Influence of density and environmental factors on decomposition kinetics of amorphous polylactide – Reactive molecular dynamics
PBN-AR
Instytucja
Wydział Inżynierii Mechanicznej i Robotyki (Akademia Górniczo-Hutnicza im. Stanisława Staszica w Krakowie)
Informacje podstawowe
Główny język publikacji
EN
Czasopismo
Journal of Molecular Graphics & Modelling
ISSN
1093-3263
EISSN
1873-4243
Wydawca
Elsevier Science Inc.
DOI
Rok publikacji
2016
Numer zeszytu
Strony od-do
54--61
Numer tomu
67
Link do pełnego tekstu
Identyfikator DOI
Liczba arkuszy
0.57
Autorzy
(liczba autorów: 4)
Pozostali autorzy
+ 2
Słowa kluczowe
EN
polylactide
decomposition
reaction kinetics
PLA
ReaxFF
reactive molecular dynamics
Streszczenia
Język
EN
Treść
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 1.3 g/cm3. 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.
Cechy publikacji
original article
peer-reviewed
Inne
System-identifier
idp:097831
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