Molecular Dynamics Simulation of Phosphonic Acid–Aluminum Oxide self-organization and their evolution into ordered monolayers
Beitrag in einer Fachzeitschrift
(Report)
Details zur Publikation
Autor(en): Dietrich H, Schmaltz T, Halik M, Zahn D
Zeitschrift: → Physical chemistry chemical physics : PCCP |
Jahr der Veröffentlichung: 2017
Band: 19
Seitenbereich: 5137-5144
ISSN: 1463-9084
Sprache: Englisch
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-Autoren / FAU-Herausgeber
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| | | Professur für Werkstoffwissenschaften (Polymerwerkstoffe) |
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| | | Professur für Werkstoffwissenschaften (Polymerwerkstoffe) |
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| | | Professur für Theoretische Chemie |
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Zusätzliche Organisationseinheit(en)
→ Exzellenz-Cluster Engineering of Advanced Materials |
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Zitierweisen
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. |