Molecular Dynamics Simulation of Phosphonic Acid–Aluminum Oxide self-organization and their evolution into ordered monolayers

Journal article
(Report)


Publication Details

Author(s): Dietrich H, Schmaltz T, Halik M, Zahn D
Journal: Physical chemistry chemical physics : PCCP
Publication year: 2017
Volume: 19
Pages range: 5137-5144
ISSN: 1463-9084
Language: English


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 \textgreeka-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.


FAU Authors / FAU Editors

Dietrich, Hanno
Computer-Chemie-Centrum
Halik, Marcus Prof. Dr.
Professur für Werkstoffwissenschaften (Polymerwerkstoffe)
Schmaltz, Thomas
Professur für Werkstoffwissenschaften (Polymerwerkstoffe)
Zahn, Dirk Prof. Dr.
Professur für Theoretische Chemie


Additional Organisation
Exzellenz-Cluster Engineering of Advanced Materials


How to cite

APA:
Dietrich, H., Schmaltz, T., Halik, M., & Zahn, D. (2017). Molecular Dynamics Simulation of Phosphonic Acid–Aluminum Oxide self-organization and their evolution into ordered monolayers. Physical chemistry chemical physics : PCCP, 19, 5137-5144. https://dx.doi.org/10.1039/C6CP08681K

MLA:
Dietrich, Hanno, et al. "Molecular Dynamics Simulation of Phosphonic Acid–Aluminum Oxide self-organization and their evolution into ordered monolayers." Physical chemistry chemical physics : PCCP 19 (2017): 5137-5144.

BibTeX: 

Last updated on 2019-14-03 at 11:27