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• W2020596935 abstract "We extend a previous dual scale modeling approach for the behavior of polymers near a metal surface to a variety of end groups. Our approach combines a coarse-grained polymer model with ab initio DFT calculations. Such a procedure was applied to a melt of phenolic-like terminated Bisphenol A-polycarbonate (BPA-PC) interacting with a (111) nickel surface (Delle Site, L.; Abrams, C. F.; Alavi, A.; Kremer, K. Phys. Rev. Lett. 2002, 89, 156103. Abrams, C. F.; Delle Site, L.; Kremer, K. Phys. Rev. E 2003, 67, 021807). This work extends this study to different chain-end modifications of BPA-PC, p-tert-butylphenolic, p-tetramethylpropylphenolic, and p-cumylphenolic. We show how the interplay between adsorption energies and conformational entropy selects different morphologies for the various melts at the interface. Implications of these results for realistic technical materials are finally discussed." @default.
• W2020596935 created "2016-06-24" @default.
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• W2020596935 date "2004-02-17" @default.
• W2020596935 modified "2023-10-18" @default.
• W2020596935 title "BPA-PC on a Ni(111) Surface: The Interplay between Adsorption Energy and Conformational Entropy for Different Chain-End Modifications" @default.
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• W2020596935 doi "https://doi.org/10.1021/ja0387406" @default.
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