Title: Molecular dynamics modelling and simulation of mechanical nanoscratching of polystyrene

Authors: Kai Du; Yongjian Tang; Junjie Zhang; Tao Sun

Addresses: Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China ' Research Center of Laser Fusion, China Academy of Engineering Physics, Mianyang 621900, China ' Center for Precision Engineering, Harbin Institute of Technology, P.O. Box 413, Harbin, China ' Center for Precision Engineering, Harbin Institute of Technology, P.O. Box 413, Harbin, China

Abstract: Fundamental understanding of the nanomechanical machining mechanisms of polystyrene using molecular dynamics simulations is of significant importance for fabricating the polystyrene pellet used for the inertial confinement fusion fast heating. In current work a three-dimensional molecular dynamics model of nanoscratching of amorphous polystyrene is established based on the full atomistic polystyrene model and the AIREBO potential. Subsequent molecular dynamics simulation using the as-established model demonstrates that the equilibration configuration of the simulated system can be achieved by energy minimisation and following NPT relaxation in the relaxation process. In the following scratching process accompanied with material removal, scratching force, normal force and lateral force vary accurately upon different stress states applied by the probe. The research results indicate that the as-established MD model possesses high accuracy to characterise the mechanical response and deformation behaviour of polystyrene under nanoscratching.

Keywords: polystyrene pellets; inertial confinement fusion fast heating; nanoscratching; molecular dynamics; modelling; simulation; nanotechnology; nanomechanical machining; nanomanufacturing; stress; deformation behaviour.

DOI: 10.1504/IJNM.2013.052888

International Journal of Nanomanufacturing, 2013 Vol.9 No.1, pp.98 - 107

Received: 29 Jun 2012
Accepted: 02 Nov 2012
Published online: 31 Mar 2014 *

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