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

Tijdschriftartikel

Theodorou, D.N., Vogiatzis, G.G. & Kritikos, G. (2014). Self-consistent-field study of adsorption and desorption kinetics of polyethylene melts on graphite and comparison with atomistic simulations. Macromolecules, 47(19), 6964-6981. In Scopus Cited 5 times.

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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.