Quantifying the influence of dispersion interactions on the elastic properties of energetic NTO polymorphs
3-Nitro-1,2,4-triazole-5-one (NTO) is a promising energetic compound with high energy and low sensitivity. Herein, the elastic properties of three NTO polymorphs are studied using dispersion-corrected density functional theory. The calculation results of three NTO crystal forms show that C11 is 47–6...
Saved in:
| Main Authors: | , , , , , , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
KeAi Communications Co. Ltd.
2025-06-01
|
| Series: | Energetic Materials Frontiers |
| Subjects: | |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S266664722400085X |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1849718056209612800 |
|---|---|
| author | Jin-ning Hu Xiao-jing Fan Jun-feng Wang Shao-hua Jin Chang-jun Zhao Xiu-tian-feng E Chao-yang Zhang Liang-liang Niu |
| author_facet | Jin-ning Hu Xiao-jing Fan Jun-feng Wang Shao-hua Jin Chang-jun Zhao Xiu-tian-feng E Chao-yang Zhang Liang-liang Niu |
| author_sort | Jin-ning Hu |
| collection | DOAJ |
| description | 3-Nitro-1,2,4-triazole-5-one (NTO) is a promising energetic compound with high energy and low sensitivity. Herein, the elastic properties of three NTO polymorphs are studied using dispersion-corrected density functional theory. The calculation results of three NTO crystal forms show that C11 is 47–64 GPa, and C22 and C33 are 15.8–19 GPa. We show that more than half of the isotropic elasticity of NTO polymorphs arises from the contribution of London dispersion interaction, which is generally considered to be a weak term. Among the polymorphs, β-NTO is demonstrated to be the stiffest and most anisotropic due to the strongest intermolecular electrostatic interactions and hydrogen bonds. Interestingly, the quantification of elasticity anisotropy demonstrates that the London dispersion interactions also contribute to the anisotropy of energetic molecular crystals. These findings facilitate our fundamental understanding of the elastic properties and the structure-property relationships of energetic polymorphs. |
| format | Article |
| id | doaj-art-2c7ae46f0bae432584d704d82bb874e1 |
| institution | DOAJ |
| issn | 2666-6472 |
| language | English |
| publishDate | 2025-06-01 |
| publisher | KeAi Communications Co. Ltd. |
| record_format | Article |
| series | Energetic Materials Frontiers |
| spelling | doaj-art-2c7ae46f0bae432584d704d82bb874e12025-08-20T03:12:28ZengKeAi Communications Co. Ltd.Energetic Materials Frontiers2666-64722025-06-016215616510.1016/j.enmf.2024.11.005Quantifying the influence of dispersion interactions on the elastic properties of energetic NTO polymorphsJin-ning Hu0Xiao-jing Fan1Jun-feng Wang2Shao-hua Jin3Chang-jun Zhao4Xiu-tian-feng E5Chao-yang Zhang6Liang-liang Niu7School of Materials Science and Engineering, Beijing Institute of Technology, Beijing, 100081, ChinaSchool of Materials Science and Engineering, Beijing Institute of Technology, Beijing, 100081, ChinaSchool of Materials Science and Engineering, Beijing Institute of Technology, Beijing, 100081, China; Corresponding author.School of Materials Science and Engineering, Beijing Institute of Technology, Beijing, 100081, ChinaChina Academy of Launch Vehicle Technology, Beijing, 100076, ChinaCollege of Chemistry and Chemical Engineering, Beijing Institute of Technology, Beijing, 100081, ChinaInstitute of Chemical Materials, China Academy of Engineering Physics, Mianyang, 621999, ChinaInstitute of Chemical Materials, China Academy of Engineering Physics, Mianyang, 621999, China; Corresponding author.3-Nitro-1,2,4-triazole-5-one (NTO) is a promising energetic compound with high energy and low sensitivity. Herein, the elastic properties of three NTO polymorphs are studied using dispersion-corrected density functional theory. The calculation results of three NTO crystal forms show that C11 is 47–64 GPa, and C22 and C33 are 15.8–19 GPa. We show that more than half of the isotropic elasticity of NTO polymorphs arises from the contribution of London dispersion interaction, which is generally considered to be a weak term. Among the polymorphs, β-NTO is demonstrated to be the stiffest and most anisotropic due to the strongest intermolecular electrostatic interactions and hydrogen bonds. Interestingly, the quantification of elasticity anisotropy demonstrates that the London dispersion interactions also contribute to the anisotropy of energetic molecular crystals. These findings facilitate our fundamental understanding of the elastic properties and the structure-property relationships of energetic polymorphs.http://www.sciencedirect.com/science/article/pii/S266664722400085XElastic propertiesNTO polymorphsDensity functional theoryLondon dispersion interactionsAnisotropy of crystals |
| spellingShingle | Jin-ning Hu Xiao-jing Fan Jun-feng Wang Shao-hua Jin Chang-jun Zhao Xiu-tian-feng E Chao-yang Zhang Liang-liang Niu Quantifying the influence of dispersion interactions on the elastic properties of energetic NTO polymorphs Energetic Materials Frontiers Elastic properties NTO polymorphs Density functional theory London dispersion interactions Anisotropy of crystals |
| title | Quantifying the influence of dispersion interactions on the elastic properties of energetic NTO polymorphs |
| title_full | Quantifying the influence of dispersion interactions on the elastic properties of energetic NTO polymorphs |
| title_fullStr | Quantifying the influence of dispersion interactions on the elastic properties of energetic NTO polymorphs |
| title_full_unstemmed | Quantifying the influence of dispersion interactions on the elastic properties of energetic NTO polymorphs |
| title_short | Quantifying the influence of dispersion interactions on the elastic properties of energetic NTO polymorphs |
| title_sort | quantifying the influence of dispersion interactions on the elastic properties of energetic nto polymorphs |
| topic | Elastic properties NTO polymorphs Density functional theory London dispersion interactions Anisotropy of crystals |
| url | http://www.sciencedirect.com/science/article/pii/S266664722400085X |
| work_keys_str_mv | AT jinninghu quantifyingtheinfluenceofdispersioninteractionsontheelasticpropertiesofenergeticntopolymorphs AT xiaojingfan quantifyingtheinfluenceofdispersioninteractionsontheelasticpropertiesofenergeticntopolymorphs AT junfengwang quantifyingtheinfluenceofdispersioninteractionsontheelasticpropertiesofenergeticntopolymorphs AT shaohuajin quantifyingtheinfluenceofdispersioninteractionsontheelasticpropertiesofenergeticntopolymorphs AT changjunzhao quantifyingtheinfluenceofdispersioninteractionsontheelasticpropertiesofenergeticntopolymorphs AT xiutianfenge quantifyingtheinfluenceofdispersioninteractionsontheelasticpropertiesofenergeticntopolymorphs AT chaoyangzhang quantifyingtheinfluenceofdispersioninteractionsontheelasticpropertiesofenergeticntopolymorphs AT liangliangniu quantifyingtheinfluenceofdispersioninteractionsontheelasticpropertiesofenergeticntopolymorphs |