Cooling-Rate Computer Simulations for the Description of Crystallization of Organic Phase-Change Materials
Abstract
:1. Introduction
2. Results and Discussion
2.1. Crystallization and Thermophysical Properties
2.2. Translational and Orientational Mobility
2.3. Structural Properties of Crystalline Samples
3. Methods and Materials
4. Conclusions
Supplementary Materials
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
Nomenclature
References
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Tc, K | ΔHc, kJ/mol | χH | |
---|---|---|---|
γc = 6 × 109 K/min | 332 ± 2 | 72.7 ± 1.0 | 0.91 ± 0.01 |
γc = 6 × 1010 K/min | 317 ± 2 | 68.6 ± 0.9 | 0.85 ± 0.01 |
γc = 1.2 × 1011 K/min | 312 ± 3 | 63.9 ± 1.0 | 0.80 ± 0.01 |
γc = 6 × 1011 K/min | 289 ± 3 | 29.2 ± 1.0 | 0.36 ± 0.01 |
γc = 1.2 × 1012 K/min | 280 ± 2 | 14.9 ± 1.0 | 0.19 ± 0.01 |
Experiment [1] | 310 | – | – |
Experiment [7], γc = 2.5 × 10−2 K/min | – | 70.6 | 0.88 |
Experiment [7], γc = 5 × 10−2 K/min | – | 70.1 | 0.87 |
Experiment [7], γc = 10−1 K/min | – | 68.1 | 0.85 |
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Nazarychev, V.M.; Glova, A.D.; Larin, S.V.; Lyulin, A.V.; Lyulin, S.V.; Gurtovenko, A.A. Cooling-Rate Computer Simulations for the Description of Crystallization of Organic Phase-Change Materials. Int. J. Mol. Sci. 2022, 23, 14576. https://doi.org/10.3390/ijms232314576
Nazarychev VM, Glova AD, Larin SV, Lyulin AV, Lyulin SV, Gurtovenko AA. Cooling-Rate Computer Simulations for the Description of Crystallization of Organic Phase-Change Materials. International Journal of Molecular Sciences. 2022; 23(23):14576. https://doi.org/10.3390/ijms232314576
Chicago/Turabian StyleNazarychev, Victor M., Artyom D. Glova, Sergey V. Larin, Alexey V. Lyulin, Sergey V. Lyulin, and Andrey A. Gurtovenko. 2022. "Cooling-Rate Computer Simulations for the Description of Crystallization of Organic Phase-Change Materials" International Journal of Molecular Sciences 23, no. 23: 14576. https://doi.org/10.3390/ijms232314576