Self-consistent-field study of adsorption and desorption kinetics of polyethylene melts on graphite and comparison with atomistic simulations

D.N. Theodorou, G.G. Vogiatzis, G. Kritikos

Research output: Contribution to journalArticleAcademicpeer-review

11 Citations (Scopus)
1 Downloads (Pure)

Abstract

A method is formulated, based on combining self-consistent field theory with dynamically corrected transition state theory, for estimating the rates of adsorption and desorption of end-constrained chains (e.g., by cross-links or entanglements) from a polymer melt onto a solid substrate. This approach is tested on a polyethylene/graphite system, where the whole methodology is parametrized by atomistically detailed molecular simulations. For short-chain melts, which can still be addressed by molecular dynamics simulations with reasonable computational resources, the self-consistent field approach gives predictions of the adsorption and desorption rate constants which are gratifyingly close to molecular dynamics estimates.

Original languageEnglish
Pages (from-to)6964-6981
Number of pages18
JournalMacromolecules
Volume47
Issue number19
DOIs
Publication statusPublished - 14 Oct 2014
Externally publishedYes

Fingerprint Dive into the research topics of 'Self-consistent-field study of adsorption and desorption kinetics of polyethylene melts on graphite and comparison with atomistic simulations'. Together they form a unique fingerprint.

Cite this