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Size of a polymer chain in an environment of quenched chains
Authors:Sachin Shanbhag
Institution:Department of Scientific Computing, Florida State University, Tallahassee, Florida
Abstract:We perform high‐coordination three‐dimensional (3D) lattice simulations of a single chain of N monomers embedded in matrices of quenched chains, at different concentrations ρ, using pruned‐enriched Rosenbluth sampling. The partition function is well‐described by the expression, urn:x-wiley:08876266:media:polb23808:polb23808-math-0001, where urn:x-wiley:08876266:media:polb23808:polb23808-math-0002 is a universal constant, and urn:x-wiley:08876266:media:polb23808:polb23808-math-0003 is the concentration dependent lattice connectivity constant. For sufficiently long chains, urn:x-wiley:08876266:media:polb23808:polb23808-math-0004, we find that the radius of gyration R varies nonmonotonically with ρ; R decreases gradually from its unperturbed dimensions R0 until urn:x-wiley:08876266:media:polb23808:polb23808-math-0005, after which it increases relatively rapidly due to repulsion between monomers. Motivated by the similarity in the shape of the curves, and results on Gaussian chains, we successfully superpose all the simulation data onto a single master curve. Finally, we test the relationship urn:x-wiley:08876266:media:polb23808:polb23808-math-0006, suggested by a Flory‐type scaling model, where ρc is the critical percolation threshold, and urn:x-wiley:08876266:media:polb23808:polb23808-math-0007 is a universal constant. © 2015 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2015 , 53, 1611–1619
Keywords:lattice models  Monte Carlo simulation  conformational analysis  porous  quenched media
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