Off-lattice Monte Carlo simulation of supramolecular polymer architectures |
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Authors: | Amuasi H E Storm C |
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Institution: | Department of Applied Physics, Eindhoven University of Technology, P.O. Box 513, NL-5600 MB Eindhoven, The Netherlands. |
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Abstract: | We introduce an efficient, scalable Monte?Carlo algorithm to simulate cross-linked architectures of freely?jointed and discrete wormlike 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 semiflexible wormlike 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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