Abstract
Errors in intramolecular configuration induced by placing three types of hydrocarbon polymers on lattices of various discretizations were assessed. For one of these types [UA polyethylene] the errors were previously characterized in full simulation results, and it was found that a discretization of ζ=12 is sufficient to recover off-lattice results. The comparison between the two studies allowed to assign a maximum error in intramolecular configuration. The maximum tolerable error in intramolecular configuration was assigned as 9%.
Original language | English (US) |
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Pages (from-to) | 9053-9057 |
Number of pages | 5 |
Journal | Journal of Chemical Physics |
Volume | 118 |
Issue number | 19 |
DOIs | |
State | Published - May 15 2003 |
All Science Journal Classification (ASJC) codes
- General Physics and Astronomy
- Physical and Theoretical Chemistry