PTFEcompsys2008 - J Computer-Aided Mater Des DOI...

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J Computer-Aided Mater Des DOI 10.1007/s10820-007-9087-4 Effect of simulation conditions on friction in polytetraFuoroethylene (PT±E) Peter R. Barry · Inkook Jang · Scott S. Perry · W. Gregory Sawyer · Susan B. Sinnott · Simon R. Phillpot Received: 6 March 2007 / Accepted: 30 March 2007 © Springer Science+Business Media B.V. 2008 Abstract We report the results of molecular-dynamics simulations of friction at polyte- traFuoroethylene (PT±E) interfaces and show that the calculated tribological properties are robust against signi²cant changes in the sliding speed and the morphology of the polymer. Keywords Tribology · Simulation · Molecular dynamics · Polymer 1 Introduction The terrestrial environment, in which surfaces are usually coated with physisorbed water and organic and inorganic molecules, is a very different tribological environment from the vacuum of space, which is dominated by clean, dry surfaces. As a result, the tribological behaviors of materials in space and on earth are signi²cantly different from one another. This makes it particularly challenging to develop tribological coatings that work equally well in terrestrial and space environments. Multifunctional materials are being explored for use in such coatings; nanostructured polymer composites have been shown to be particularly good candidates, especially those that include polytetraFuoroethylene (PT±E) [ 1 3 ]. The C-± bond in PT±E provides both thermal and oxidative stability, and confers resistance to almost all solvents [ 4 ]. However, PT±E is known to have poor wear resistance, a problem that can be ameliorated by incorporation with nanoscopic ²llers of a low wear material. ±or example, P. R. Barry · I. Jang · S. S. Perry · W. G. Sawyer · S. B. Sinnott · S. R. Phillpot ( B ) Department of Material Science and Engineering, University of ±lorida, Gainesville, ±L 32611, USA e-mail: [email protected] W. G. Sawyer Department of Mechanical and Aerospace Engineering, University of ±lorida, Gainesville, ±L 32611, USA Present Address: I. Jang Samsung Electronics Co., LTD, San #16 Banwol-dong, Hwasung-City 445-701, Gyeonggi-Do, Korea 123
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P. R. Barry et al. ri g id movin g fixed thermostat normal (active) normal (active) thermostat 4.5 nm 0.6 nm 0.6 nm 1.2 nm 1.2 nm 2.2 nm 2.2 nm 1.0 nm Fig. 1 Schematic of the simulation set up. Both the top and bottom slabs of PTFE consist of three layers: the outer layers are held rigid with the relative atom positions ±xed; the atoms in the thermostat layers are maintained at a temperature of 300 K. The atoms in the normal (active) regions evolve over the course of the simulations without any external constraints Sawyer et al. have created a nanocomposite of PTFE with alumina that has a reduction in wear rate of over two orders of magnitude compared with un±lled PTFE [ 5 ]. Molecular-dynamics (MD) simulations provide an ideal tool for identifying and charac- terizing the microscopic processes associated with low-friction behavior in PTFE materials.
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This note was uploaded on 08/22/2011 for the course EGM 4313 taught by Professor Mei during the Spring '08 term at University of Florida.

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PTFEcompsys2008 - J Computer-Aided Mater Des DOI...

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