Off-lattice Monte Carlo Simulation of Supramolecular Polymer Architectures

Details Off-lattice Monte Carlo Simulation of Supramolecular Polymer Architectures Off-lattice Monte Carlo Simulation of Supramolecular Polymer Architectures

2010-12-24

arxiv.org/abs/1012.5389v1

H. E. Amuasi and C. Storm, Physical Review Letters 105, 248105 (2010)

Physics

Condensed Matter

Soft Condensed Matter

4 pages, 4 figures

Scientific paper

10.1103/PhysRevLett.105.248105

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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