A reactive molecular dynamics simulation of hydrolysis degradation in polyamide polymers

Arash, B.; Thijsse, B.J.; Pecenko, Alessandro; Simone, A.

A reactive molecular dynamics simulation of hydrolysis degradation in polyamide polymers

Abstract (2016)

Authors

B. Arash Applied Mechanics -

B.J. Thijsse (OLD) MSE-7

Alessandro Pecenko Bosch Thermotechnik GmbH

A. Simone Applied Mechanics -

Research Group

Applied Mechanics () (TU Delft)

Degradation Hydrolysis Reactive molecular simulations Polymer matrix materials

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Published Date

2016

Language

English

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Faculty

Civil Engineering & Geosciences

Department

Materials- Mechanics- Management & Design

Research Group

Applied Mechanics

Abstract

We perform reactive molecular dynamics simulations to investigate the mechanism of chemical aging of polyamide polymers by means of hydrolysis in an acidic solution at high temperature. The molecular dynamics approach is based on the ReaxFF reactive force field. The role of temperature and pH of the acidic solution on the degradation rate of polyamide polymers is studied at the nanometer scale. The simulation results show that higher temperatures and acidic condition eventuate in the breaking of more bonds within the backbone of polymer chains.