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%.
All Science Journal Classification (ASJC) codes
- Physics and Astronomy(all)
- Physical and Theoretical Chemistry