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Playing with process conditions to increase the industrial sustainability of poly(lactic acid)-based materials

Kyann De Smit (UGent) , Yoshi Marien (UGent) , Paul Van Steenberge (UGent) , Dagmar D'hooge (UGent) and Mariya Edeleva (UGent)
(2023) REACTION CHEMISTRY & ENGINEERING. 8(7). p.1598-1612
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Abstract
Polylactic acid (PLA) is an important polymer for the replacement of oil-based polymers in the biomedical field as well as for degradable single use polymeric materials. To fully exploit the potential of this sustainable polymer in our society either physical (blending) or chemical (e.g. crosslinking) modification is desired. Many experimental studies exist regarding PLA mechanical or thermal property enhancement, but the (time dependent) molecular scale information is largely lacking. In the present work, it is demonstrated that coupled matrix-based Monte Carlo simulations allow understanding of which molecules are modified and how, selecting the PLA chemical modification route to highlight the in silico design potential. Model validation is performed for two case studies: (i) PLA modification with conventional radical initiator (benzyl peroxide; BPO) in the absence and presence of crosslinking agent (CA) pentane-1,5 diyl diacrylate (PDA) and (ii) PLA modification via gamma-irradiation. Specific emphasis is on obtaining a better understanding of the impact of the viscous melt conditions on the reaction outcome, either favoring crosslinking or lowering the chain length via beta-scission. It is illustrated that optimal melt reaction conditions exist to obtain a given molecular scale driven PLA chemical modification pathway. The most effective approach is in this context a tuned initial CA concentration. The present work contributes to the enlargement of the application range for PLA, as more dedicated molecular control will enable the production of PLA with sufficiently high melt strengths, acceptable brittleness degrees, and sufficiently high crystallization rates.
Keywords
Fluid Flow and Transfer Processes, Process Chemistry and Technology, Chemical Engineering (miscellaneous), Chemistry (miscellaneous), Catalysis, SOLID-STATE POLYCONDENSATION, ELECTRON-BEAM IRRADIATION, RADICAL, POLYMERIZATION, POLY(L-LACTIC ACID), MELT RHEOLOGY, DIFFUSION-COEFFICIENTS, OPENING POLYMERIZATION, BIODEGRADABLE POLYMERS, REACTIVE EXTRUSION, MALEIC-ANHYDRIDE

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Citation

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MLA
De Smit, Kyann, et al. “Playing with Process Conditions to Increase the Industrial Sustainability of Poly(Lactic Acid)-Based Materials.” REACTION CHEMISTRY & ENGINEERING, vol. 8, no. 7, 2023, pp. 1598–612, doi:10.1039/d2re00577h.
APA
De Smit, K., Marien, Y., Van Steenberge, P., D’hooge, D., & Edeleva, M. (2023). Playing with process conditions to increase the industrial sustainability of poly(lactic acid)-based materials. REACTION CHEMISTRY & ENGINEERING, 8(7), 1598–1612. https://doi.org/10.1039/d2re00577h
Chicago author-date
De Smit, Kyann, Yoshi Marien, Paul Van Steenberge, Dagmar D’hooge, and Mariya Edeleva. 2023. “Playing with Process Conditions to Increase the Industrial Sustainability of Poly(Lactic Acid)-Based Materials.” REACTION CHEMISTRY & ENGINEERING 8 (7): 1598–1612. https://doi.org/10.1039/d2re00577h.
Chicago author-date (all authors)
De Smit, Kyann, Yoshi Marien, Paul Van Steenberge, Dagmar D’hooge, and Mariya Edeleva. 2023. “Playing with Process Conditions to Increase the Industrial Sustainability of Poly(Lactic Acid)-Based Materials.” REACTION CHEMISTRY & ENGINEERING 8 (7): 1598–1612. doi:10.1039/d2re00577h.
Vancouver
1.
De Smit K, Marien Y, Van Steenberge P, D’hooge D, Edeleva M. Playing with process conditions to increase the industrial sustainability of poly(lactic acid)-based materials. REACTION CHEMISTRY & ENGINEERING. 2023;8(7):1598–612.
IEEE
[1]
K. De Smit, Y. Marien, P. Van Steenberge, D. D’hooge, and M. Edeleva, “Playing with process conditions to increase the industrial sustainability of poly(lactic acid)-based materials,” REACTION CHEMISTRY & ENGINEERING, vol. 8, no. 7, pp. 1598–1612, 2023.
@article{01HN33WY1SCNWYDM0GYEWQBZA7,
  abstract     = {{Polylactic acid (PLA) is an important polymer for the replacement of oil-based polymers in the biomedical field as well as for degradable single use polymeric materials. To fully exploit the potential of this sustainable polymer in our society either physical (blending) or chemical (e.g. crosslinking) modification is desired. Many experimental studies exist regarding PLA mechanical or thermal property enhancement, but the (time dependent) molecular scale information is largely lacking. In the present work, it is demonstrated that coupled matrix-based Monte Carlo simulations allow understanding of which molecules are modified and how, selecting the PLA chemical modification route to highlight the in silico design potential. Model validation is performed for two case studies: (i) PLA modification with conventional radical initiator (benzyl peroxide; BPO) in the absence and presence of crosslinking agent (CA) pentane-1,5 diyl diacrylate (PDA) and (ii) PLA modification via gamma-irradiation. Specific emphasis is on obtaining a better understanding of the impact of the viscous melt conditions on the reaction outcome, either favoring crosslinking or lowering the chain length via beta-scission. It is illustrated that optimal melt reaction conditions exist to obtain a given molecular scale driven PLA chemical modification pathway. The most effective approach is in this context a tuned initial CA concentration. The present work contributes to the enlargement of the application range for PLA, as more dedicated molecular control will enable the production of PLA with sufficiently high melt strengths, acceptable brittleness degrees, and sufficiently high crystallization rates.}},
  author       = {{De Smit, Kyann and Marien, Yoshi and Van Steenberge, Paul and D'hooge, Dagmar and Edeleva, Mariya}},
  issn         = {{2058-9883}},
  journal      = {{REACTION CHEMISTRY & ENGINEERING}},
  keywords     = {{Fluid Flow and Transfer Processes,Process Chemistry and Technology,Chemical Engineering (miscellaneous),Chemistry (miscellaneous),Catalysis,SOLID-STATE POLYCONDENSATION,ELECTRON-BEAM IRRADIATION,RADICAL,POLYMERIZATION,POLY(L-LACTIC ACID),MELT RHEOLOGY,DIFFUSION-COEFFICIENTS,OPENING POLYMERIZATION,BIODEGRADABLE POLYMERS,REACTIVE EXTRUSION,MALEIC-ANHYDRIDE}},
  language     = {{eng}},
  number       = {{7}},
  pages        = {{1598--1612}},
  title        = {{Playing with process conditions to increase the industrial sustainability of poly(lactic acid)-based materials}},
  url          = {{http://doi.org/10.1039/d2re00577h}},
  volume       = {{8}},
  year         = {{2023}},
}

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