Scale-Dependent Miscibility of Polylactide and Polyhydroxybutyrate: Molecular Dynamics Simulations
A D Glova
1
,
S Falkovich
1
,
Daniil I Dmitrienko
2
,
Alexey V. Lyulin
3
,
V M Nazarychev
1
,
Jonathan F. Lovell
1, 4
,
Sergey V. Lyulin
1, 2
Publication type: Journal Article
Publication date: 2017-12-29
scimago Q1
wos Q1
SJR: 1.352
CiteScore: 9.0
Impact factor: 5.2
ISSN: 00249297, 15205835
Materials Chemistry
Organic Chemistry
Inorganic Chemistry
Polymers and Plastics
Abstract
Miscibility of polylactide (PLA) and polyhydroxybutyrate (PHB) is studied by the microsecond atomistic molecular dynamics (MD) simulations for the first time. The model and the simulation protocol were confirmed through comparison of the glass transition temperature (Tg) with experimental data. It was established that PLA and PHB are miscible on the basis of the Flory–Huggins theory. Analysis of the mobilities of PLA and PHB subchains revealed that the blends have two transitions to a glassy state at the length scale of a few Kuhn segments, which is in line with the predictions of the self-concentration model. At the same time at the larger length scale a single transition to a glassy state was observed, suggesting scale dependence of PLA and PHB miscibility. This scale dependence was confirmed through the evaluation of the interchain pair correlation functions.
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Glova A. D. et al. Scale-Dependent Miscibility of Polylactide and Polyhydroxybutyrate: Molecular Dynamics Simulations // Macromolecules. 2017. Vol. 51. No. 2. pp. 552-563.
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Glova A. D., Falkovich S., Dmitrienko D. I., Lyulin A. V., Nazarychev V. M., Lovell J. F., Lyulin S. V. Scale-Dependent Miscibility of Polylactide and Polyhydroxybutyrate: Molecular Dynamics Simulations // Macromolecules. 2017. Vol. 51. No. 2. pp. 552-563.
Cite this
RIS
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TY - JOUR
DO - 10.1021/acs.macromol.7b01640
UR - https://doi.org/10.1021/acs.macromol.7b01640
TI - Scale-Dependent Miscibility of Polylactide and Polyhydroxybutyrate: Molecular Dynamics Simulations
T2 - Macromolecules
AU - Glova, A D
AU - Falkovich, S
AU - Dmitrienko, Daniil I
AU - Lyulin, Alexey V.
AU - Nazarychev, V M
AU - Lovell, Jonathan F.
AU - Lyulin, Sergey V.
PY - 2017
DA - 2017/12/29
PB - American Chemical Society (ACS)
SP - 552-563
IS - 2
VL - 51
SN - 0024-9297
SN - 1520-5835
ER -
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BibTex (up to 50 authors)
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@article{2017_Glova,
author = {A D Glova and S Falkovich and Daniil I Dmitrienko and Alexey V. Lyulin and V M Nazarychev and Jonathan F. Lovell and Sergey V. Lyulin},
title = {Scale-Dependent Miscibility of Polylactide and Polyhydroxybutyrate: Molecular Dynamics Simulations},
journal = {Macromolecules},
year = {2017},
volume = {51},
publisher = {American Chemical Society (ACS)},
month = {dec},
url = {https://doi.org/10.1021/acs.macromol.7b01640},
number = {2},
pages = {552--563},
doi = {10.1021/acs.macromol.7b01640}
}
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MLA
Copy
Glova, A. D., et al. “Scale-Dependent Miscibility of Polylactide and Polyhydroxybutyrate: Molecular Dynamics Simulations.” Macromolecules, vol. 51, no. 2, Dec. 2017, pp. 552-563. https://doi.org/10.1021/acs.macromol.7b01640.