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Computational Nanotribology: SAMs for MEMS

Published online by Cambridge University Press:  17 March 2011

Rajiv J. Berry ,
Nicole L. Wintrich ,
Rishikesh K. Bharadwaj  and
Martin Schwartz
Rajiv J. Berry
Affiliation:
Materials Directorate, Air Force Research Laboratory, Wright-Patterson AFB OH 45433
Nicole L. Wintrich
Affiliation:
Materials Directorate, Air Force Research Laboratory, Wright-Patterson AFB OH 45433
Rishikesh K. Bharadwaj
Affiliation:
Materials Directorate, Air Force Research Laboratory, Wright-Patterson AFB OH 45433
Martin Schwartz
Affiliation:
Materials Directorate, Air Force Research Laboratory, Wright-Patterson AFB OH 45433 Department of Chemistry, University of North Texas, Denton TX 76203
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Abstract

Self-assembled monolayers (SAMs) consisting of hydrocarbon chains attached to silica walls were evaluated computationally for their high temperature stability, life cycle and performance in microelectromechanical systems (MEMS). Ab initio calculations at sufficiently high level of theory were conducted on model compounds to predict the bond strengths holding the monolayer tethered to the MEMS device and relate them to its thermal stability. Non-equilibrium molecular dynamics (NEMD) simulations under sliding periodic boundary conditions were employed to compute the frictional force as a function of applied load. The NEMD trajectories were analyzed for the structure and chain dynamics of the SAMs and compared with NEMD and equilibrium MD results for the fluid. The significance of monolayer penetration depth, monolayer gauche fraction, wall thermostat characteristics and the size of the simulation box on the computed results were investigated.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 649: Symposium Q – Fundamentals of Nanoindentation & Nanotribology II , 2000 , Q9.5
Copyright
Copyright © Materials Research Society 2001

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References

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