Molecular Dynamics Simulations of Water in Poly(L-lactic acid) Matrix

Terttu Hukka; Kalle Tuomi; Mikko Karttunen

Abstrakti

Poly(lactic acid) (PLA) is one of the most commonly studied [1] bio-based and biodegradable [2] polymer, which can be used in medical devices and also as a substitute for fossil-based thermoplastic polymers in certain applications. Water is known to help biodegradation, but it also simultaneously deteriorates mechanical properties of PLA. The details of the chemistry involved in the PLA–water interaction and the changes of the material properties are still not
thoroughly clear in literature.

In this work, we use molecular dynamics (MD) simulations to investigate the poly(L-lactic acid) (PLLA)–water interactions at three different water concentrations. For PLLA, we use the model of Glova et al. [3]. Water is known to act in a manner of a plasticizer in various polymers lowering the glass transition temperature (Tg) [4]. We determine the effect of water on various
PLLA properties, and in this study present the Tg–composition dependency. We compare our simulation results with the available predictive, theoretically and empirically derived mixing models, such as Fox and Gordon–Taylor, and also with experimental results reported in literature for related poly(D,L-lactic acid) (PDLLA)–water systems [5,6].

[1] T. Casalini. 3 - Bioresorbability of Polymers: Chemistry, Mechanisms, and Modeling. In Bioresorbable Polymers for Biomedical Applications. G. Perale, J. Hilborn, Eds., Woodhead Publishing, 2017, 65–83.

[2] A. S. Luyt, S. S. Malik. 16 - Can Biodegradable Plastics Solve Plastic Solid Waste Accumulation? In: Plastics Design Library, Plastics to Energy: Fuel, Chemicals, and Sustainability Implications. S. M. Al-Salem, Ed., William Andrew Publishing, 2019, 403–423.

[3] A. D. Glova, S. G. Falkovich, D. I. Dmitrienko, A. V. Lyulin, S. V. Larin, V. M.
Nazarychev, M. Karttunen, S. V. Lyulin, Macromolecules 2018, 51, 552–563.

[4] B. C. Hancock, G. Zograﬁ. Pharm. Res. 1994, 11, 471–477.

[5] J. S. Sharp, J. A. Forrest, R. A. L. Jones. Macromolecules 2001, 34, 8752–8760.

[6] K. Paakinaho, T. I. Hukka, T. Kastinen, M. Kellomäki. J. Appl. Polym. Sci. 2013, 130, 4209–4218.

Alkuperäiskieli	Englanti
Sivut	6
Sivumäärä	1
Tila	Julkaistu - 11 toukok. 2023
OKM-julkaisutyyppi	Ei OKM-tyyppiä
Tapahtuma	Computational Chemistry Days 2023. - University of Oulu, Oulu, Suomi Kesto: 11 toukok. 2023 → 12 toukok. 2023 https://cc.oulu.fi/~nmrwww/ccd23/program.html

Conference

Conference	Computational Chemistry Days 2023.
Maa/Alue	Suomi
Kaupunki	Oulu
Ajanjakso	11/05/23 → 12/05/23
www-osoite	https://cc.oulu.fi/~nmrwww/ccd23/program.html

!!ASJC Scopus subject areas

Yleinen kemia
Yleinen fysiikka ja tähtitiede
Yleinen ympäristötiede

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Siteeraa tätä

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title = "Molecular Dynamics Simulations of Water in Poly(L-lactic acid) Matrix",

abstract = "Poly(lactic acid) (PLA) is one of the most commonly studied [1] bio-based and biodegradable [2] polymer, which can be used in medical devices and also as a substitute for fossil-based thermoplastic polymers in certain applications. Water is known to help biodegradation, but it also simultaneously deteriorates mechanical properties of PLA. The details of the chemistry involved in the PLA–water interaction and the changes of the material properties are still not thoroughly clear in literature. In this work, we use molecular dynamics (MD) simulations to investigate the poly(L-lactic acid) (PLLA)–water interactions at three different water concentrations. For PLLA, we use the model of Glova et al. [3]. Water is known to act in a manner of a plasticizer in various polymers lowering the glass transition temperature (Tg) [4]. We determine the effect of water on various PLLA properties, and in this study present the Tg–composition dependency. We compare our simulation results with the available predictive, theoretically and empirically derived mixing models, such as Fox and Gordon–Taylor, and also with experimental results reported in literature for related poly(D,L-lactic acid) (PDLLA)–water systems [5,6].[1] T. Casalini. 3 - Bioresorbability of Polymers: Chemistry, Mechanisms, and Modeling. In Bioresorbable Polymers for Biomedical Applications. G. Perale, J. Hilborn, Eds., Woodhead Publishing, 2017, 65–83. [2] A. S. Luyt, S. S. Malik. 16 - Can Biodegradable Plastics Solve Plastic Solid Waste Accumulation? In: Plastics Design Library, Plastics to Energy: Fuel, Chemicals, and Sustainability Implications. S. M. Al-Salem, Ed., William Andrew Publishing, 2019, 403–423. [3] A. D. Glova, S. G. Falkovich, D. I. Dmitrienko, A. V. Lyulin, S. V. Larin, V. M. Nazarychev, M. Karttunen, S. V. Lyulin, Macromolecules 2018, 51, 552–563. [4] B. C. Hancock, G. Zograﬁ. Pharm. Res. 1994, 11, 471–477. [5] J. S. Sharp, J. A. Forrest, R. A. L. Jones. Macromolecules 2001, 34, 8752–8760. [6] K. Paakinaho, T. I. Hukka, T. Kastinen, M. Kellom{\"a}ki. J. Appl. Polym. Sci. 2013, 130, 4209–4218.",

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T1 - Molecular Dynamics Simulations of Water in Poly(L-lactic acid) Matrix

AU - Hukka, Terttu

AU - Tuomi, Kalle

AU - Karttunen, Mikko

PY - 2023/5/11

Y1 - 2023/5/11

N2 - Poly(lactic acid) (PLA) is one of the most commonly studied [1] bio-based and biodegradable [2] polymer, which can be used in medical devices and also as a substitute for fossil-based thermoplastic polymers in certain applications. Water is known to help biodegradation, but it also simultaneously deteriorates mechanical properties of PLA. The details of the chemistry involved in the PLA–water interaction and the changes of the material properties are still not thoroughly clear in literature. In this work, we use molecular dynamics (MD) simulations to investigate the poly(L-lactic acid) (PLLA)–water interactions at three different water concentrations. For PLLA, we use the model of Glova et al. [3]. Water is known to act in a manner of a plasticizer in various polymers lowering the glass transition temperature (Tg) [4]. We determine the effect of water on various PLLA properties, and in this study present the Tg–composition dependency. We compare our simulation results with the available predictive, theoretically and empirically derived mixing models, such as Fox and Gordon–Taylor, and also with experimental results reported in literature for related poly(D,L-lactic acid) (PDLLA)–water systems [5,6].[1] T. Casalini. 3 - Bioresorbability of Polymers: Chemistry, Mechanisms, and Modeling. In Bioresorbable Polymers for Biomedical Applications. G. Perale, J. Hilborn, Eds., Woodhead Publishing, 2017, 65–83. [2] A. S. Luyt, S. S. Malik. 16 - Can Biodegradable Plastics Solve Plastic Solid Waste Accumulation? In: Plastics Design Library, Plastics to Energy: Fuel, Chemicals, and Sustainability Implications. S. M. Al-Salem, Ed., William Andrew Publishing, 2019, 403–423. [3] A. D. Glova, S. G. Falkovich, D. I. Dmitrienko, A. V. Lyulin, S. V. Larin, V. M. Nazarychev, M. Karttunen, S. V. Lyulin, Macromolecules 2018, 51, 552–563. [4] B. C. Hancock, G. Zograﬁ. Pharm. Res. 1994, 11, 471–477. [5] J. S. Sharp, J. A. Forrest, R. A. L. Jones. Macromolecules 2001, 34, 8752–8760. [6] K. Paakinaho, T. I. Hukka, T. Kastinen, M. Kellomäki. J. Appl. Polym. Sci. 2013, 130, 4209–4218.

AB - Poly(lactic acid) (PLA) is one of the most commonly studied [1] bio-based and biodegradable [2] polymer, which can be used in medical devices and also as a substitute for fossil-based thermoplastic polymers in certain applications. Water is known to help biodegradation, but it also simultaneously deteriorates mechanical properties of PLA. The details of the chemistry involved in the PLA–water interaction and the changes of the material properties are still not thoroughly clear in literature. In this work, we use molecular dynamics (MD) simulations to investigate the poly(L-lactic acid) (PLLA)–water interactions at three different water concentrations. For PLLA, we use the model of Glova et al. [3]. Water is known to act in a manner of a plasticizer in various polymers lowering the glass transition temperature (Tg) [4]. We determine the effect of water on various PLLA properties, and in this study present the Tg–composition dependency. We compare our simulation results with the available predictive, theoretically and empirically derived mixing models, such as Fox and Gordon–Taylor, and also with experimental results reported in literature for related poly(D,L-lactic acid) (PDLLA)–water systems [5,6].[1] T. Casalini. 3 - Bioresorbability of Polymers: Chemistry, Mechanisms, and Modeling. In Bioresorbable Polymers for Biomedical Applications. G. Perale, J. Hilborn, Eds., Woodhead Publishing, 2017, 65–83. [2] A. S. Luyt, S. S. Malik. 16 - Can Biodegradable Plastics Solve Plastic Solid Waste Accumulation? In: Plastics Design Library, Plastics to Energy: Fuel, Chemicals, and Sustainability Implications. S. M. Al-Salem, Ed., William Andrew Publishing, 2019, 403–423. [3] A. D. Glova, S. G. Falkovich, D. I. Dmitrienko, A. V. Lyulin, S. V. Larin, V. M. Nazarychev, M. Karttunen, S. V. Lyulin, Macromolecules 2018, 51, 552–563. [4] B. C. Hancock, G. Zograﬁ. Pharm. Res. 1994, 11, 471–477. [5] J. S. Sharp, J. A. Forrest, R. A. L. Jones. Macromolecules 2001, 34, 8752–8760. [6] K. Paakinaho, T. I. Hukka, T. Kastinen, M. Kellomäki. J. Appl. Polym. Sci. 2013, 130, 4209–4218.

UR - https://cc.oulu.fi/~nmrwww/ccd23/program.html

M3 - Abstract

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T2 - Computational Chemistry Days 2023.

Y2 - 11 May 2023 through 12 May 2023

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