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Register a new userScattering function for a self-avoiding polymer chain
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Authors
A.D. Drozdov
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An explicit expression is derived for the scattering function of a self-avoiding polymer chain in a $d$-dimensional space. The effect of strength of segment interactions on the shape of the scattering function and the radius of gyration of the chain is studied numerically. Good agreement is demonstrated between experimental data on dilute solutions of several polymers and results of numerical simulation.
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We introduce an efficient nonreversible Markov chain Monte Carlo algorithm to generate self-avoiding walks with a variable endpoint. In two dimensions, the new algorithm slightly outperforms the two-move nonreversible Berretti-Sokal algorithm introduced by H.~Hu, X.~Chen, and Y.~Deng in cite{old}, while for three-dimensional walks, it is 3--5 times faster. The new algorithm introduces nonreversible Markov chains that obey global balance and allows for three types of elementary moves on the existing self-avoiding walk: shorten, extend or alter conformation without changing the walks length.
We have explained in detail why the canonical partition function of Interacting Self Avoiding Walk (ISAW), is exactly equivalent to the configurational average of the weights associated with growth walks, such as the Interacting Growth Walk (IGW), if the average is taken over the entire genealogical tree of the walk. In this context, we have shown that it is not always possible to factor the the density of states out of the canonical partition function if the local growth rule is temperature-dependent. We have presented Monte Carlo results for IGWs on a diamond lattice in order to demonstrate that the actual set of IGW configurations available for study is temperature-dependent even though the weighted averages lead to the expected thermodynamic behavior of Interacting Self Avoiding Walk (ISAW).
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 $tau < lambda.$
A simple periodically driven system displaying rich behavior is introduced and studied. The system self-organizes into a mosaic of static ordered regions with three possible patterns, which are threaded by one-dimensional paths on which a small number of mobile particles travel. These trajectories are self-avoiding and non-intersecting, and their relationship to self-avoiding random walks is explored. Near $rho=0.5$ the distribution of path lengths becomes power-law like up to some cutoff length, suggesting a possible critical state.
In V-T theory the atomic motion is harmonic vibrations in a liquid-specific potential energy valley, plus transits, which move the system rapidly among the multitude of such valleys. In its first application to the self intermediate scattering function (SISF), V-T theory produced an accurate account of molecular dynamics (MD) data at all wave numbers q and time t. Recently, analysis of the mean square displacement (MSD) resolved a crossover behavior that was not observed in the SISF study. Our purpose here is to apply the more accurate MSD calibration to the SISF, and assess the results. We derive and discuss the theoretical equations for vibrational and transit contributions to the SISF. The time evolution is divided into three successive intervals: the vibrational interval when the vibrational contribution alone accurately accounts for the MD data; the crossover when the vibrational contribution saturates and the transit contribution becomes resolved; and the diffusive interval when the transit contribution alone accurately accounts for the MD data. The resulting theoretical error is extremely small at all q and t. Comparison of V-T and mode-coupling theories for the MSD and SISF reveals that, while their formulations differ substantially, their underlying atomic motions are in logical correspondence.
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