Cette thèse est consacrée à l'étude théorique des propriétés de transportd'un nanodispositif comme par exemple une boîte quantique. A faible dimensionnalité,les propriétés de transport sont fortement liées à la densité d'étatsélectroniques du système, il est donc important d'utiliser une approche capablede calculer cette dernière correctement notamment en tenant comptedu confinement électronique.En utilisant le modèle d'Anderson et l'approximation de non croisementafin de calculer la densité d'états, on a pu observer et caractériser les transfertsde poids spectral pour des orbitales simplement, doublement ou triplementdégénérées. Ces transferts de poids spectral sont typiques des systèmescorrélés, mais lorsqu'une différence de potentiel est appliquée, on a pu remarquerque ces transferts se faisaient en deux temps.Dans un second temps, on a analysé les signatures du couplage de Hundincluant le terme de saut de paires dans les diagrammes de stabilité. Ces deuxtermes, provenant de l'interaction Coulombienne, modifient sensiblement lastructure des diamants de Coulomb et doivent donc être considérés lorsqu'ondéduit les paramètres microscopiques à partir du diagramme de stabilitéexpérimental.Enfin, on s'est placé dans le régime de générateur thermoélectrique, et ona utilisé le pic de Kondo comme canal de transport. Cependant l'optimisationà la fois du rendement et de la puissance en utilisant les bandes de Hubbardcomme canaux de transport est impossible. Or les particularités et les grandeurscaractérisant le pic de Kondo permettent d'une part de s'affranchirpartiellement de ce compromis mais cela permet également de générer uneplus grande puissance. / This thesis is devoted to the theoretical study of a nanodevice transportproperties, such as a quantum dot. At low dimensionality, transport propertiesare strongly related to the local density of state, it is important to use anapproach able to compute the latter properly especially tanking into accountthe electronic containment.Using the Anderson model and the non-crossing approximation to computedensity of states, we observed and characterize spectral weight transfersfor simply, doubly and triply degenerated orbitals. These spectral weighttransfers are typical of correlated systems, but when potential bias is applied,we note that these transfers occur in two stages.In a second step, we analyze Hund coupling footprint including pair hoppingin stability diagrams. These two terms, from the Coulomb interaction,substantially alter the Coulomb diamonds structure and must be considerwhen microscopic parameters are derived from experimental stability diagrams.Finally, we placed in the thermoelectric generator regime, and we usedKondo peak as transport channel. However, optimization of both efficiencyand power output using Hubbard bands as transport channel is impossible.But the features and scales characterizing Kondo peak serve on the one handto overcome this compromise and on the other hand to generate a greaterpower output.

This study is comprised of two separate parts: (1) modeling thermochemical nonequilibrium processes, and (2) flow field simulations of spark-induced plasma. In the first part, the methodology and literature for modeling thermochemical nonequilibrium processes in partially ionized air is presented and implemented in a zero-dimensional solver, termed as NEQZD. The solver was verified for a purely reacting flow case as well as two thermochemical nonequilibrium flow cases. A three-temperature electron-electronic model for thermochemical nonequilibrium partially ionizing air mixture was implemented and demonstrated the ability to capture additional physics compared to the legacy two-temperature model through the inclusion of electronic energy nonequilibrium. In the second part of this work, full scale axisymmetric simulations of the flow field produced by the abrupt heat release of spark-induced plasma were presented and analyzed for two electrode configurations. The heat release was modeled based on data from experiments and assumed that all electrical power supplied to the electrodes is converted to thermal energy. It was found that steeper electrode walls lead to a greater region of hot gas, a stronger shock front, and slightly larger vortices.

No description available.

Probing nonequilibrium dynamics in a trapped, inhomogeneous atomic quantum gas can be a challenging task because coexisting mass transport and spreading of quantum correlations often make the problem intractable. By removing density inhomogeneity in an atomic quantum gas and employing local control of chemical potential as well as interaction parameters, it is possible to perform quasi-particle control, initiate and probe collective quantum dynamics without or with a controlled mass flow. We report our experimental results toward quasi-particle control and nonequilibrium dynamics in a homogeneous two-dimensional quantum gas.

Nous étudions les propriétés des états stationnaires et de dynamiques hors-équilibre, d’un point de vue théorique et numérique. Ces dynamiques sont obtenues en perturbant la dynamique d’équilibre par forçage mécanique et/ou thermique. Dans l’approche théorique, le système considéré évolue selon une dynamique de Langevin à laquelle on ajoute une force extérieure. Nous étudions la convergence de la loi de la dynamique vers la mesure stationnaire, en donnant des estimations quantitatives du taux, dans les régimes Hamiltonien et sur amorties. Dans l’approche numérique, nous considérons une chaîne de rotateurs soumise aux deux forçages et une chaîne d’oscillateurs de Toda soumise à un forçage thermique et à une perturbation stochastique. Nous étudions les caractéristiques de l’état stationnaire et les propriétés de transport. Dans le cas de la chaîne de rotateurs nous observons en particulier que le courant d’énergie moyen est dans certains cas accru par un gradient de température opposé. / We study the properties of stationary states associated with nonequilibrium dynamics from a theoretical and a numerical point of view. These dynamics are obtained by perturbing equilibrium dynamics with mechanical and / or thermal forcings. In the theoretical approach, the system considered evolves according to a Langevin dynamics perturbed by a torque. In this framework, we study the convergence of the law of dynamics to the stationary measure, giving quantitative estimates of the exponential rate, both in the Hamiltonian and `` overdamped '' regimes.By a numerical approach, we consider a chain of rotors subjected to both forcings and a chain of Toda oscillators subject to a thermal forcing and a stochastic perturbation. We study the features of the stationary state and analyze its transport properties. In particular, in the case of the rotor chain, contrary to what is naively expected, we observe that the average energy current is in some cases increased by an opposite temperature gradient.

In unserem täglichen Leben begegnen wir Tropfen oft in physikalischen Systems, beispielsweise als Öltropfen in Salatsoße. Diese Tropfen sind meist chemisch inaktiv. In biologischen Zellen bilden Proteine und RNA zusammen Tropfen. Zellen sind chemisch aktiv, so dass die Tropfenkomponenten neu gebildet, abgebaut und modifiziert werden können. In dieser Doktorarbeit wird das dynamische Verhalten von chemisch aktiven Tropfen mit analytischen und numerischen Methoden untersucht. Um das dynamische Verhalten von solchen aktiven Tropfen zu untersuchen, benutzen wir ein Minimalmodell mit zwei Komponenten, die zwei Phasen bilden und durch chemische Reaktionen ineinander umgewandelt werden. Die chemischen Reaktionen werden durch das Brechen von Detailed Balance aus dem Gleichgewicht gehalten, so dass die Tropfen chemisch aktiv sind. Wir konzentrieren uns auf den Fall, in dem Tropfenmaterial im Tropfen in die äußere Komponente umgewandelt wird, und in der äußeren Phase erzeugt wird. Wir finden ein vielfältiges dynamisches Phasendiagramm mit Regionen, in denen Tropfen schrumpfen und verschwinden, Regionen, in denen Tropfen eine stabile stationäre Größe besitzen, und Regionen, in denen eine Forminstabilität zu komplexer Tropfen-Dynamik führt. In der letzten Region deformieren sich Tropfen typischenweise prolat, verformen sich zu einer Hantel, und teilen sich in zwei Tochtertropfen, die wieder anwachsen. Dies kann zu Zyklen von Wachstum und Teilung von Tropfen führen, bis die Tropfen das gesamte Volumen füllen. Während spherische Tropfen durch die chemischen Reaktionen entgegen ihrer Oberflächenspannung deformiert werden, können Tropfen- Zylinder und Platten durch chemische Reaktionen stabilisiert werden. Generell ist die Dynamik von Tropfen ein hydrodynamisches Problem, da die Oberflächenspannung von deformierten Tropfen hydrodynamische Flüsse erzeugt. Wir finden, dass chemische Reaktionen entgegen die Oberflächenspannung Arbeit verrichten können, so dass die Tropfenteilung auch unter Berücksichtigung hydrodynamischer Flüsse möglich ist. Diese Doktorarbeit zeigt, dass die Kombination von chemische Reaktionen und Phasenseparation unter Nichtgleichgewichtsbedingungen zu neuem dynamischen Verhalten führen kann. Die Ergebnisse zeigen die Relevanz von chemischen Reaktionen zum Verständnis von Phasenseparation in biologischen Systemen auf, und können bei der Umsetzung der diskutierten Phänomene in experimentellen Systemen helfen. Die Tropfenteilung, die in dieser Doktorarbeit diskutiert wird, erinnert an die Teilung von biologischen Zellen. Davon motiviert schlagen wir vor, dass die Teilung von chemisch aktiven Tropfen ein Mechanismus für die Replikation von Tropfen-artigen Protozellen am Ursprung des Lebens gewesen sein könnte.:1. Introduction 2. Theory of multi-component phase-separating systems with chemical reactions 3. Minimal model for chemically active droplets in two formulations 4. Shape instability of spherical droplets with chemical reactions 5. Dynamical behavior of chemically active droplets 6. Shape instability of droplets with various geometries 7. Role of hydrodynamic flows in chemically driven droplet division 8. Chemically active droplets as a model for protocells at the origin of life 9. Conclusion Appendices / In our everyday environment, we regularly encounter liquid-liquid phase separation in physical systems such as oil droplets in vinegar. These droplets tend to be chemically inert. In biological cells, protein and RNA may together form liquid droplets. Cells are chemically active, so that droplet components can be created, degraded and modified. In this thesis we study the influence of nonequilibrium chemical reactions on the shape dynamics of a droplet theoretically, using analytical and numerical methods. To discuss the dynamical behavior that results from combining phase separation and chemical reactions in sustained nonequilibrium conditions, we introduce a minimal model with only two components that separate into distinct phases. These two components are converted into each other by chemical reactions. The reactions are kept out of equilibrium by breaking of detailed balance, so that the droplet becomes active. We concentrate on the case where the reaction inside the droplet degrades droplet material into the outer component, and where the reaction outside creates new droplet material. We find that chemically active droplets have a rich dynamic phase space, with regions where droplets shrink and vanish, regions where droplets have a stable stationary size, and regions where the flux-driven instability leads to complex dynamic behavior of droplets. In the latter, droplets typically elongate into a dumbbell shape and then split into two symmetrical daughter droplets. These droplets then grow until they have the same size as the initial droplet. This can lead to cycles of growth and division, so that an initial droplet divides until droplets fill the simulation volume. We analyze the stationary spherical state of the droplet, which is created by a balance of the fluxes driven by the chemical reactions. We find that stationary droplets may have a shape instability, which is driven by the continuous fluxes across the droplet interface and which may trigger the division. We also find that while reactions may destabilize spherical droplet shapes despite the surface tension of the droplet, they can have stabilizing effects on cylindrical droplets and droplet plates. Generally, the shape dynamics of droplets is a hydrodynamic problem because surface tension in non-spherical droplets drives hydrodynamic flows that redistribute material and deform the droplet shape. We therefore study the influence of hydrodynamic flows on the shape changes of chemically active droplets. We find that chemical reactions in active droplets can perform work against surface tension and flows, so that the droplet division is possible even in the presence of hydrodynamic flows. The present thesis highlights how the combination of basic physical behaviors – phase separation and chemical reactions – may create novel dynamic behavior under sustained nonequilibrium conditions. The results demonstrate the importance of considering chemical reactions for understanding the dynamics of droplets in biological systems, as well as proposes a minimalist model for experimentalists that are interested in creating a system of dividing droplets. Finally, the division of chemically active droplets is reminiscent of the division of biological cells, and it motivates us to propose that chemically active droplets could have provided a simple mechanism for the self-replication of droplet-like protocells at the origin of life.:1. Introduction 2. Theory of multi-component phase-separating systems with chemical reactions 3. Minimal model for chemically active droplets in two formulations 4. Shape instability of spherical droplets with chemical reactions 5. Dynamical behavior of chemically active droplets 6. Shape instability of droplets with various geometries 7. Role of hydrodynamic flows in chemically driven droplet division 8. Chemically active droplets as a model for protocells at the origin of life 9. Conclusion Appendices

The discovery of topological phases of quantum matter has brought about a new paradigm in the understanding of rich and exotic phases which fall outside the conventional classification of phases using Landau’s theory of broken symmetries. The thesis addresses various aspects of nonequilibrium and semiclassical dynamics in systems hosting such topological phases. While the study of nonequilibrium closed quantum systems is an exciting field in itself, it has gained a lot of importance in the context topological systems. Much of this has been fuelled by the immense progress in the experimental realisation of such topological systems with ultracold atoms in optical lattices. As measurements of real-time responses are natural in such experiments, they have served as ideal platforms to study the nonequilibrium responses of topological systems. The studies presented in this thesis can be brought under the umbrella of two broad questions, first, how non-equilibrium dynamics can be used to characterize topological phases or locate topological critical points, and second, what new topological phases can be realized out of equilibrium. Generally, non-trivial topology of a system manifests itself via quantised responses at the edges of a system or via appropriate non-local string order parameters which are rather difficult to measure in experiments. Local measurements in the bulk are more conducive to experiments. We address this question by showing that within a non-equilibrium setup obtained via a quantum quench, local bulk observables can show sharp signatures of topological quantum criticality via a non-analyticity in parameter space at the critical point. Although via non-local basis transformations, topological phase transitions can often be mapped onto conventional phase transitions, a remarkable aspect of this result is that within the non-equilibrium setup, the local bulk observables can locate the critical point in the natural basis where the phase transition is topological and not described by a local order parameter. The next question that the thesis explores is how nonequilibrium and semiclassical dynamics, more precisely wavepacket dynamics, can be used to probe topological phases with an emphasis on Chern insulators in two dimensions. Chern insulators are essentially similar to quantum Hall systems except that they show quantised Hall responses in the absence of external magnetic fields due to intrinsically broken time-reversal symmetry. The Hall conductance in these systems is related to an integer-valued topological invariant characterising the energy bands, known as the Chern number, which is the net flux of Berry curvature through the entire two-dimensional Brillouin zone. The Berry curvature modifies the semiclassical equations of motion describing the dynamics of a wavepacket. Hence, the real-time motion of a wavepacket is used to map out the Berry curvature and thence the topology of the band. Complementary to these bulk responses, spatially local quenches in Chern insulators are also shown as probes for the presence or absence of chiral edge modes. The idea of semiclassical equations of motion can be extended to the case of a three-dimensional Weyl semimetal. Weyl semimetals are a new class of gapless topological systems in three dimensions, elementary fermionic excitations of which are described by the Weyl equation. Since in cold atom experiments, magnetic fields are realized synthetically via phases in complex hoppings, exploring the Hofstadter limit is a natural scenario. When the magnetic field penetrating a two-dimensional system becomes so large that the associated magnetic length becomes comparable to the lattice spacing, the energy spectrum of the system is described by fractal known as the Hofstadter butterfly. We introduce the Weyl butterfly, a set of fractals which describes the spectrum of a Weyl semimetal subjected to a magnetic field, and we characterize the fractal set of Weyl nodes in the spectrum using wavepacket dynamics to reveal their chirality and location. Moreover, we show that the chiral anomaly -- a hallmark of the topological Weyl semimetal -- does not remain proportional to the magnetic field at large fields, but rather inherits a fractal structure of linear regimes as a function of external field. Finally, the thesis addresses the question of novel nonequilibrium topological phases of matter. In the context of phase structures of nonequilibrium systems, periodically driven, also known as Floquet systems, has received a lot of attention. Moreover, the role of disorder has been shown to be rather crucial as generically such Floquet systems heat up to featureless infinite temperature states. Also, in the context of topological systems like Chern insulators, disorder is expected to play an interesting role given that it is important in localising the bulk cyclotron orbits in an integer quantum Hall system. With this motivation, the phase diagram of the disordered Chern insulator with a Floquet drive is explored in the thesis. In the model considered there are indeed topological Floquet edge modes which are exclusive to Floquet systems, for instance, the edge modes in gaps of the quasienergy spectrum around ±pi. There are also disorder-induced topological transitions between different Floquet topological phases, due to a mechanism shown to be of levitation-annihilation type.

Dans cette thèse nous étudions des systèmes hamiltoniens de particules en interaction, où chaque particule est faiblement couplée avec son propre thermostat de type Langevin de température positive arbitraire. Les modèles peuvent être vu comme des cristaux plongés dans un milieu continue et interagissants faiblement avec ce dernier.Nous nous intéressons au transport d'énergie dans les systèmes quand les couplages des particules avec leurs thermostats tendent vers zéro simultanément avec les couplages entre eux.Nous examinons deux situations opposées, quand la mesure de Lebesgue des resonances du système de particules découplées est nulle et quand elle est pleine. Dans le premier cas, en utilisant la méthode de moyennisation stochastique, nous démontrons que dans la limite ci-dessus le comportement de l'énergie locale des particules sur des intervalles de temps longs, et dans le régime stationnaire est donné par une équation autonome stochastique, laquelle predit uniquement le transport d'énergie non hamiltonien.Dans le second cas, en utilisant la méthode de moyennisation resonante stochastique, nous prouvons que la dynamique limite de l'énergie locale est contrôlée par une équation efficace stochastique. La dernière prevoit le transport d'energie hamiltonien entre les particules. Cependant, elle n'est pas autonome pour l'énergie locale. En utilisant cette asymptotique, nous montrons que dans la limite ci-dessus le flux d'énergie hamiltonien du système satisfait des relations qui ressemblent à la loi de Fourier et à la formule de Green-Kubo (cependant, elles ne le sont pas).La plupart des résultats et convergences que nous obtenons dans la thèse sont uniformes par rapport au nombre de particules dans les systèmes, qui rend nos résultats pertinents du point de vue de la physique statistique. / In the present thesis we study Hamiltonian systems of particles with weak nearest-neighbour interaction, where each particle is weakly coupled with its own stochastic Langevin-type thermostat of arbitrary positive temperature.The models can be seen as crystals plugged in some medium and weakly interacting with it.We are interested in the energy transport through the systems when the couplings of the particles with the thermostats go to zero simultaneously with their couplings with each other.We investigate two opposite situations, when resonances of the system of uncoupled particles have Lebesgue measure zero and when they are of full Lebesgue measure.In the first case, using the method of stochastic averaging, we prove that under the limit above behaviour of the local energy of particles on long time intervals and in a stationary regime is given by an autonomous stochastic equation, which does not provide any Hamiltonian energy transport.For the second situation, using the method of resonant stochastic averaging, we show that the limiting dynamics of the local energy is governed by a stochastic effective equation. The latter provides Hamiltonian energy transport between the particles, however, is not an autonomous equation for the local energy. Using this asymptotics, we prove that under the limit above the Hamiltonian energy flow in the system satisfies some relations which resemble the Fourier law and the Green-Kubo formula (however, which are not).Most of results and convergences obtained in the thesis are uniform with respect to the number of particles in the systems, what makes our results relevant from the point of view of statistical physics.

Lattice gauge theories are crucial for our understanding of many physical phenomena ranging from fundamental particle interactions in high-energy physics to frustration and topological order in condensed matter. Hence, many equilibrium aspects of these theories have been studied intensively over the past decades. Recent developments, however, have shown that the study of nonequilibrium dynamics in lattice gauge theories also provides a very fertile ground for interesting phenomena. This thesis is devoted to the study of two particular dynamical processes in lattice gauge theories and related quantum spin models. First, we show that an interacting two-dimensional lattice gauge theory can exhibit disorder-free localization: a mechanism for ergodicity breaking due to local constraints imposed by gauge invariance. This result is particularly remarkable as the stability in two dimensions of the more conventional (disorder-induced) many-body localization is still debated. Concretely, we show this type of nonergodic behavior in the quantum link model. Our central result is based on a bound on the localization-delocalization transition, which is established through a concomitant classical percolation problem. Further, we develop a numerical method dubbed “variational classical networks”, to study the quantum dynamics in this system. This technique provides an efficient and perturbatively controlled representation of the wave function in terms of networks of classical spins akin to artificial neural networks. This allows us to identify distinguishing transport properties in the localized and ergodic phases, respectively. In the second problem, we study the dynamics of string breaking, a key process in confining gauge theories, where a string connecting two charges decays due to the creation of new particle-antiparticle pairs. Our main result here is that string breaking can also be observed in quantum Ising chains, in which domain walls get confined either by a symmetry-breaking field or by long-range interactions. We identify, in general, two distinct stages in this process. While at the beginning the initial charges remain stable, the string can exhibit complex dynamics with strong quantum correlations. We provide an effective description of this string motion, and find that it can be highly constrained. In the second stage, the string finally breaks at a timescale that depends sensitively on the initial separation of domain walls. We observe that the second stage can be significantly delayed as a consequence of the dynamical constraints appearing in the first stage. Finally, we discuss the generalization of our results to low-dimensional confining gauge theories. As a general aspect of this work, we discuss how the phenomena studied here could be realized experimentally with current and future technologies in quantum simulation. Furthermore, the methods developed in this thesis can also be applied to other lattice gauge theories and constrained quantum many-body models, not only to address purely theoretical questions but also to provide a theoretical description of experiments in quantum simulators. / Gittereichtheorien sind ein wichtiger Bestandteil im Verständnis vieler physikalischer Phänomene und Grundlage verschiedener Theorien, welche sich von der elementaren Wechselwirkungen in der Hochenergiephysik, Frustration in Spinmodellen bis hin zu topologischer Ordnung in der Festkörperphysik erstrecken. Die Eigenschaften von Eichtheorien im Gleichgewicht waren in den letzten Jahrzehnten ein zentraler Punkt der Forschung. Obwohl sich Untersuchungen der Dynamik jenseits des Gleichgewichs als eine große Herausfordung dargestellt haben, haben kürzliche Erkenntnisse gezeigt, dass die Dynamik in Gittereichtheorien überraschende und interessante Entdeckungen bereithält. Diese Dissertation behandelt zwei zentrale dynamische Prozesse in Gittereichtheorien und verwandten Spinmodellen. Einerseits soll die Dynamik von zweidimensionalen und wechselwirkenden Gittereichtheorien untersucht werden im Falle des sogenan- nten Quanten-Link-Modells untersucht werden. Entgegen der Ergodenhypothese zeigt das System Lokalisierung ohne Unordnung aufgrund lokaler Zwangsbedingungen durch Eininvarianz. Dieses Ergebnis ist insofern bemerkenswert, als die gewöhnliche, durch Unordnung induzierte, Vielteilchenlokalisierung in zwei Dimensionen umstritten ist. Als ein Hauptergebnis finden wir einen Übergang zwischen einer lokalisierten und ergodischen Phase, dessen Existenz durch ein zugehöriges klassisches Perkolationsproblem gezeigt werden konnte. Die quantenmechanischen Transporteigenschaften, elementar verschieden in der lokalisierten und ergodischen Phase, werden charakterisiert und untersucht. Die Lösung der quantenmechanischen Zeitentwicklung wird durch eine methodische Weiterentwicklung der sogenannten „variationellen klassischen Netzwerke“ erreicht Diese Methode stellt eine perturbative, aber kontrollierte Repräsentation von zeitentwickelten quantenmechanischen Wellenfunktionen dar in Form von Netzwerken klassischer Spins, ähnlich wie bei einem künstlichen neuronalen Netz. Im zweiten Teil untersuchen wir die Dynamik eines Schlüsselprozesses in Eichtheorien mit Confinement, welcher als „String-Breaking“ bezeichnet wird In diesem Prozess zerfällt der der Strang, der zwei elementare Ladungen verbindet, durch die Bildung neuer Teilchen-Antiteilchen-Paare. Ein Hauptresultat dieser Arbeit ist die Beobachtung dieses dynamischen Phänomens in Quantum-Ising-Ketten und damit in Systemen ohne Eichinvarianz. Das Confinement entsteht dabei zwischen Domänenwänden entweder durch eine langreichweitige Wechselwirkung zwischen den beteiligten Spins oder durch symmetriebrechende Magnetfelder. Es wird gezeigt, dass während des „String-breaking“ Prozesses das Modell zwei Phasen durchläuft: Während zu Beginn die Anfangsladungen stabil bleiben, weist der Strang eine komplexe Dynamik mit starken Quantenkorrelationen auf. Für diese erste Phase wird eine effektive Beschreibung eingeführt, um die verschiedenen Aspekte zu analysieren und zu verstehen. Die Zeitskalen zur Destabilisierung des Strangs innerhalb einer zweiten Phase zeigen eine starke Abhängigkeit von der anfänglichen Trennung der Domänenwände. Es wird gezeigt, dass die zweite Phase als Konsequenz der dynamischen Beschränkungen der ersten Phase signifikant verzögert werden kann. Diese Resultate können in niedrigdimensionalen Eichtheorien verallgemeinert werden. Weiterführend sollen die Ergebnisse als Grundlage einer experimentellen Realisierung durch Quantensimulationen dienen. Die entwickelten Methoden können auf andere Eichtheorien und verwandten Vielteilchenmodellen angewendet werden und bieten eine Plattform für weitere Ansätze.

The modelling of single-molecule experiments is of vital interest to gain new insights into processes which were hitherto not accessible by measurements performed on bulk systems. In the first part of this thesis, the kinetics of a triple-branch DNA molecule with four conformational states is investigated by employing pulling experiments with optical tweezers and theoretical modelling. Probability distributions of first rupture forces, which are calculated by applying transition rate theory to a free energy model, show good agreement with experimental findings. Permanently frayed molecules could be identified by analysing the number of opening base pairs in force jumps. In the second part of the thesis, DNA hairpin molecules with periodic base sequences are studied. Their unfolding kinetics allows an analytical treatment, because they exhibit a regular coarse-grained free energy landscape as a function of the number of opened base pairs. A procedure is developed for determining all relevant parameters of the landscape, which relies on probabilities that can be easily sampled from the unfolding trajectories. By means of Monte Carlo simulations it is shown that already 300 trajectories, as typically measured in single-molecule experiments, provide faithful results for the energetic parameters. The approach in particular opens a new access to improve loop contributions in the free energy landscape. In the third part of the thesis, a simulation method is developed for modelling the unfolding kinetics of DNA molecules with arbitrary base sequences. The method is validated against experimental data for five DNA hairpin molecules with different length of the end-loop. Applications of the method enable one, among others, to improve the parameter determination in functional forms suggested for the tail behaviour of work distributions. Such work distributions enter detailed and integral fluctuation theorems, which are useful for estimating free energy differences between folded and unfolded states from nonequilibrium measurements.