Abstract
A new Monte Carlo simulation on a coarse-grained tetrahedral lattice was recently developed for rotational isomeric state polyethylene chains. The short-range interaction was included by extending the classical statistical weight matrix. To describe the cohesive nature of realistic polyethylene systems, nonbonded long-range interaction was considered. The second virial coefficient B2 of two chains under an interparticle potential was suitably written in a discretized form to be analyzed for this new lattice. Utilizing the vanishing B2 of a ϑ chain was previously suggested for the estimation of interaction parameters representing several nearest neighbors. This approach was shown to be sufficient for treatment of dilute solutions, where long-range interactions are relatively infrequent. This study presents an alternative method of parameter estimation which is more appropriate for the bulk state, where long-range interactions are abundant. Interaction parameters were defined from an averaging procedure of ...
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callSimilar Papers
More From: Macromolecules
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
