Article
Multidisciplinary Sciences
Jie Li, Yubing Liu, Wenqi Ma, Teng Fei, Chunlin He, Siping Pang
Summary: The design and synthesis of energetic compounds with high density, high energy, good thermal stability, and low sensitivities is challenging. In this study, a novel compound BITE-101 is designed and synthesized, which shows superior properties compared to the benchmark explosive HMX. BITE-101 exhibits improved detonation performance, low impact and friction sensitivities, and great potential for practical application as a replacement for HMX.
NATURE COMMUNICATIONS
(2022)
Article
Chemistry, Inorganic & Nuclear
Xiue Jiang, Yalin Yang, Huiying Du, Bo Yang, Pengfei Tang, Bo Wu, Congming Ma
Summary: A new family of nitrogen-rich nitrotriazolate-based energetic compounds with a triazene bridge was synthesized and characterized. These compounds exhibited good thermal stabilities, low sensitivities, high positive heats of formation, and high detonation velocities and pressures. Some of them also showed excellent laser-ignited combustion performance.
DALTON TRANSACTIONS
(2023)
Article
Chemistry, Multidisciplinary
Kejia Li, Wei Huang, Ziwei An, Xiangshuai Wei, Yongxing Tang
Summary: The study has successfully synthesized a promising heat-resistant explosive with high density, detonation velocity, and low impact and friction sensitivities through a simplified synthetic route. Under optimized conditions, scaled-up production of the material with high yield has been achieved, offering bright prospects for industrial production.
CRYSTAL GROWTH & DESIGN
(2021)
Article
Chemistry, Multidisciplinary
Jinhao Zhang, Zhiyuan Jin, Yunlong Xia, Ying Li, Wenjia Hao, Zhicheng Guo, Ying Wang, Rufang Peng, Bo Jin
Summary: pi-Stacking structures have been extensively researched due to their remarkable ability to balance safety and energy in energetic materials. In this study, we designed and synthesized triazole/tetrazole-based energetic compounds with conjugated structures. A pi-stacked energetic inner salt, TzTO center dot H2O, was successfully obtained through a four-step reaction process. Additionally, the compounds exhibited high stability, insensitivity, and good detonation performance, surpassing that of TNT.
Article
Chemistry, Multidisciplinary
Dongshuai Su, Jinxiong Cai, Ping Yin, Siping Pang
Summary: In this study, a highly thermostable energetic compound was synthesized through regioisomeric N-functionalization of an asymmetric pyrazole-triazole backbone. The compound showed effective competition with other N-methyl functionalized nitrogen-rich azoles and low sensitivity to impact and friction, making it a heat-resistant energetic material.
Article
Chemistry, Multidisciplinary
Wen-Shuai Dong, Yong Hu, Zu-jia Lu, Chao Zhang, Xiaowei Wu, Jian-Guo Zhang
Summary: The design of energetic compounds usually focuses on achieving the plane effect to obtain compounds with high density, high thermal stability, and low sensitivity. A four-ring energetic compound was efficiently designed and synthesized by a clever intramolecular cyclization strategy. The compound exhibits excellent performance with good thermal stability, mechanical sensitivity, and positive heat of formation.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Chemistry, Multidisciplinary
Rupeng Bu, Fangbao Jiao, Guangrui Liu, Jingyu Zhao, Chaoyang Zhang
Summary: By categorizing energetic crystals into different types based on their primary constituent parts and interactions in crystals, we have gained a clearer understanding of these compounds, making it easier to comprehend and predict the formation and energy release mechanisms of energetic crystals.
CRYSTAL GROWTH & DESIGN
(2021)
Review
Chemistry, Multidisciplinary
Darren Herweyer, Jaclyn L. Brusso, Muralee Murugesu
Summary: The ever-growing demand for cleaner and higher-performing energetic materials has led to a quest to replace toxic metal-based traditional energetic compounds. This review examines strategies for the design and synthesis of next-generation nitrogen-rich, green primary explosives, focusing on potassium-based energetic salts, metal-free ionic energetic salts, and metal-free covalent energetic materials. Different combinations of nitrogen-rich frameworks and energetic substituents are highlighted for their explosive performance, initiability, safety, and environmental impact, along with key parameters associated with energetic materials.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Engineering, Environmental
Zhaoyang Yin, Wei Huang, Ajay Kumar Chinnam, Jean'ne M. Shreeve, Yongxing Tang
Summary: A strategy of bilateral structure modification was proposed to synthesize an advanced energetic compound (HTz-FOX) with superior properties compared to RDX, showing excellent combustion properties and being a good candidate as a gas generator. The strategy based on bilateral structure modification could be useful for exploring more promising energetic materials in the future.
CHEMICAL ENGINEERING JOURNAL
(2021)
Article
Chemistry, Multidisciplinary
Yifei Liu, Zhen Dong, Rui Yang, Haiyan Li, Yaxin Liu, Zhiwen Ye
Summary: This study reports the synthesis of a series of novel imino-bridged N-rich energetic compounds, demonstrating good energetic performance and stability, providing important strategy for the design and synthesis of energetic materials.
Article
Chemistry, Multidisciplinary
Alexander A. Larin, Alla N. Pivkina, Ivan V. Ananyev, Dmitry V. Khakimov, Leonid L. Fershtat
Summary: In this study, a new series of energetic salts incorporating a (1,2,4-triazolyl) furoxan core were synthesized and their physicochemical properties were extensively evaluated. These nitrogen-rich salts exhibited high thermal stability, good density, and high positive enthalpies of formation, resulting in excellent detonation performance and low sensitivities to impact and friction.
FRONTIERS IN CHEMISTRY
(2022)
Article
Materials Science, Multidisciplinary
Priyanka Das, Prachi Bhatia, Krishna Pandey, Dheeraj Kumar
Summary: In this study, the properties of 4-azido-3,5-dinitropyrazole were fine-tuned by connecting it to 5-nitramino-1,2,4-oxadiazole moieties and a series of nitrogen-rich energetic salts were synthesized. The physicochemical and energetic properties of these compounds were investigated.
MATERIALS ADVANCES
(2023)
Article
Chemistry, Multidisciplinary
Yu Wang, Siyu Xu, Heng Li, Haixia Ma, Yazhou Zhang, Zhaoqi Guo
Summary: The research indicates that different metal ions have significant effects on the laser ignition ability of energetic complexes, with alkali metal-containing complexes being easier to ignite and alkaline earth metal-containing complexes having longer initiation delay times.
NEW JOURNAL OF CHEMISTRY
(2021)
Article
Chemistry, Inorganic & Nuclear
Feng Yang, Yaqi Qin, Pengcheng Wang, Qiuhan Lin, Yuangang Xu, Ming Lu
Summary: In this study, a high-stability monocyclic hydroxytetrazole derivative was prepared, and a series of insensitive energetic ionic salts were derived from it. These salts exhibit excellent detonation performance and thermal stability, making them promising candidates for high-energy explosives.
DALTON TRANSACTIONS
(2022)
Article
Chemistry, Analytical
Xianshuang Wang, Junfeng Wang, Ying Fu, Ruibin Liu, Yage He, An Li, Denan Kong, Wei Guo, Qinghai Shu, Yugui Yao
Summary: A method using laser spark spectrometry is developed to determine sensitivities of energetic materials, accurately predicting impact sensitivity, friction sensitivity, and electrostatic sensitivity based on correlated prediction models. The correlations between plasma temperature, electron density, and oxygen balance with sensitivity are clarified, facilitating precise sensitivity predictions. This method provides a safe, low-dosage, high-precision, and cost-effective approach for sensitivity estimations of energetic materials.
JOURNAL OF ANALYTICAL ATOMIC SPECTROMETRY
(2021)
Article
Optics
Matthew Maurer, Brian Bojko, Edward F. C. Byrd, Joseph Kalman
Article
Chemistry, Multidisciplinary
Eric C. Johnson, Eric J. Bukowski, Jesse J. Sabatini, Rosario C. Sausa, Edward F. C. Byrd, Melissa A. Garner, David E. Chavez
Article
Chemistry, Multidisciplinary
Lisa M. Barton, Jacob T. Edwards, Eric C. Johnson, Eric J. Bukowski, Rosario C. Sausa, Edward F. C. Byrd, Joshua A. Orlicki, Jesse J. Sabatini, Phil S. Baran
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2019)
Article
Chemistry, Inorganic & Nuclear
Matthew L. Gettings, Matthias Zeller, Edward Byrd, Davin G. Piercey
ZEITSCHRIFT FUR ANORGANISCHE UND ALLGEMEINE CHEMIE
(2019)
Article
Chemistry, Organic
Nicholas Lease, Lisa M. Kay, Geoffrey W. Brown, David E. Chavez, David Robbins, Edward F. C. Byrd, Gregory H. Imler, Damon A. Parrish, Virginia W. Manner
JOURNAL OF ORGANIC CHEMISTRY
(2020)
Article
Chemistry, Multidisciplinary
Eric C. Johnson, Jesse J. Sabatini, David E. Chavez, Lucille A. Wells, Joseph E. Banning, Rosario C. Sausa, Edward F. C. Byrd, Joshua A. Orlicki
Article
Chemistry, Multidisciplinary
Dominique R. Wozniak, Benjamin Salfer, Matthias Zeller, Edward F. C. Byrd, Davin G. Piercey
Article
Chemistry, Physical
Betsy M. Rice, William D. Mattson, James P. Larentzos, Edward F. C. Byrd
JOURNAL OF CHEMICAL PHYSICS
(2020)
Article
Chemistry, Physical
Sergei Izvekov, Betsy M. Rice
Summary: This paper presents a successful coarse-graining model at a molecular level for predicting the crystal structure and plastic response of hexahydro-1,3,5-trinitro-s-triazine (RDX) in the alpha phase. The new MSCG/FM model, optimized under different pressures, accurately reproduces the atomistic reference system and provides insights into the mechanical properties of the crystal. The developed RDX-TC-DD model offers a promising approach for high quality simulation studies of molecular energetic materials under various stimuli.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Biochemical Research Methods
Andrew E. Sifain, Betsy M. Rice, Samuel H. Yalkowsky, Brian C. Barnes
Summary: A priori knowledge of physicochemical properties can accelerate materials discovery, while data science tools are increasingly important for predicting material properties. This study extends the UPPER molecular representation and constructs a framework for predicting experimental transition temperatures using machine learning techniques.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2021)
Article
Materials Science, Multidisciplinary
Sergei Izvekov, James P. Larentzos, John K. Brennan, Betsy M. Rice
Summary: This study investigates the important mechanism of detonation initiation in shock compressed energetic molecular crystals using particle-based coarse-graining modeling. It presents a density-dependent coarse-grained force field model that can predict the structure of the crystal and applies it to simulate the nucleation of nanoscale shear bands associated with the elastic-plastic transition.
JOURNAL OF MATERIALS SCIENCE
(2022)
Correction
Chemistry, Physical
Edward F. C. Byrd, Betsy M. Rice
JOURNAL OF PHYSICAL CHEMISTRY A
(2022)
Article
Chemistry, Applied
Dan C. Sorescu, James P. Larentzos, Betsy M. Rice, John K. Brennan
Summary: This study demonstrates that the combined use of classical and quantum mechanical calculations can address the experimental limitations of RDX and HMX systems and provide accurate predictions of heat capacities. The current computational methodology allows for the evaluation of heat capacities over a wide range of temperatures and pressures, including solid and liquid phases.
PROPELLANTS EXPLOSIVES PYROTECHNICS
(2022)
Article
Chemistry, Medicinal
Joshua L. Lansford, Brian C. Barnes, Betsy M. Rice, Klavs F. Jensen
Summary: This study demonstrates the application of transfer learning in predicting experimentally measured properties of molecules. By training a regression model on a small number of molecules with measured values and a large number of molecules with computed properties, the researchers achieved higher prediction accuracy compared to direct machine learning and physics-based models. The findings show that the characteristics of the computed dataset and the architecture of the model play significant roles in improving prediction accuracy for small experimental datasets.
JOURNAL OF CHEMICAL INFORMATION AND MODELING
(2022)
Article
Materials Science, Multidisciplinary
Sergei Izvekov, Betsy M. Rice
Summary: This article investigates the formation mechanism and thermodynamic properties of nanoscale shear bands in energetic molecular crystals. The study reveals that shear bands can be formed under shock and quasistatic conditions through shear strain localization, and exhibit a critical behavior associated with a first-order structural phase transition.