Methods and numerical aspects of nanoscopic contact area estimation in atomistic tribological simulations

We show how data obtained from molecular dynamics (MD) simulations of nanoscale friction should be treated for producing constitutive system parameters with a proper error estimation. A visualisation scheme for discrete atomistic geometries based on the smooth particle method (SPM) was parametrised and validated to yield an accurate and computationally robust estimation of the contact area between two touching nanoscopic asperities. We present some thoughts on the error estimation of the contact forces occurring due to the load and the shearing motion. The variance in the friction force constitutes the main source of error for the fitting of the constitutive system parameters. The dependence of the constitutive system parameters on the number of available data points was also studied. It was shown that an equal spacing (by load) of the data points can result in better values for the system parameters than the convergence trend suggests.