Optimal packing structure of Octadecyltrichlorosilane (OTS) self-assembled monolayer (SAM) adsorbed on a SiO2 surface with a Si (100) substrate was studied performing molecular dynamics (MD) computational simulations. Molecular substitution, substitution pattern and molecular orientation of the OTS molecules on the SiO2 (100) are the main factors studied in order to determine the optimal packing structure taking into account energetic balance. We have used the optimal packing structure to study other properties usually used to characterize SAMs as molecular and system tilt angles, film thickness and gauche defects. These properties and monolayer stability were studied performing MD simulations in a temperature range from 100 K to 600 K and we found that results obtained agree with those from experimental measurements. We found that OTS films are stable up to 500 K. The optimal structure obtained could be used in further MD simulations studies in order to determine tribological properties of OTS-SiO2 systems.
Skip Nav Destination
World Tribology Congress III
September 12–16, 2005
Washington, D.C., USA
Conference Sponsors:
- Tribology Division
ISBN:
0-7918-4202-9
PROCEEDINGS PAPER
Packing Structure of OTS on Silicon Surfaces: A Computational Approach Available to Purchase
B. Ferna´ndez
B. Ferna´ndez
Tekniker, Otaola, Spain
Search for other works by this author on:
J. Barriga
Tekniker, Otaola, Spain
B. Coto
Tekniker, Otaola, Spain
B. Ferna´ndez
Tekniker, Otaola, Spain
Paper No:
WTC2005-63497, pp. 761-762; 2 pages
Published Online:
November 17, 2008
Citation
Barriga, J, Coto, B, & Ferna´ndez, B. "Packing Structure of OTS on Silicon Surfaces: A Computational Approach." Proceedings of the World Tribology Congress III. World Tribology Congress III, Volume 2. Washington, D.C., USA. September 12–16, 2005. pp. 761-762. ASME. https://doi.org/10.1115/WTC2005-63497
Download citation file:
8
Views
Related Proceedings Papers
Related Articles
Probe-Tip Induced Damage in Compliant Substrates
J. Manuf. Sci. Eng (June,2010)
Nanotribological Properties of Organic Boundary Lubricants: Langmuir Films Versus Self-Assembled Monolayers
J. Tribol (July,1998)
A Molecular Dynamics Study on Heat Transfer Characteristics Over the Interface of Self-Assembled Monolayer and Water Solvent
J. Heat Transfer (October,2014)
Related Chapters
Natural Gas Transmission
Pipeline Design & Construction: A Practical Approach, Third Edition
Optimization of an Irregular 2D Packing Problem by a Genetic-Based Heuristic Algorithm
International Conference on Computer and Automation Engineering, 4th (ICCAE 2012)
The Thermo —Mechanical Analysis of Mechanical Packing (SEAL), Using Finite Element Method (FEM) — Results and Conclusions
International Conference on Mechanical Engineering and Technology (ICMET-London 2011)