Influence of density and environmental factors on decomposition kinetics of amorphous polylactide - Reactive molecular dynamics studies

Andrzej Młyniec , Martyna Ekiert , Tadeusz Uhl , Anna Morawska-Chochół

Abstract

In this work, we investigate the influence of the surrounding environment and the initial density on the decomposition kinetics of polylactide (PLA). The decomposition of the amorphous PLA was investigated by means of reactive molecular dynamics simulations. A computational model simulates the decomposition of PLA polymer inside the bulk, due to the assumed lack of removal of reaction products from the polymer matrix. We tracked the temperature dependency of the water and carbon monoxide production to extract the activation energy of thermal decomposition of PLA. We found that an increased density results in decreased activation energy of decomposition by about 50%. Moreover, initiation of decomposition of the amorphous PLA is followed by a rapid decline in activation energy caused by reaction products which accelerates the hydrolysis of esters. The addition of water molecules decreases initial energy of activation as well as accelerates the decomposition process. Additionally, we have investigated the dependency of density on external loading. Comparison of pressures needed to obtain assumed densities shows that this relationship is bilinear and the slope changes around a density equal to 1.3g/cm(3). The conducted analyses provide an insight into the thermal decomposition process of the amorphous phase of PLA, which is particularly susceptible to decomposition in amorphous and semi-crystalline PLA polymers.
Author Andrzej Młyniec
Andrzej Młyniec,,
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, Martyna Ekiert
Martyna Ekiert,,
-
, Tadeusz Uhl WT
Tadeusz Uhl,,
- Faculty of Transport
, Anna Morawska-Chochół
Anna Morawska-Chochół,,
-
Journal seriesJournal of Molecular Graphics & Modelling, ISSN 1093-3263
Issue year2016
Vol67
Pages54-61
Publication size in sheets0.5
Keywords in EnglishDecomposition; PLA; Polylactide; Reaction kinetics; Reactive molecular dynamics; ReaxFF
Languageen angielski
Score (nominal)25
ScoreMinisterial score = 25.0, 28-11-2017, ArticleFromJournal
Ministerial score (2013-2016) = 25.0, 28-11-2017, ArticleFromJournal
Publication indicators WoS Impact Factor: 2016 = 1.754 (2) - 2016=1.813 (5)
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