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Open AccessArticle

Confined Polymers as Self-Avoiding Random Walks on Restricted Lattices

Institute for Optoelectronic Systems and Microtechnology (ISOM) and ETSI Industriales, Universidad Politécnica de Madrid, José Gutiérrez Abascal, 2, 28006 Madrid, Spain
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Polymers 2018, 10(12), 1394; https://doi.org/10.3390/polym10121394
Received: 3 November 2018 / Revised: 2 December 2018 / Accepted: 11 December 2018 / Published: 15 December 2018
(This article belongs to the Special Issue Simulations of Polymers)
Polymers in highly confined geometries can display complex morphologies including ordered phases. A basic component of a theoretical analysis of their phase behavior in confined geometries is the knowledge of the number of possible single-chain conformations compatible with the geometrical restrictions and the established crystalline morphology. While the statistical properties of unrestricted self-avoiding random walks (SAWs) both on and off-lattice are very well known, the same is not true for SAWs in confined geometries. The purpose of this contribution is (a) to enumerate the number of SAWs on the simple cubic (SC) and face-centered cubic (FCC) lattices under confinement for moderate SAW lengths, and (b) to obtain an approximate expression for their behavior as a function of chain length, type of lattice, and degree of confinement. This information is an essential requirement for the understanding and prediction of entropy-driven phase transitions of model polymer chains under confinement. In addition, a simple geometric argument is presented that explains, to first order, the dependence of the number of restricted SAWs on the type of SAW origin. View Full-Text
Keywords: freely jointed chain; confinement; enumeration; conformational entropy; phase transition; self-avoiding random walk; face-centered cubic; simple cubic; lattice model; hard sphere freely jointed chain; confinement; enumeration; conformational entropy; phase transition; self-avoiding random walk; face-centered cubic; simple cubic; lattice model; hard sphere
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MDPI and ACS Style

Benito, J.; Karayiannis, N.C.; Laso, M. Confined Polymers as Self-Avoiding Random Walks on Restricted Lattices. Polymers 2018, 10, 1394.

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