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A continuous Monte Carlo method for growth and equilibration of polymer chains at high densities (1993)

Gupta, S. ; Westermann-Clark, G. B. ; Bitsanis, I.

College Park, Md. : American Institute of Physics (AIP)

The Journal of Chemical Physics 98 (1993), S. 634-637

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ISSN: 1089-7690

Source: AIP Digital Archive

Topics: Physics , Chemistry and Pharmacology

Notes: We have developed an off-lattice Monte Carlo method for growth and equilibration of dense liquids consisting of polymer chains with realistic intramolecular architecture. Our technique is a continuous generalization of the lattice scheme developed by Kolinski et al. [J. Chem. Phys. 84, 1922 (1986)]. The method succeeded in growing alkane chains with chain length up to 25 at high liquid densities. Comparison with earlier molecular dynamics studies shows that our method produces fully equilibrated configurations of dense alkane liquids very efficiently.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1063/1.465091

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