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Tribological Behavior of Polymers Simulated by Molecular Dynamics

Published online by Cambridge University Press:  03 March 2011

Witold Brostow ,
J. Adam Hinze  and
Ricardo Simões
Witold Brostow*
Affiliation:
Laboratory of Advanced Polymers and Optimized Materials (LAPOM), Department of Materials Science & Engineering, University of North Texas, Denton, Texas 76203-5310
J. Adam Hinze
Affiliation:
Laboratory of Advanced Polymers and Optimized Materials (LAPOM), Department of Materials Science & Engineering, University of North Texas, Denton, Texas 76203-5310
Ricardo Simões
Affiliation:
Laboratory of Advanced Polymers and Optimized Materials (LAPOM), Department of Materials Science & Engineering, University of North Texas, Denton, Texas 76203-5310
*
a)Address all correspondence to this author. e-mail: brostow@unt.edu
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Abstract

Using molecular dynamics to simulate behavior of polymer surfaces during scratch testing, we report the first results of computer simulations of scratch behavior of noncrystals. A previously described procedure for creating realistic polymeric materials on the computer [W. Brostow, A.M. Cunha, and R. Simoes, Mater. Res. Innovat. 7, 19 (2003)] and used until now to simulate mechanical behavior of metals [S. Blonski, W. Brostow, and J. Kubat, Phys. Rev. B 49, 6494 (1994)] and one- and two-phase polymers [W. Brostow, A.M. Cunha, J. Quintanilla, and R. Simoes, Macromol. Theory Simul. 11, 308 (2002); W. Brostow, A.M. Cunha, and R. Simoes, Proc. Ann. Tech. Conf. Soc. Plastics Engrs. 60, 3105 (2002)] was applied. While experiments provide only the macroscopic penetration depth and the recovery (healing) depth, the simulations give the behavior of each macromolecular chain segment at each moment in time. We report results for one-phase polymers and also for systems with varying concentrations of a liquid crystalline (LC) second-phase that acts as a reinforcement. We relate the local structure to scratch resistance and recovery. The orientation of the chemical bonds is a major factor. The presence of a LC phase improves the tribological properties; however, the effect is not as significant as might have been expected.

Keywords

PolymerComputer simulationTribology
Type
Articles
Information
Journal of Materials Research , Volume 19 , Issue 3 , March 2004 , pp. 851 - 856
Copyright
Copyright © Materials Research Society 2004

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References

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