Year: 2003
Type: article
Abstract: A variable connectivity, double-rebridging Monte Carlo (MC) technique is developed for simulation of long chain molecules. The method changes the connectivity of inner segments of two chain molecules by making use of a recently proposed inner-chain rebridging scheme [Chen et al., J. Chem. Phys. 113, 11382 (2000)]. The new method yields results consistent with other molecular dynamics and MC methods, but it enhances considerably the rate of equilibration of chain end-to-end vectors for long molecules. The new method is tested for linear polyethylene melts at 600 K. Polyethylene is modeled as linear 200 and 1000 carbon chains, respectively, using the NERD united-atom force-field (Nath, Escobedo, and de Pablo revised united-atom force field) [Nath et al., J. Chem. Phys. 108, 9905 (1998); Mol. Phys. 98, 231 (2000); J. Chem. Phys. 114, 3612 (2001)].
Source: The Journal of Chemical Physics
DOI: 10.1063/1.1583673
Authors: Brian J. Banaszak, Juan J. de Pablo
Institution: University of Wisconsin–Madison
Language: English
Subfield: Physical and Theoretical Chemistry
Field: Chemistry
Domain: Physical Sciences
Open Access status: bronze
Funder: U.S. Department of Energy
OpenAlex ID: W2017914816