Packing coefficient determining the packing density difference of CHON-containing isomers
Packing density is a basic property of substances and acts as one of important decisive factors of service performances. This work focuses upon the determining factors of packing density at the premise of CHON-containing isomers with the same chemical composition. It is found that, for a group of CH...
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| Format: | Article |
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KeAi Communications Co. Ltd.
2025-06-01
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| Series: | Energetic Materials Frontiers |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2666647224000058 |
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| author | Yao-yao Linghu Chao-yang Zhang |
| author_facet | Yao-yao Linghu Chao-yang Zhang |
| author_sort | Yao-yao Linghu |
| collection | DOAJ |
| description | Packing density is a basic property of substances and acts as one of important decisive factors of service performances. This work focuses upon the determining factors of packing density at the premise of CHON-containing isomers with the same chemical composition. It is found that, for a group of CHON-containing isomers, the molecular densities vary much less than the packing coefficients and packing densities, regardless a significant difference of molecular structure therein. Thus, packing coefficient governs packing density, and strategy based on data analysis for elevating it is proposed, such as the introduction of strong and dense hydrogen bonds and the formation of internal salt. Additionally, C=O is beneficial for increasing packing density while reducing energy release, and thus can hardly be considered in energetics. Hopefully, this work will deepen the understanding of packing density and offer a new avenue for designing high energy compounds. |
| format | Article |
| id | doaj-art-18b8fa5dea44466fbdc44c5841fb611a |
| institution | Matheson Library |
| issn | 2666-6472 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | KeAi Communications Co. Ltd. |
| record_format | Article |
| series | Energetic Materials Frontiers |
| spelling | doaj-art-18b8fa5dea44466fbdc44c5841fb611a2025-07-15T04:16:25ZengKeAi Communications Co. Ltd.Energetic Materials Frontiers2666-64722025-06-0162166176Packing coefficient determining the packing density difference of CHON-containing isomersYao-yao Linghu0Chao-yang Zhang1Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P. O. Box 919-311, Mianyang, Sichuan, 621900, China; School of Materials Science and Engineering, North University of China, Taiyuan, 030051, ChinaInstitute of Chemical Materials, China Academy of Engineering Physics (CAEP), P. O. Box 919-311, Mianyang, Sichuan, 621900, China; Beijing Computational Science Research Center, Beijing, 100193, China; Corresponding author. Institute of Chemical Materials, China Academy of Engineering Physics (CAEP), P. O. Box 919-311, Mianyang, Sichuan, 621900, China.Packing density is a basic property of substances and acts as one of important decisive factors of service performances. This work focuses upon the determining factors of packing density at the premise of CHON-containing isomers with the same chemical composition. It is found that, for a group of CHON-containing isomers, the molecular densities vary much less than the packing coefficients and packing densities, regardless a significant difference of molecular structure therein. Thus, packing coefficient governs packing density, and strategy based on data analysis for elevating it is proposed, such as the introduction of strong and dense hydrogen bonds and the formation of internal salt. Additionally, C=O is beneficial for increasing packing density while reducing energy release, and thus can hardly be considered in energetics. Hopefully, this work will deepen the understanding of packing density and offer a new avenue for designing high energy compounds.http://www.sciencedirect.com/science/article/pii/S2666647224000058Packing densityPacking coefficientIsomersEnergetic materialsHydrogen bonds |
| spellingShingle | Yao-yao Linghu Chao-yang Zhang Packing coefficient determining the packing density difference of CHON-containing isomers Energetic Materials Frontiers Packing density Packing coefficient Isomers Energetic materials Hydrogen bonds |
| title | Packing coefficient determining the packing density difference of CHON-containing isomers |
| title_full | Packing coefficient determining the packing density difference of CHON-containing isomers |
| title_fullStr | Packing coefficient determining the packing density difference of CHON-containing isomers |
| title_full_unstemmed | Packing coefficient determining the packing density difference of CHON-containing isomers |
| title_short | Packing coefficient determining the packing density difference of CHON-containing isomers |
| title_sort | packing coefficient determining the packing density difference of chon containing isomers |
| topic | Packing density Packing coefficient Isomers Energetic materials Hydrogen bonds |
| url | http://www.sciencedirect.com/science/article/pii/S2666647224000058 |
| work_keys_str_mv | AT yaoyaolinghu packingcoefficientdeterminingthepackingdensitydifferenceofchoncontainingisomers AT chaoyangzhang packingcoefficientdeterminingthepackingdensitydifferenceofchoncontainingisomers |