosion process in correlated landscapes and the delocalization-localization transition of the normal modes of a harmonic chain with long range connections restricted by a cost function. In the first model, we show that long-range spatial correlations in the geological properties of the coast, in the critical regime of our model, generates a spectrum of fractals shorelines whose fractal dimensions vary between {it D} = 1.33 and 1.00 when we vary the {it Hurst} exponent in the range $0< H <1$. Furthermore, when we use uncorrelated surfaces, the shoreline, for very intense sea erosion, are self-affine and belong to the same universality class of the interfaces described by the equation of {it Kardar-Parisi-Zhang} ({it KPZ}). In the second model, we show that long-range links in a chain harmonic inserted with a probability with decreasing size of the bond, $p sim r^{-alpha}$, restricted by a cost function proportional to chain length, promotes a delocalization-localization transition of the normal modes for the exponent $ alpha simeq 1.25$. / Muitos fenômenos físicos têm forte dependência da desordem do meio no qual ocorrem. A teoria de localização de Anderson, por exemplo, estabelece que a introdução de desordem em sistemas eletrônicos pode promover a transição metal-isolante, também conhecida como transição de Anderson. Contudo, para sistemas de baixa dimensionalidade, segundo essa mesma teoria, qualquer grau finito de desordem pode promover a localização exponencial de todas as funções eletrônicas. No entanto, foi mostrado que a teoria geral de localização de Anderson é violada quando correlações e interações de longo alcance são utilizadas. Nesse cenário, a transição metal-isolante ocorre também para sistemas de baixa dimensionalidade. Nos problemas relacionados com redes, as ligações de longo alcance são responsáveis pela pequena distância média entre indivíduos pertencentes à mesma rede social. Esse fenômeno é popularmente conhecido como os seis graus de separação. Além disso, Kleinberg mostrou que a introdução de uma distribuição em lei de potência de ligações de longo alcance em uma rede substrato gera um mínimo no tempo de envio de uma informação de um sítio fonte a um sítio alvo da rede. Nesta tese, investigamos como a desordem de longo alcance altera a classe de universalidade de dois modelos matemáticos que representam os seguintes problemas físicos: o processo de erosão na costa de paisagens correlacionadas e a transição deslocalização-localização dos modos normais de vibração de uma cadeia harmônica com ligações de longo alcance restritas por uma função custo. No primeiro modelo, mostramos que correlações espaciais de longo alcance nas propriedades geológicas da costa, no regime crítico do nosso modelo, gera um espectro de linhas costeiras fractais cujas dimensões fractais variam entre D=1.33 e 1.00 quando variamos o expoente de Hurst no intervalo 0< H < 1. Além disso, quando utilizamos superfícies não correlacionadas, as linha costeiras, para erosões marítimas muito intensas, são auto-afins e pertencem a mesma classe de universalidade das interfaces descritas pela equação de Kardar-Parisi-Zhang (KPZ). No segundo modelo, mostramos que ligações de longo alcance inseridas em uma cadeia harmônica com uma probabilidade decaindo com o tamanho da ligação, p ∼ r−α, restritas por uma função custo proporcional ao tamanho da cadeia, promovem uma transição deslocalização localização dos modos normais de vibração para o expoente α ≅ 1.25.

REIS, Saulo Davi Soares e. Navegação em redes espacialmente correlacionadas. 2009. 72 f. Dissertação (Mestrado em Física) - Programa de Pós-Graduação em Física, Departamento de Física, Centro de Ciências, Universidade Federal do Ceará, Fortaleza, 2009. / Submitted by Edvander Pires (edvanderpires@gmail.com) on 2015-06-16T20:25:53Z No. of bitstreams: 1 2009_dis_sdsreis.pdf: 1915908 bytes, checksum: f38f094759742ce9d7cc35ad2d50209c (MD5) / Approved for entry into archive by Edvander Pires(edvanderpires@gmail.com) on 2015-06-18T18:21:10Z (GMT) No. of bitstreams: 1 2009_dis_sdsreis.pdf: 1915908 bytes, checksum: f38f094759742ce9d7cc35ad2d50209c (MD5) / Made available in DSpace on 2015-06-18T18:21:10Z (GMT). No. of bitstreams: 1 2009_dis_sdsreis.pdf: 1915908 bytes, checksum: f38f094759742ce9d7cc35ad2d50209c (MD5) Previous issue date: 2009 / A significant number of real networks have well-defined spatial characteristics. We studied how network with spatially correlated topolgies can influence the processes of navigation through them. For this, we study the behavior of the average shortest-path length to networks defined within Kleinberg’s model [1, 2] to analyze the navigation dictated by rules of global knowledge. The Kleinberg’s model is characterized by allowing long-range connections between two vertices u and v distributed by a power-law probability distribution. For a better understanding of the topological characteristics presented by this family of networks, we applied the epidemic model susceptible-infected-susceptible (SIS) and we found that, we see that the Kleinberg’s model presents the small-world phenomenon only for a certain range of values of the clustering exponent α. We introduced a model of spatially embedded networks, conceptually based on the Kleinberg’s model. This model consist in introduction of a constrain to the distribution of long-range connections. We associate his constrain to a possible cost involved in the process of adding new long-range connections to the network. We studied how this cost constrain affects the navigation through the system, taking as a basis for comparison the work of Kleinberg for navigation with local knowledge, and our results conserning for navigation with global knowledge. / Um número significativo de redes reais apresentam características espaciais bem definidas. Nós estudamos como topologias de redes espacialmente correlacionadas podem influenciar processos de navegação através das mesmas. Para isso estudamos o comportamento do mínimo caminho médio para redes definidas dentro de modelo de Kleinberg para analisar a navegação ditada por regras de conhecimento global. O modelo que Kleinberg caracteriza-se por permitir conexões de longo alcance entre dois vértices u e v distribuídas por uma distribuição de probabilidade em lei de potência. Para um melhor entendimento das características topológicas apresentadas por essa família de redes, nós aplicamos o modelo epidêmico suscetível-infectado-suscetível (SIS), e com isso verificamos que o modelo de Kleinberg apresenta fenômeno de mundo pequeno apenas para uma determinada faixa de valores assumidos pelo expoente de agregação α. Em seguida, introduzimos um modelo de redes espacialmente embutidas, conceitualmente inspirado no modelo de Kleinberg. Este traduz-se na introdução de um vínculo para a distribuição das conexões de longo alcance. Associamos este vínculo a um possível custo envolvido no processo de adição de novas conexões de longo alcance à rede. Estudamos como esse vínculo no custo afeta a navegação na rede, tendo como base de comparação os trabalhos de Kleinberg para a navegação com conhecimento local da topologia, e nossos resultados considerando a navegação com conhecimento global.

Made available in DSpace on 2014-06-11T19:27:15Z (GMT). No. of bitstreams: 0 Previous issue date: 2010-02-22Bitstream added on 2014-06-13T20:08:21Z : No. of bitstreams: 1 debarba_t_me_ift.pdf: 382014 bytes, checksum: 4afa66c6a4a88da9339ed53d43aa49c9 (MD5) / Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) / Quando temos sistemas quânticos sem análogo clássico a descrição de Weyl- Wigner, para o espaço de fase quântico, não pode ser utilizada, pois a mesma não representa graus de liberdade associados a grandezas discretas. Um exemplo desses sistemas são os estados emaranhados bipartites de spin 1/2. Para tal, se faz necessária a descrição de um espaço de fase quântico discreto e de dimensão finita. Nessa descrição é possível se obter a caracterização do emaranhamento, bem como quantificar o grau dessas correlações entre os sub sistemas; além do que, há a possibilidade de calcular a evolução temporal nessa descrição, tanto para o sistema como um todo quanto para o emaranhamento / For quantum systems without classical analog the Weyl-Wigner description associated to quantum phase space can not be used, since it does not represent degrees of freedom associated with discrete quantities. An example of these systems are spin 1/2 bipartite entangled states. For them, it is needed a discrete quantum phase space description which have nite dimension. In this description, it is possible to obtain entanglement characterization, and to quantify the correlation degree between the subsystems; there is also the possibility of calculating the time evolution, in this description, both for the system as a whole as well as for the entanglement

Orientador: Gastão Inácio Krein / Banca: Nelson Augusto Alves / Banca: Fernando Tadeu Caldeira Brandt / Mestre

No description available.

Nous avons déterminé par diffusion de rayons X le potentiel d’interaction entre deux bicouches, une première adsorbée sur un substrat solide et une deuxième flottant à proximité. Nous montrons que les interactions dans ces systèmes fortement hydratés sont deux ordres de grandeur plus faibles que dans les travaux précédents menés sur des phases multilamellaires. Cette caractéristique est attribuée à la répulsion électrostatique due à la faible fraction de lipides ionisés. Nous avons de plus accès aux potentiels de répulsion entropique, et testons les différents modèles théoriques existants.Les effets d’un champ électrique sur les membranes ont également été étudiés. Nous montrons que le champ induit une tension négative et une rigidité positive, et mène à la déstabilisation d’une bicouche supportée sous certaines conditions.Finalement, nous mesurons les propriétés de membranes chargées par diffusion de rayons X, nous permettant d’accéder aux limites de la théorie de Poisson-Boltzmann. / We have determined by grazing incidence X-ray scattering the interaction potential between two lipid bilayers, one adsorbed on a solid surface and the other floating close by. We find that interactions in this highly hydrated system are two orders of magnitude softer than in previously reported work on multilayer stacks. This is attributed to the weak electrostatic repulsion due to the small fraction of ionized lipids in defectless supported bilayers. We also access the entropic repulsion potentials, allowing us to discriminate between the different existing models.The effects of an electric field on the properties of membranes have also been studied. We show that the field induces a negative tension and an increase of the rigidity. We also show that it is possible to destabilize a supported bilayer by an electric field under certain conditions.Finally, we measure the properties of charged membranes using X-ray scattering, giving access to the limits of the Poisson-Boltzmann theory.

FundaÃÃo de Amparo à Pesquisa do Estado do Cearà / CoordenaÃÃo de AperfeiÃoamento de NÃvel Superior / Conselho Nacional de Desenvolvimento CientÃfico e TecnolÃgico / Na natureza todo material se quebra dependendo do valor de tensÃo aplicada. Dependendo do tipo, forma e outras caracterÃsticas do material ou atà mesmo do ponto de tensÃo, podemos produzir {it fraturas} distintas, como um rasgo em uma folha de papel tensionada, um congestionamento na rede de trÃnsito de uma cidade ou solos rachados por climas Ãridos. Tais fraturas se relacionam economicamente com a extraÃÃo de petrÃleo de reservatÃrios subterrÃneos, com a extraÃÃo de calor e vapor de reservatÃrios geotÃrmicos e atà mesmo com a preservaÃÃo dos lenÃÃis freÃticos. Fenomenologicamente, podemos imaginar que processos de fraturas sÃo aqueles que dividem o sistema em duas ou mais partes, destruindo sua conectividade global. Nesse contexto, construÃmos dois modelos computacionais para estudar, caracterizar e elucidar o comportamento de fenÃmenos naturais semelhantes aos processos de fraturas. No primeiro modelo, exploramos conceitos de percolaÃÃo invasiva aplicados à descriÃÃo da geometria irregular das cumeeiras de montanhas que dividem bacias hidrogrÃficas. Mostramos de forma robusta o carÃcter auto-similar das linhas de divisores de Ãguas, com expoente fractal $D=1.21pm0.001$ para paisagens artificiais nÃo-correlacionadas e, $D=1.10pm0.01$ e $D=1.11pm0.01$ para paisagens correlacionadas reais dos Alpes SuÃÃos e das Montanhas do Himalaia, respectivamente. No segundo modelo, utilizamos caminhos Ãtimos que sÃo sequencialmente interrompidos, levando ao colapso do sistema, produzindo uma fratura percolante. No caso bidimensional, consideramos paisagens artificiais nÃo-correlacionadas com desordem fraca e forte. Em ambos os regimes obtivemos o mesmo expoente fractal para o esqueleto da fratura, $D=1.22pm0.01$. Para paisagens artificiais correlacionadas, encontramos que a dimensÃo fractal do esqueleto da fratura decresce com o aumento do expoente de {it Hurst}. No caso tridimensional, consideramos apenas paisagens nÃo-correlacionadas artificiais com desordem forte. Nesse caso, obtivemos uma superfÃcie percolante com dimensÃo fractal $D=2.47pm0.05$ que fratura o sistema em duas partes. / In the nature all material breaks down depending on the value of stress applied. Depending of kind, shape and other characteristics of the material or even the stress point, we can produce distinct {it fractures}, like a tear on stressed sheet of paper, a congestion in the network traffic of a city or cracked soils by arid climates. Such fractures are economically related with the extraction of oil from the underground reservoirs, with the extraction of heat and steam from geothermal reservoirs and even the preservation of the groundwater. Phenomenologically, we can imagine that fracture processes are the ones that divides the system in two or more parts, destroying its global connectivity. In this context, we built two computer models to study, characterize and elucidate the behavior of natural phenomena similar to fracture processes. In the first model, we explored concepts of invasion percolation applied to description of the irregular geometry of the ridge of mountains that divides hydrographic basins. We shown robustly the self-similar nature of the watershed lines, with fractal exponent $D=1.21pm0.001$ for artificial uncorrelated landscapes and, $D=1.10pm0.01$ and $D=1.11pm0.01$, for real correlated landscapes of the Swiss Alps and the Himalaya Mountains, respectively. In the second model, we used optimal paths that are cracked sequentialy providing the collapse of the system, producing a percolating fracture. In the two-dimensional case, we considered artificial uncorrelated landscapes in the weak and strong disorder. In both regimes, we obtained the same fractal exponent for the backbone fracture, $D=1.22pm0.01$. For artificial correlated landscapes, we found that the fractal dimension of the backbone decreases with increasing of the {it Hurst} exponent. In the three-dimensional case, we considered only artificial uncorrelated landscapes with strong disorder. In this case, we obtained a percolating surface with fractal dimension $D=2.47pm0.05$ that cracks the system in two parts.