Ab initio and atomistic simulations of steel-polymer interface

Date: 15 June 2016

Venue: University of Antwerp - Campus Groenenborger - Room U.241 - Groeneborgerlaan 171 - 2020 Antwerp

Time: 4:00 PM - 5:00 PM

Organization / co-organization: Condensed Matter Theory

Short description: CMT seminar presented by Samira Dabaghmanesh

Ab initio and atomistic simulations of steel-polymer interface

The first part of my talk is about generating a high accuracy force field and atomistic model for steel-polymer interactions. In order to generate a force field potential for our system first, we performed a large number of ab initio calculations on relevant geometries and crystal energies within the Density Functional Theory (DFT). Then the potential parameters are fitted to these DFT data, using a one-parameter search technique. In the second part of my talk, I focus on the adsorption of small fragments of polymer on steel surface and discuss the role of Van der Waals interactions in the adsorption of molecules on top of steel surface.‚Äč

Samira Dabaghmanesh, PLASMANT & CMT group, UAntwerpen

Contact email: lucian.covaci@uantwerpen.be

Link: http://cmt.uantwerpen.be