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arXiv · 1012.5389

Off-lattice Monte Carlo Simulation of Supramolecular Polymer Architectures

Henry E. Amuasi·Cornelis Storm
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Abstract

We introduce an efficient, scalable Monte Carlo algorithm to simulate cross-linked architectures of freely-jointed and discrete worm-like chains. Bond movement is based on the discrete tractrix construction, which effects conformational changes that exactly preserve fixed-length constraints of all bonds. The algorithm reproduces known end-to-end distance distributions for simple, analytically tractable systems of cross-linked stiff and freely jointed polymers flawlessly, and is used to determine the effective persistence length of short bundles of semi-flexible worm-like chains, cross-linked to each other. It reveals a possible regulatory mechanism in bundled networks: the effective persistence of bundles is controlled by the linker density.

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Henry E. Amuasi, Cornelis Storm. 2010-12-24. Off-lattice Monte Carlo Simulation of Supramolecular Polymer Architectures. https://doi.org/10.1103/physrevlett.105.248105

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