Molecular dynamics simulations of the scratch test on linear amorphous polymer surfaces: A study of the local friction coefficient

Abstract This work presents a mechanical analysis of tangential contact using molecular dynamics simulations. Scratch tests with a conical tip on amorphous polymer surfaces were simulated at various temperatures, scratching velocities, roughnesses of the tip and with various interactions between the tip and the monomers. The local friction coefficient for the different contact conditions (temperature, tip roughness and scratching velocity) was calculated by studying the apparent friction and the contact asymmetry. The results are in good agreement with experimental data from tests on classical polymer surfaces on a microscopic scale.

[1]  L. Léger,et al.  Friction mechanisms at polymer–solid interfaces , 2006 .

[2]  I. Yarovsky,et al.  Simulations of Nanoindentation of Polymer Surfaces: Effects of Surface Cross-Linking on Adhesion and Hardness , 2010 .

[3]  R. Schirrer,et al.  The influence of strain hardening of polymers on the piling-up phenomenon in scratch tests: Experiments and numerical modelling , 2006 .

[4]  Michel Tsamados,et al.  Local elasticity map and plasticity in a model Lennard-Jones glass. , 2009, Physical review. E, Statistical, nonlinear, and soft matter physics.

[5]  I. Szlufarska,et al.  Recent advances in single-asperity nanotribology , 2008 .

[6]  Jean-François Molinari,et al.  Contact mechanics at the nanoscale, a 3D multiscale approach , 2009 .

[7]  R. Schirrer,et al.  A surface flow line model of a scratching tip: apparent and true local friction coefficients , 2005 .

[8]  J. Molinari,et al.  Multiscale modeling of two-dimensional contacts. , 2006, Physical review. E, Statistical, nonlinear, and soft matter physics.

[9]  D. Heermann,et al.  Computer simulation of nanoindentation into polymer films , 1997 .

[10]  J. Israelachvili,et al.  Adhesion and Friction of Polymer Surfaces: The Effect of Chain Ends , 2005 .

[11]  G. Grest,et al.  Simulations of nanotribology with realistic probe tip models. , 2008, Langmuir : the ACS journal of surfaces and colloids.

[12]  A. Savitzky,et al.  Smoothing and Differentiation of Data by Simplified Least Squares Procedures. , 1964 .

[13]  J. Chaboche,et al.  Mechanics of Solid Materials , 1990 .

[14]  R. Schirrer,et al.  Analyzing friction and scratch tests without in situ observation , 2008 .

[15]  Kurt Kremer,et al.  Rheology and Microscopic Topology of Entangled Polymeric Liquids , 2004, Science.

[16]  H. Meyer,et al.  Thickness-dependent reduction of the glass-transition temperature in thin polymer films with a free surface , 2006 .

[17]  Y. Tomita,et al.  Nanoindentation on crystal/amorphous polyethylene: Molecular dynamics study , 2006 .

[18]  Yoshihiro Tomita,et al.  Molecular dynamics simulation of deformation behavior in amorphous polymer: nucleation of chain entanglements and network structure under uniaxial tension , 2003 .

[19]  J. Barrat,et al.  Linear and Nonlinear Viscoelasticity of a Model Unentangled Polymer Melt: Molecular Dynamics and Rouse Modes Analysis , 2006 .

[20]  K. Kremer,et al.  Dissipative particle dynamics: a useful thermostat for equilibrium and nonequilibrium molecular dynamics simulations. , 2003, Physical review. E, Statistical, nonlinear, and soft matter physics.

[21]  K. Johnson,et al.  A molecular dynamics study of scale effects on the friction of single-asperity contacts , 2001 .

[22]  J. Barrat,et al.  Numerical simulation of alpha -quartz under nonhydrostatic compression: Memory glass and five-coordinated crystalline phases. , 1996, Physical review letters.

[23]  J. Barrat,et al.  Mechanical testing of glassy and rubbery polymers in numerical simulations: role of boundary conditions in tensile stress experiments. , 2009, The Journal of chemical physics.

[24]  Steve Plimpton,et al.  Fast parallel algorithms for short-range molecular dynamics , 1993 .

[25]  S. Nosé A unified formulation of the constant temperature molecular dynamics methods , 1984 .

[26]  M. Wübbenhorst,et al.  Modeling Dielectric Relaxation in Polymer Glass Simulations: Dynamics in the Bulk and in Supported Polymer Films , 2008 .

[27]  R. Schirrer,et al.  Molecular dynamics simulations as a way to investigate the local physics of contact mechanics: a comparison between experimental data and numerical results , 2010 .

[28]  J. Banavar,et al.  Computer Simulation of Liquids , 1988 .

[29]  R. Schirrer,et al.  Elastic recovery of a scratch in a polymeric surface: experiments and analysis , 2001 .

[30]  B. Persson,et al.  Molecular dynamics study of contact mechanics: contact area and interfacial separation from small to full contact. , 2007, Physical review letters.

[31]  C. Gauthier,et al.  Analysis of the apparent friction of polymeric surfaces , 2006 .

[32]  Berend Smit,et al.  Understanding molecular simulation: from algorithms to applications , 1996 .

[33]  Deformation of polymer films by bending forces , 1996, cond-mat/9607113.

[34]  F. Varnik,et al.  Computer simulations of supercooled polymer melts in the bulk and in confined geometry , 2005 .