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Article

Predicting the Mechanical Response of Polyhydroxyalkanoate Biopolymers Using Molecular Dynamics Simulations

1
Los Alamos National Laboratory, Materials Science and Technology Division, Los Alamos, NM 87545, USA
2
Los Alamos National Laboratory, Chemistry Division, Los Alamos, NM 87545, USA
3
Los Alamos National Laboratory, Bioscience Division, Los Alamos, NM 87545, USA
*
Author to whom correspondence should be addressed.
Academic Editors: Riccardo Concu, Michael González-Durruthy and Brian J. Edwards
Polymers 2022, 14(2), 345; https://doi.org/10.3390/polym14020345
Received: 11 December 2021 / Revised: 30 December 2021 / Accepted: 7 January 2022 / Published: 17 January 2022
(This article belongs to the Special Issue Computational Modeling of Polymers)
Polyhydroxyalkanoates (PHAs) have emerged as a promising class of biosynthesizable, biocompatible, and biodegradable polymers to replace petroleum-based plastics for addressing the global plastic pollution problem. Although PHAs offer a wide range of chemical diversity, the structure–property relationships in this class of polymers remain poorly established. In particular, the available experimental data on the mechanical properties is scarce. In this contribution, we have used molecular dynamics simulations employing a recently developed forcefield to predict chemical trends in mechanical properties of PHAs. Specifically, we make predictions for Young’s modulus, and yield stress for a wide range of PHAs that exhibit varying lengths of backbone and side chains as well as different side chain functional groups. Deformation simulations were performed at six different strain rates and six different temperatures to elucidate their influence on the mechanical properties. Our results indicate that Young’s modulus and yield stress decrease systematically with increase in the number of carbon atoms in the side chain as well as in the polymer backbone. In addition, we find that the mechanical properties were strongly correlated with the chemical nature of the functional group. The functional groups that enhance the interchain interactions lead to an enhancement in both the Young’s modulus and yield stress. Finally, we applied the developed methodology to study composition-dependence of the mechanical properties for a selected set of binary and ternary copolymers. Overall, our work not only provides insights into rational design rules for tailoring mechanical properties in PHAs, but also opens up avenues for future high throughput atomistic simulation studies geared towards identifying functional PHA polymer candidates for targeted applications. View Full-Text
Keywords: PHAs; atomistic simulations; polymer design; property predictions; chemical trends PHAs; atomistic simulations; polymer design; property predictions; chemical trends
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MDPI and ACS Style

Bejagam, K.K.; Gupta, N.S.; Lee, K.-S.; Iverson, C.N.; Marrone, B.L.; Pilania, G. Predicting the Mechanical Response of Polyhydroxyalkanoate Biopolymers Using Molecular Dynamics Simulations. Polymers 2022, 14, 345. https://doi.org/10.3390/polym14020345

AMA Style

Bejagam KK, Gupta NS, Lee K-S, Iverson CN, Marrone BL, Pilania G. Predicting the Mechanical Response of Polyhydroxyalkanoate Biopolymers Using Molecular Dynamics Simulations. Polymers. 2022; 14(2):345. https://doi.org/10.3390/polym14020345

Chicago/Turabian Style

Bejagam, Karteek K., Nevin S. Gupta, Kwan-Soo Lee, Carl N. Iverson, Babetta L. Marrone, and Ghanshyam Pilania. 2022. "Predicting the Mechanical Response of Polyhydroxyalkanoate Biopolymers Using Molecular Dynamics Simulations" Polymers 14, no. 2: 345. https://doi.org/10.3390/polym14020345

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