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Register a new userStrictly two-dimensional self-avoiding walks: Thermodynamic properties revisited
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Patrycja Poli\\'nska
Publication date
2012
fields
Physics
and research's language is
English
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The density crossover scaling of various thermodynamic properties of solutions and melts of self-avoiding and highly flexible polymer chains without chain intersections confined to strictly two dimensions is investigated by means of molecular dynamics and Monte Carlo simulations of a standard coarse-grained bead-spring model. In the semidilute regime we confirm over an order of magnitude of the monomer density rho the expected power-law scaling for the interaction energy between different chains e_intersimrho^(21/8), the total pressure Psimrho^3 and the dimensionless compressibility gT=lim(q->0)(S(q)sim1/rho^2). Various elastic contributions associated to the affine and non-affine response to an infinitesimal strain are analyzed as functions of density and sampling time. We show how the size xi(rho) of the semidilute blob may be determined experimentally from the total monomer structure factor S(q) characterizing the compressibility of the solution at a given wavevector q. We comment briefly on finite persistence length effects.
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We study the connective constants of weighted self-avoiding walks (SAWs) on infinite graphs and groups. The main focus is upon weighted SAWs on finitely generated, virtually indicable groups. Such groups possess so-called height functions, and this permits the study of SAWs with the special property of being bridges. The group structure is relevant in the interaction between the height function and the weight function. The main difficulties arise when the support of the weight function is unbounded, since the corresponding graph is no longer locally finite. There are two principal results, of which the first is a condition under which the weighted connective constant and the weighted bridge constant are equal. When the weight function has unbounded support, we work with a generalized notion of the length of a walk, which is subject to a certain condition. In the second main result, the above equality is used to prove a continuity theorem for connective constants on the space of weight functions endowed with a suitable distance function.
We study pressurised self-avoiding ring polymers in two dimensions using Monte Carlo simulations, scaling arguments and Flory-type theories, through models which generalise the model of Leibler, Singh and Fisher [Phys. Rev. Lett. Vol. 59, 1989 (1987)]. We demonstrate the existence of a thermodynamic phase transition at a non-zero scaled pressure $tilde{p}$, where $tilde{p} = Np/4pi$, with the number of monomers $N rightarrow infty$ and the pressure $p rightarrow 0$, keeping $tilde{p}$ constant, in a class of such models. This transition is driven by bond energetics and can be either continuous or discontinuous. It can be interpreted as a shape transition in which the ring polymer takes the shape, above the critical pressure, of a regular N-gon whose sides scale smoothly with pressure, while staying unfaceted below this critical pressure. In the general case, we argue that the transition is replaced by a sharp crossover. The area, however, scales with $N^2$ for all positive $p$ in all such models, consistent with earlier scaling theories.
We study a restricted class of self-avoiding walks (SAW) which start at the origin (0, 0), end at $(L, L)$, and are entirely contained in the square $[0, L] times [0, L]$ on the square lattice ${mathbb Z}^2$. The number of distinct walks is known to grow as $lambda^{L^2+o(L^2)}$. We estimate $lambda = 1.744550 pm 0.000005$ as well as obtaining strict upper and lower bounds, $1.628 < lambda < 1.782.$ We give exact results for the number of SAW of length $2L + 2K$ for $K = 0, 1, 2$ and asymptotic results for $K = o(L^{1/3})$. We also consider the model in which a weight or {em fugacity} $x$ is associated with each step of the walk. This gives rise to a canonical model of a phase transition. For $x < 1/mu$ the average length of a SAW grows as $L$, while for $x > 1/mu$ it grows as $L^2$. Here $mu$ is the growth constant of unconstrained SAW in ${mathbb Z}^2$. For $x = 1/mu$ we provide numerical evidence, but no proof, that the average walk length grows as $L^{4/3}$. We also consider Hamiltonian walks under the same restriction. They are known to grow as $tau^{L^2+o(L^2)}$ on the same $L times L$ lattice. We give precise estimates for $tau$ as well as upper and lower bounds, and prove that $tau < lambda.$
The connective constant $mu(G)$ of a quasi-transitive graph $G$ is the asymptotic growth rate of the number of self-avoiding walks (SAWs) on $G$ from a given starting vertex. We survey several aspects of the relationship between the connective constant and the underlying graph $G$. $bullet$ We present upper and lower bounds for $mu$ in terms of the vertex-degree and girth of a transitive graph. $bullet$ We discuss the question of whether $mugephi$ for transitive cubic graphs (where $phi$ denotes the golden mean), and we introduce the Fisher transformation for SAWs (that is, the replacement of vertices by triangles). $bullet$ We present strict inequalities for the connective constants $mu(G)$ of transitive graphs $G$, as $G$ varies. $bullet$ As a consequence of the last, the connective constant of a Cayley graph of a finitely generated group decreases strictly when a new relator is added, and increases strictly when a non-trivial group element is declared to be a further generator. $bullet$ We describe so-called graph height functions within an account of bridges for quasi-transitive graphs, and indicate that the bridge constant equals the connective constant when the graph has a unimodular graph height function. $bullet$ A partial answer is given to the question of the locality of connective constants, based around the existence of unimodular graph height functions. $bullet$ Examples are presented of Cayley graphs of finitely presented groups that possess graph height functions (that are, in addition, harmonic and unimodular), and that do not. $bullet$ The review closes with a brief account of the speed of SAW.
We consider self-avoiding walks terminally attached to a surface at which they can adsorb. A force is applied, normal to the surface, to desorb the walk and we investigate how the behaviour depends on the vertex of the walk at which the force is applied. We use rigorous arguments to map out some features of the phase diagram, including bounds on the locations of some phase boundaries, and we use Monte Carlo methods to make quantitative predictions about the locations of these boundaries and the nature of the various phase transitions.
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