A reactive molecular dynamics simulation of hydrolysis degradation in polyamide polymers

Behrouz Arash; Barend J. Thijsse; Alessandro Pecenko; Angelo Simone

A reactive molecular dynamics simulation of hydrolysis degradation in polyamide polymers

Behrouz Arash, Barend J. Thijsse, Alessandro Pecenko, Angelo Simone

Applied Mechanics

Research output: Contribution to conference › Abstract › Scientific

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.

Original language	English
Number of pages	1
Publication status	Published - 2016
Event	17th European Conference on Composite Materials, ECCM 2016 - Munich, Germany Duration: 26 Jun 2016 → 30 Jun 2016 Conference number: 17 http://www.eccm17.org/

Conference

Conference	17th European Conference on Composite Materials, ECCM 2016
Abbreviated title	ECCM 2016
Country/Territory	Germany
City	Munich
Period	26/06/16 → 30/06/16
Internet address	http://www.eccm17.org/

Keywords

Degradation
Hydrolysis
Polymer matrix materials
Reactive molecular simulations

Cite this

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title = "A reactive molecular dynamics simulation of hydrolysis degradation in polyamide polymers",

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.",

keywords = "Degradation, Hydrolysis, Polymer matrix materials, Reactive molecular simulations",

author = "Behrouz Arash and Thijsse, {Barend J.} and Alessandro Pecenko and Angelo Simone",

year = "2016",

language = "English",

note = "17th European Conference on Composite Materials, ECCM 2016, ECCM 2016 ; Conference date: 26-06-2016 Through 30-06-2016",

url = "http://www.eccm17.org/",

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TY - CONF

T1 - A reactive molecular dynamics simulation of hydrolysis degradation in polyamide polymers

AU - Arash, Behrouz

AU - Thijsse, Barend J.

AU - Pecenko, Alessandro

AU - Simone, Angelo

N1 - Conference code: 17

PY - 2016

Y1 - 2016

N2 - 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.

AB - 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.

KW - Degradation

KW - Hydrolysis

KW - Polymer matrix materials

KW - Reactive molecular simulations

UR - http://www.scopus.com/inward/record.url?scp=85017672982&partnerID=8YFLogxK

M3 - Abstract

T2 - 17th European Conference on Composite Materials, ECCM 2016

Y2 - 26 June 2016 through 30 June 2016

ER -

A reactive molecular dynamics simulation of hydrolysis degradation in polyamide polymers

Abstract

Conference

Keywords

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