Impact of Solvents on the Crystal Morphology of CL-20/TFAZ Cocrystals: A Predictive Study
The cocrystallization technique has been widely applied in the fields of energetic materials (EMs) to settle the inherent trade-off between high energy and low sensitivity in current high-energy molecules. Despite its widespread application, the mechanistic understanding of cocrystals growing from s...
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MDPI AG
2025-02-01
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| author | Yuanyuan Sun Le Yu Yichen Wang Nian-Tzu Suen |
| author_facet | Yuanyuan Sun Le Yu Yichen Wang Nian-Tzu Suen |
| author_sort | Yuanyuan Sun |
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| description | The cocrystallization technique has been widely applied in the fields of energetic materials (EMs) to settle the inherent trade-off between high energy and low sensitivity in current high-energy molecules. Despite its widespread application, the mechanistic understanding of cocrystals growing from solutions remains largely underexplored. This paper presents a mechanistic model grounded in the spiral growth mechanism to predict the crystal morphologies of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) and 7H-trifurazano [3,4-b:3′,4′-f:3″,4″-d]azepine (TFAZ) cocrystals. In this model, it was assumed that CL-20 and TFAZ molecules incorporated into the crystal lattice simultaneously from solution as preformed growth units. The binding energies between the CL-20 molecule and TFAZ molecule were calculated to determine the most potential growth units. The predicted morphologies closely align with the experimental determinations supporting the model’s validity. Furthermore, the study found that the crystal habits were significantly influenced by the choice of solvents, due to variations in interfacial energetics affecting the growth process. |
| format | Article |
| id | doaj-art-63bcf424f2ce421d85cb899f6a44c0c8 |
| institution | Kabale University |
| issn | 2673-6918 |
| language | English |
| publishDate | 2025-02-01 |
| publisher | MDPI AG |
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| series | Compounds |
| spelling | doaj-art-63bcf424f2ce421d85cb899f6a44c0c82025-08-20T03:43:21ZengMDPI AGCompounds2673-69182025-02-0151610.3390/compounds5010006Impact of Solvents on the Crystal Morphology of CL-20/TFAZ Cocrystals: A Predictive StudyYuanyuan Sun0Le Yu1Yichen Wang2Nian-Tzu Suen3Institute of Innovation Materials and Energy, College of Chemistry & Chemical Engineering, Yangzhou University, Yangzhou 225002, ChinaKey Laboratory of Synthetic and Nature Functional Molecule of the Ministry of Education, Department of Chemistry & Materials Science, Northwest University, Xi’an 710069, ChinaInstitute of Innovation Materials and Energy, College of Chemistry & Chemical Engineering, Yangzhou University, Yangzhou 225002, ChinaInstitute of Innovation Materials and Energy, College of Chemistry & Chemical Engineering, Yangzhou University, Yangzhou 225002, ChinaThe cocrystallization technique has been widely applied in the fields of energetic materials (EMs) to settle the inherent trade-off between high energy and low sensitivity in current high-energy molecules. Despite its widespread application, the mechanistic understanding of cocrystals growing from solutions remains largely underexplored. This paper presents a mechanistic model grounded in the spiral growth mechanism to predict the crystal morphologies of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) and 7H-trifurazano [3,4-b:3′,4′-f:3″,4″-d]azepine (TFAZ) cocrystals. In this model, it was assumed that CL-20 and TFAZ molecules incorporated into the crystal lattice simultaneously from solution as preformed growth units. The binding energies between the CL-20 molecule and TFAZ molecule were calculated to determine the most potential growth units. The predicted morphologies closely align with the experimental determinations supporting the model’s validity. Furthermore, the study found that the crystal habits were significantly influenced by the choice of solvents, due to variations in interfacial energetics affecting the growth process.https://www.mdpi.com/2673-6918/5/1/6crystal growthspiral growth mechanismperiodic bond chainsgrowth unitmechanistic modeling |
| spellingShingle | Yuanyuan Sun Le Yu Yichen Wang Nian-Tzu Suen Impact of Solvents on the Crystal Morphology of CL-20/TFAZ Cocrystals: A Predictive Study Compounds crystal growth spiral growth mechanism periodic bond chains growth unit mechanistic modeling |
| title | Impact of Solvents on the Crystal Morphology of CL-20/TFAZ Cocrystals: A Predictive Study |
| title_full | Impact of Solvents on the Crystal Morphology of CL-20/TFAZ Cocrystals: A Predictive Study |
| title_fullStr | Impact of Solvents on the Crystal Morphology of CL-20/TFAZ Cocrystals: A Predictive Study |
| title_full_unstemmed | Impact of Solvents on the Crystal Morphology of CL-20/TFAZ Cocrystals: A Predictive Study |
| title_short | Impact of Solvents on the Crystal Morphology of CL-20/TFAZ Cocrystals: A Predictive Study |
| title_sort | impact of solvents on the crystal morphology of cl 20 tfaz cocrystals a predictive study |
| topic | crystal growth spiral growth mechanism periodic bond chains growth unit mechanistic modeling |
| url | https://www.mdpi.com/2673-6918/5/1/6 |
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