Self-Consistent-Field Study of Adsorption and Desorption Kinetics of Polyethylene Melts on Graphite and Comparison with Atomistic Simulations

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• 作者：Doros N. Theodorou ; Georgios G. Vogiatzis ; Georgios Kritikos
• 刊名：Macromolecules
• 出版年：2014
• 出版时间：October 14, 2014
• 年：2014
• 卷：47
• 期：19
• 页码：6964-6981
• 全文大小：801K
• ISSN：1520-5835

文摘

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.