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Issue 7, 2017
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Molecular dynamics simulations of phosphonic acid–aluminum oxide self-organization and their evolution into ordered monolayers

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Abstract

We outline an unprejudiced molecular dynamics simulation approach to study the mechanisms of self-organization encompassing the evolution of surfactant–surface interactions to the growth of self-assembled monolayers (SAMs). Therein, the time-length scale problem is tackled by combining an efficient docking-type procedure for implementing surfactant-by-surfactant association with detailed molecular simulations to explore structural relaxation. For this, nanosecond-scale molecular dynamics simulations unravel ordering processes during the gradual assembly of the monolayer. Along this line, different packing motifs of octadecyl phosphonic acid (ODPA) on the (0001) surface of α-alumina and implications for the final density and ordering of the resulting monolayers are elucidated. Moreover, the role of the solvent is discriminated by comparing SAM formation in 2-propanol, hexane and in a vacuum.

Graphical abstract: Molecular dynamics simulations of phosphonic acid–aluminum oxide self-organization and their evolution into ordered monolayers

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Article information


Submitted
20 Dec 2016
Accepted
10 Jan 2017
First published
10 Jan 2017

Phys. Chem. Chem. Phys., 2017,19, 5137-5144
Article type
Paper

Molecular dynamics simulations of phosphonic acid–aluminum oxide self-organization and their evolution into ordered monolayers

H. Dietrich, T. Schmaltz, M. Halik and D. Zahn, Phys. Chem. Chem. Phys., 2017, 19, 5137
DOI: 10.1039/C6CP08681K

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