Self-avoiding walks on a d-dimensional hypercubic lattice are used to model a polymer interacting with a surface. One can choose to weight the walk by the number of vertices or the number of edges on the surface and define the free energy of the polymer using equilibrium statistical mechanics. We look at the behaviour of the free energy in the limit that temperature goes to zero and also derive inequalities relating the critical points of the two weighting schemes. A combined model with weights associated with both the number of vertices and the number of edges on the surface is investigated and the properties of its phase diagram are explored. Finally, we look at Motzkin paths and partially-directed walks in the combined edge and vertex model and compare their results to the self-avoiding walk’s.

Self-avoiding walks on a d-dimensional hypercubic lattice are used to model a polymer interacting with a surface. One can choose to weight the walk by the number of vertices or the number of edges on the surface and define the free energy of the polymer using equilibrium statistical mechanics. We look at the behaviour of the free energy in the limit that temperature goes to zero and also derive inequalities relating the critical points of the two weighting schemes. A combined model with weights associated with both the number of vertices and the number of edges on the surface is investigated and the properties of its phase diagram are explored. Finally, we look at Motzkin paths and partially-directed walks in the combined edge and vertex model and compare their results to the self-avoiding walk’s.

Thesis (M.Sc.)--York University, 2005. Graduate Programme in Mathematics and Statistics. / Typescript. Includes bibliographical references (leaves 99-102). Also available on the Internet. MODE OF ACCESS via web browser by entering the following URL: http://gateway.proquest.com/openurl?url%5Fver=Z39.88-2004&res%5Fdat=xri:pqdiss &rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&rft_dat=xri:pqdiss:MR11932

We study the collapse transition of a lattice based protein model including an explicit coarse-grained model of a solvent. This model accounts for explicit hydrophobic interactions, and it is studied by Monte Carlo simulation. The protein is modelled as self-avoiding random walk with nearest neighbor interactions on a two dimensional lattice. Without the solvent, universal quantities of the chain around the collapse transition temperature are well known. Hydrophobicity is then modelled through a lattice of solvent molecules in which each molecule can have Q states depending of an orientation variable. Only one state is energetically favored, when two neighboring solvent molecules are both in the same state of orientation. The monomers are placed in interstitial position of the solvent lattice, and are only allowed to occupy sites surrounded by solvent cells of the same orientation. The potential of mean force between two interstitial solute molecules is calculated, showing a solvent mediated attraction typical of hydrophobic interactions. We then show that this potential increases with the energy of hydrogen bond formation as it appears in the model, while its characteristic range decreases. More importantly, we show that the chain embedded in the solvent undergoes a collapse transition, with the temperature of the transition being shifted relative to that of the chain in isolation. We calculate several critical exponents near the collapse transition, and we observe that their values are not conserved in presence of the explicit solvent.

No description available.

This work presents a numerical investigation of self-avoiding walks (SAWs) on percolation clusters, a canonical model for polymers in disordered media. A new algorithm has been developed allowing exact enumeration of over ten thousand steps. This is an increase of several orders of magnitude compared to previously existing enumeration methods, which allow for barely more than forty steps. Such an increase is achieved by exploiting the fractal structure of critical percolation clusters: they are hierarchically organized into a tree of loosely connected nested regions in which the walks segments are enumerated separately. After the enumeration process, a region is \"decimated\" and behaves in the following effectively as a single point. Since this method only works efficiently near the percolation threshold, a chain-growth Monte Carlo algorithm has also been used. Main focus of the investigations was the asymptotic scaling behavior of the average end-to-end distance as function of the number of steps on critical clusters in different dimensions. Thanks the highly efficient new method, existing estimates of the scaling exponents could be improved substantially. Also investigated were the number of possible chain conformation and the average entropy, which were found to follow an unusual scaling behavior. For concentrations above the percolation threshold the exponent describing the growth of the end-to-end distance turned out to differ from that on regular lattices, defying the prediction of the accepted theory. Finally, SAWs with short range attractions on percolation clusters are discussed. Here, it emerged that there seems to be no temperature-driven collapse transition as the asymptotic scaling behavior of the end-to-end distance even at zero temperature is the same as for athermal SAWs. / Die vorliegenden Arbeit präsentiert eine numerische Studie von selbstvermeidenden Zufallswegen (SAWs) auf Perkolationsclustern, ein kanonisches Modell für Polymere in stark ungeordneten Medien. Hierfür wurde ein neuer Algorithmus entwickelt, welcher es ermöglicht SAWs von mehr als zehntausend Schritten exakt auszuzählen. Dies bedeutet eine Steigerung von mehreren Größenordnungen gegenüber der zuvor existierenden Methode, welche kaum mehr als vierzig Schritte zulässt. Solch eine Steigerung wird erreicht, indem die fraktale Struktur der Perkolationscluster geziehlt ausgenutzt wird: Die Cluster werden hierarchisch in lose verbundene Gebiete unterteilt, innerhalb welcher Wegstücke separat ausgezählt werden können. Nach dem Auszählen wird ein Gebiet \"dezimiert\" und verhält sich während der Behandlung größerer Gebiete effektiv wie ein Gitterpunkt. Da diese neue Methode nur nahe der Perkolationsschwelle funktioniert, wurde zum Erzielen der Ergebnisse zudem ein Kettenwachstums-Monte-Carlo-Algorithmus (PERM) eingesetzt. Untersucht wurde zunächst das asymptotische Skalenverhalten des Abstands der beiden Kettenenden als Funktion der Schrittzahl auf kritischen Clustern in verschiedenen Dimensionen. Dank der neuen hochperformanten Methode konnten die bisherigen Schätzer für den dies beschreibenden Exponenten signifikant verbessert werden. Neben dem Abstand wurde zudem die Anzahl der möglichen Konformationen und die mittlere Entropie angeschaut, für welche ein ungewöhnliches Skalenverhalten gefunden wurde. Für Konzentrationen oberhalb der Perkolationsschwelle wurde festgestellt, dass der Exponent, welcher das Wachstum des Endabstands beschreibt, nicht dem für freie SAWs entspricht, was nach gängiger Lehrmeinung der Fall sein sollte. Schlussendlich wurden SAWs mit Anziehung zwischen benachbarten Monomeren untersucht. Hier zeigte sich, dass es auf kritischen Perkolationsclustern keinen Phasenübergang zu geben scheint, an welchem die Ketten kollabieren, sondern dass das Skalenverhalten des Endabstands selbst am absoluten Nullpunkt der Temperatur unverändert ist.

<p>An Archimedean lattice is a graph of a regular tiling of the plane, such that all corners are equivalent. A tiling is regular if all tiles are regular polygons: equilateral triangles, squares, et cetera. There exist exactly 11 Archimedean lattices. Being planar graphs, the Archimedean lattices have duals, 3 of which are Archimedean, the other 8 are called Laves lattices.</p><p>In the thesis, three measures of connectivity of these 19 graphs are studied: the connective constant for self-avoiding walks, and bond and site percolation critical probabilities. The connective constant measures connectivity by the number of walks in which all visited vertices are unique. The critical probabilities quantify the proportion of edges or vertices that can be removed, so that the produced subgraph has a large connected component.</p><p>A common issue for these measures is that they, although intensely studied by both mathematicians and scientists from other fields, have been calculated only for very few graphs. With the goal of comparing the induced orders of the Archimedean and Laves lattices under the three measures, the thesis gives improved bounds and estimates for many graphs. </p><p>A large part of the thesis focuses on the problem of deciding whether a given graph is a subgraph of another graph. This, surprisingly difficult problem, is considered for the set of Archimedean and Laves lattices, and for the set of matching Archimedean and Laves lattices.</p>

An Archimedean lattice is a graph of a regular tiling of the plane, such that all corners are equivalent. A tiling is regular if all tiles are regular polygons: equilateral triangles, squares, et cetera. There exist exactly 11 Archimedean lattices. Being planar graphs, the Archimedean lattices have duals, 3 of which are Archimedean, the other 8 are called Laves lattices. In the thesis, three measures of connectivity of these 19 graphs are studied: the connective constant for self-avoiding walks, and bond and site percolation critical probabilities. The connective constant measures connectivity by the number of walks in which all visited vertices are unique. The critical probabilities quantify the proportion of edges or vertices that can be removed, so that the produced subgraph has a large connected component. A common issue for these measures is that they, although intensely studied by both mathematicians and scientists from other fields, have been calculated only for very few graphs. With the goal of comparing the induced orders of the Archimedean and Laves lattices under the three measures, the thesis gives improved bounds and estimates for many graphs. A large part of the thesis focuses on the problem of deciding whether a given graph is a subgraph of another graph. This, surprisingly difficult problem, is considered for the set of Archimedean and Laves lattices, and for the set of matching Archimedean and Laves lattices.

Le but de cette thèse est d'établir des résultats énumératifs sur certaines classes de chemins et d'animaux. Ces résultats sont obtenus en appliquant la théorie des empilements de pièces développée par Viennot. Nous étudions les excursions discrètes (ou chemins de Dyck généralisés) de hauteur bornée; nous obtenons des résultats énumératifs qui interprètent combinatoirement et étendent des résultats de Banderier, Flajolet et Bousquet-Mélou. Nous décrivons et énumérons plusieurs classes de chemins auto-évitants, dits chemins faiblement dirigés. Ces chemins sont plus nombreux que les chemins prudents qui forment la classe naturelle la plus grande jusqu'alors. Nous calculons le périmètre de site moyen des animaux dirigés, prouvant des conjectures de Conway et Le Borgne. Enfin, nous obtenons des résultats nouveaux sur l'énumération des animaux de Klarner et les animaux multi-dirigés de Bousquet-Mélou et Rechnitzer. / The goal of this thesis is to prove enumerative results on some classes of lattice walks and animals. These results are applications of the theory of heaps of pieces developed by Viennot. We study discrete excursions (or generalized Dyck paths) with bounded height; we obtain enumerative results that give a combinatorial interpretation and extend results by Banderier, Flajolet and Bousquet-Mélou. We describe and enumerate several classes of self-avoiding walks called weakly directed walks. These classes are larger than the class of prudent walks, the largest natural class enumerated so far. We compute the average site perimeter of directed animals, proving conjectures by Conway and Le Borgne. Finally, we obtain new results on the enumeration of Klarner animals and multi-directed animals defined by Bousquet-Mélou and Rechnitzer.

This work presents a numerical investigation of self-avoiding walks (SAWs) on percolation clusters, a canonical model for polymers in disordered media. A new algorithm has been developed allowing exact enumeration of over ten thousand steps. This is an increase of several orders of magnitude compared to previously existing enumeration methods, which allow for barely more than forty steps. Such an increase is achieved by exploiting the fractal structure of critical percolation clusters: they are hierarchically organized into a tree of loosely connected nested regions in which the walks segments are enumerated separately. After the enumeration process, a region is \"decimated\" and behaves in the following effectively as a single point. Since this method only works efficiently near the percolation threshold, a chain-growth Monte Carlo algorithm has also been used. Main focus of the investigations was the asymptotic scaling behavior of the average end-to-end distance as function of the number of steps on critical clusters in different dimensions. Thanks the highly efficient new method, existing estimates of the scaling exponents could be improved substantially. Also investigated were the number of possible chain conformation and the average entropy, which were found to follow an unusual scaling behavior. For concentrations above the percolation threshold the exponent describing the growth of the end-to-end distance turned out to differ from that on regular lattices, defying the prediction of the accepted theory. Finally, SAWs with short range attractions on percolation clusters are discussed. Here, it emerged that there seems to be no temperature-driven collapse transition as the asymptotic scaling behavior of the end-to-end distance even at zero temperature is the same as for athermal SAWs. / Die vorliegenden Arbeit präsentiert eine numerische Studie von selbstvermeidenden Zufallswegen (SAWs) auf Perkolationsclustern, ein kanonisches Modell für Polymere in stark ungeordneten Medien. Hierfür wurde ein neuer Algorithmus entwickelt, welcher es ermöglicht SAWs von mehr als zehntausend Schritten exakt auszuzählen. Dies bedeutet eine Steigerung von mehreren Größenordnungen gegenüber der zuvor existierenden Methode, welche kaum mehr als vierzig Schritte zulässt. Solch eine Steigerung wird erreicht, indem die fraktale Struktur der Perkolationscluster geziehlt ausgenutzt wird: Die Cluster werden hierarchisch in lose verbundene Gebiete unterteilt, innerhalb welcher Wegstücke separat ausgezählt werden können. Nach dem Auszählen wird ein Gebiet \"dezimiert\" und verhält sich während der Behandlung größerer Gebiete effektiv wie ein Gitterpunkt. Da diese neue Methode nur nahe der Perkolationsschwelle funktioniert, wurde zum Erzielen der Ergebnisse zudem ein Kettenwachstums-Monte-Carlo-Algorithmus (PERM) eingesetzt. Untersucht wurde zunächst das asymptotische Skalenverhalten des Abstands der beiden Kettenenden als Funktion der Schrittzahl auf kritischen Clustern in verschiedenen Dimensionen. Dank der neuen hochperformanten Methode konnten die bisherigen Schätzer für den dies beschreibenden Exponenten signifikant verbessert werden. Neben dem Abstand wurde zudem die Anzahl der möglichen Konformationen und die mittlere Entropie angeschaut, für welche ein ungewöhnliches Skalenverhalten gefunden wurde. Für Konzentrationen oberhalb der Perkolationsschwelle wurde festgestellt, dass der Exponent, welcher das Wachstum des Endabstands beschreibt, nicht dem für freie SAWs entspricht, was nach gängiger Lehrmeinung der Fall sein sollte. Schlussendlich wurden SAWs mit Anziehung zwischen benachbarten Monomeren untersucht. Hier zeigte sich, dass es auf kritischen Perkolationsclustern keinen Phasenübergang zu geben scheint, an welchem die Ketten kollabieren, sondern dass das Skalenverhalten des Endabstands selbst am absoluten Nullpunkt der Temperatur unverändert ist.