title: Molecular dynamics simulations of phosphonic acid-aluminum oxide self-organization and their evolution into ordered monolayers.
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.
authors.affiliation: Computer Chemie Centrum & Chair of Theoretical Chemistry, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstr. 25, 91052 Erlangen, Germany. dirk.zahn@fau.de.
authors.forename: H
authors.initials: H
authors.lastname: Dietrich
authors.affiliation: Organic Materials & Devices (OMD), Institute of Polymer Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Martensstr. 7, 91058 Erlangen, Germany. marcus.halik@fau.de.
authors.forename: T
authors.initials: T
authors.lastname: Schmaltz
authors.affiliation: Organic Materials & Devices (OMD), Institute of Polymer Materials, Friedrich-Alexander-Universität Erlangen-Nürnberg, Martensstr. 7, 91058 Erlangen, Germany. marcus.halik@fau.de.
authors.forename: M
authors.initials: M
authors.lastname: Halik
authors.affiliation: Computer Chemie Centrum & Chair of Theoretical Chemistry, Friedrich-Alexander-Universität Erlangen-Nürnberg, Nägelsbachstr. 25, 91052 Erlangen, Germany. dirk.zahn@fau.de.
authors.forename: D
authors.identifier: http://orcid.org/0000-0002-4303-3422
authors.initials: D
authors.lastname: Zahn