Effects of Different Guests on Pyrolysis Mechanism of α-CL−20/Guest at High Temperatures by Reactive Molecular Dynamics Simulations at High Temperatures
Abstract
:1. Introduction
2. Results and Discussion
2.1. Potential Energy (PE) and Total Energy for CL-20/H2O, CL-20/CO2, CL-20/N2O, CL-20/NH2OH Systems
2.2. Initial Decomposition Stage
2.2.1. Initial Reaction Path of CL-20/Nitrogen-Guest
2.2.2. Effect of Nitrogen-Guest on the k1
2.3. Intermediate Decomposition Stage
2.3.1. Effect of Nitrogen-Guest on the Main Intermediate Products
2.3.2. Effect of Nitrogen-Guest on the k2
2.4. Final Product Evolution Stage
2.4.1. Effect of Nitrogen-Guest on the Final Products
2.4.2. Effect of Nitrogen-Guest on the k3
3. Discussion
4. Computational Methods
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Conflicts of Interest
References
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Host–Guest Crystal | Temperatures | Initial Reaction Paths | Frequency |
---|---|---|---|
CL-20/H2O | 2500 | C6H6O12N12 → C6H6O10N11 + NO2 | 29 |
C6H6O12N12 → C6H5O12N12 + H | 21 | ||
H2O → H + OH | 20 | ||
3000 | C6H6O12N12 → C6H6O10N11 + NO2 | 51 | |
C6H6O12N12 → C6H5O12N12 + H | 31 | ||
H2O → H + OH | 20 | ||
3500 | C6H6O12N12 → C6H6O10N11 + NO2 | 69 | |
C6H6O12N12 → C6H5O12N12 + H | 41 | ||
H2O → H + OH | 27 | ||
CL-20/CO2 | 2500 | C6H6O12N12 → C6H6O10N11 + NO2 | 41 |
C6H6O12N12 → C6H5O12N12 + H | 25 | ||
3000 | C6H6O12N12 → C6H6O10N11 + NO2 | 60 | |
C6H6O12N12 → C6H5O12N12 + H | 38 | ||
3500 | C6H6O12N12 → C6H6O10N11 + NO2 | 65 | |
C6H6O12N12 → C6H5O12N12 + H | 34 | ||
CL-20/N2O | 2500 | C6H6O12N12 → C6H6O10N11 + NO2 | 30 |
C6H6O12N12 → C6H5O12N12 + H | 25 | ||
N2O → N + NO | 5 | ||
N2O → N2 + O | 18 | ||
3000 | C6H6O12N12 → C6H6O10N11 + NO2 | 63 | |
C6H6O12N12 → C6H5O12N12 + H | 31 | ||
N2O → N + NO | 5 | ||
N2O → N2 + O | 34 | ||
3500 | C6H6O12N12 → C6H6O10N11 + NO2 | 77 | |
C6H6O12N12 → C6H5O12N12 + H | 49 | ||
N2O → N + NO | 11 | ||
N2O → N2 + O | 24 | ||
CL-20/NH2OH | 2500 | C6H6O12N12 → C6H6O10N11 + NO2 | 31 |
C6H6O12N12 → C6H5O12N12 + H | 22 | ||
NH2OH → NH2 + OH | 8 | ||
NH2OH → NH2O + H | 11 | ||
3000 | C6H6O12N12 → C6H6O10N11 + NO2 | 41 | |
C6H6O12N12 → C6H5O12N12 + H | 31 | ||
NH2OH → NH2 + OH | 27 | ||
NH2OH → NH2O + H | 15 | ||
3500 | C6H6O12N12 → C6H6O10N11 + NO2 | 69 | |
C6H6O12N12 C6H5O12N12 + H | 48 | ||
C6H6O10N11 → C6H6O8N10 + NO2 | 6 | ||
C6H5O12N12 → C6H5O10N11 + NO2 | 7 | ||
C6H6O12N12 → C6H4O12N12 + 2H | 5 | ||
NH2OH → NH2 + OH | 35 | ||
NH2OH → NH2O + H | 20 |
Host–Guest Crystal | T/K | k1/ps−1 |
---|---|---|
CL-20/H2O | 2500 | 1.417 |
2750 | 1.918 | |
3000 | 2.388 | |
3250 | 2.932 | |
3500 | 3.476 | |
CL-20/CO2 | 2500 | 1.179 |
2750 | 1.745 | |
3000 | 2.131 | |
3250 | 3.075 | |
3500 | 3.984 | |
CL-20/N2O | 2500 | 1.848 |
2750 | 2.344 | |
3000 | 2.839 | |
3250 | 4.357 | |
3500 | 5.653 | |
CL-20/NH2OH | 2500 | 1.434 |
2750 | 2.163 | |
3000 | 2.851 | |
3250 | 3.985 | |
3500 | 4.944 |
Host–Guest Crystal | T/K | Umax | U∞ | ΔUexo | k2/ps−1 |
---|---|---|---|---|---|
CL-20/H2O | 2500 | −1,424,794 | −1,650,929 | 226,135 | 0.1523 |
2750 | −1,413,953 | −1,636,452 | 222,499 | 0.2251 | |
3000 | −1,403,193 | −1,621,948 | 218,755 | 0.2963 | |
3250 | −1,397,567 | −1,606,748 | 209,181 | 0.38057 | |
3500 | −1,384,266 | −1,591,748 | 207,482 | 0.46484 | |
CL-20/CO2 | 2500 | −1,398,845 | −1,630,254 | 231,409 | 0.11404 |
2750 | −1,389,461 | −1,617,052 | 227,591 | 0.17252 | |
3000 | −1,379,278 | −1,603,764 | 224,486 | 0.23059 | |
3250 | −1,3694,15 | −1,589,817 | 220,402 | 0.30645 | |
3500 | −1,359,754 | −1,575,870 | 216,116 | 0.38217 | |
CL-20/N2O | 2500 | −1,381,272 | −1,616,532 | 235,260 | 0.12789 |
2750 | −1,372,536 | −1,602,557 | 230,021 | 0.19377 | |
3000 | −1,363,624 | −1,588,473 | 224,849 | 0.25909 | |
3250 | −1,354,660 | −1,572,699 | 218,039 | 0.35959 | |
3500 | −1,345,497 | −1,556,825 | 211,328 | 0.46010 | |
CL-20/NH2OH | 2500 | −1,403,762 | −1,639,940 | 236,178 | 0.14567 |
2750 | −1,395,173 | −1,625,769 | 230,596 | 0.21743 | |
3000 | −1,385,384 | −1,611,798 | 226,414 | 0.28695 | |
3250 | −1,377,669 | −1,595,917 | 218,248 | 0.378106 | |
3500 | −1,369,830 | −1,580,037 | 210,207 | 0.47146 |
Crystal | Method | a/Å | b/Å | c/Å | ρ/g·cm−3 |
---|---|---|---|---|---|
CL-20/H2O | from CCDC | 9.477 | 13.139 | 23.380 | 2.081 |
ReaxFF-lg | 9.370 | 12.993 | 23.119 | 2.153 | |
CL-20/CO2 | from CCDC | 9.673 | 13.203 | 23.553 | 2.033 |
ReaxFF-lg | 9.467 | 13.167 | 23.489 | 2.049 | |
CL-20/N2O | from CCDC | 9.577 | 13.256 | 23.625 | 2.038 |
ReaxFF-lg | 9.427 | 13.049 | 23.256 | 2.137 | |
CL-20/NH2OH | from CCDC | 9.789 | 13.123 | 23.509 | 2.000 |
ReaxFF-lg | 9.602 | 12.873 | 23.059 | 2.119 |
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Zhou, M.; Luo, J.; Xiang, D. Effects of Different Guests on Pyrolysis Mechanism of α-CL−20/Guest at High Temperatures by Reactive Molecular Dynamics Simulations at High Temperatures. Int. J. Mol. Sci. 2023, 24, 1840. https://doi.org/10.3390/ijms24031840
Zhou M, Luo J, Xiang D. Effects of Different Guests on Pyrolysis Mechanism of α-CL−20/Guest at High Temperatures by Reactive Molecular Dynamics Simulations at High Temperatures. International Journal of Molecular Sciences. 2023; 24(3):1840. https://doi.org/10.3390/ijms24031840
Chicago/Turabian StyleZhou, Mingming, Jing Luo, and Dong Xiang. 2023. "Effects of Different Guests on Pyrolysis Mechanism of α-CL−20/Guest at High Temperatures by Reactive Molecular Dynamics Simulations at High Temperatures" International Journal of Molecular Sciences 24, no. 3: 1840. https://doi.org/10.3390/ijms24031840