A Molecular Dynamics Study of Cyanate Ester Monomer Melt Properties
Abstract
:1. Introduction
2. Methods
2.1. Molecular Dynamics Simulations
2.2. Structural Characterization
2.2.1. Orientational Order Parameter
2.2.2. Torsion
3. Results and Discussion
3.1. Melting of Monomers with 0% Voids
3.2. Dependence of Monomer Melting Temperature on Percentage of Voids
3.3. Structural Characterization
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Monomer | Order Parameter below Tm | Order Parameter above Tm |
---|---|---|
BADCy | 0.515 (300 K) | 0.09 (450 K) |
LECy | 0.41 (250 K) | 0.06 (400 K) |
SiCy-3 | 0.61 (350 K) | 0.06 (500 K) |
SiMCy | 0.24 (300 K) | 0.03 (450 K) |
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Haber, R.T.; Browning, A.R.; Graves, B.R.; Davis, W.P.; Wiggins, J.S. A Molecular Dynamics Study of Cyanate Ester Monomer Melt Properties. Polymers 2022, 14, 1219. https://doi.org/10.3390/polym14061219
Haber RT, Browning AR, Graves BR, Davis WP, Wiggins JS. A Molecular Dynamics Study of Cyanate Ester Monomer Melt Properties. Polymers. 2022; 14(6):1219. https://doi.org/10.3390/polym14061219
Chicago/Turabian StyleHaber, Rebecca T., Andrea R. Browning, Bayleigh R. Graves, William P. Davis, and Jeffrey S. Wiggins. 2022. "A Molecular Dynamics Study of Cyanate Ester Monomer Melt Properties" Polymers 14, no. 6: 1219. https://doi.org/10.3390/polym14061219