Abstract
The conformation statistics of single chain of polymer is a most basic and important problem in polymer science. Common polymer chain could do internal rotation around its chemical bond because thermal motion, this makes polymer chain’s form change ceaselessly. Because the molecular weight of macromolecule is very large, the number of polymer conformation is too large to be resolved using the common mathematical methods. This paper researches the free rotation chain conformation in non-lattice chain of high molecule. Through setting-up mathematical model, a new method is proposed to simulate the polymer chain. Simulation result shows the polymer conformation in microcosmic and reflects the characteristic “random coil” of polymer chain actually. These results provide an important basis for further quantitative analysis and optimal design.
The research is supported by CNPC Innovation Fund, the projects for State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation in P.R.C.
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References
Yamakawa, H.: Modern Theory of Polymer Solution. Happer & Row, New York (1971)
Flory, P.J.: Principles of Polymer Chemistry. Cornell Univ. Press, Ithica (1953)
Wu, D.: Introduction for conformation analysis of macromolecule. Sichuan educational Press, Chengdu (1985)
Flory, P.J.: Statistical Mechanics of Chain Molecules. Wiley-Intersciencek, New York (1969)
Frenkel, S.: Molecule simulation——from arithmetic to application (translated by Wang, W., et al). Chemistry Industry Press, Beijing (2002)
Allen, M.P., et al.: Computer Simulation of Liquids. Clarendon Press, Oxford (1987)
McCrackin, F.L.: Configuration of isolated polymer molecules adsorbed on solid surfaces studied by Monte-Carlo computer simulation. J. Chem. Phys. 47, 1980–1986 (1967)
Verdier, P.H., Ibid: Monte Carlo studies of lattice-model polymer chains.II.end to end length. J. Chem. Phys. 45, 2122–2128 (1966)
Rosenbluth, M.N., Rosenbluth, A.W.: Monte Carlo calculation of the average extension of molecular chains. J. Chem. Phys. 23, 356–359 (1955)
Volkenstein: Configurational Statistics of Polymeric Chains; Translated from the Russian: Timasheff, S. N., Timasbeff, M. J. (ed.) Interscience, New York (1963)
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Shu-yong, H., Lie-hui, Z., Heng-shen, Y. (2011). A New Method for Stochastic Simulation of Macromolecule Conformation. In: Zeng, D. (eds) Applied Informatics and Communication. ICAIC 2011. Communications in Computer and Information Science, vol 224. Springer, Berlin, Heidelberg. https://doi.org/10.1007/978-3-642-23214-5_29
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DOI: https://doi.org/10.1007/978-3-642-23214-5_29
Publisher Name: Springer, Berlin, Heidelberg
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