Molecular dynamics computer simulation of scratch resistance testing of polymer...

• Author(s): Brostow, Witold ; Deshpande, Sameer ; Hilbig, Travis ; Simoes, Ricardo
• Date: 2013
• Persistent ID: http://hdl.handle.net/11110/292
• Origin: CiencIPCA
• Subject(s): Molecular dynamics simulation; Scratch resistance; Polymer tribology
• Document Type: Article
• Language: English

Description

Experimental scratch resistance testing provides two numbers: the penetration depth Rp and the healing depth Rh. In molecular dynamics computer simulations, we create a material consisting of N statistical chain segments by polymerization; a reinforcing phase can be included. Then we simulate the movement of an indenter and response of the segments during X time steps. Each segment at each time step has three Cartesian coordinates of position and three of momentum. We describe methods of visualization of results based on a record of 6NX coordinates. We obtain a continuous dependence on time t of positions of each of the segments on the path of the indenter. Scratch resistance at a given location can be connected to spatial structures of individual polymeric chains. Partial financial support has been provided by the Foundation for Science and Technology (FCT), Lisbon, through projects PEst-C/CTM/LA0025/2011 and PTDC-EME-PME-108859-2008 and also by the II-VI Foundation, Bridgeville, Pennsylvania.