Review
Chemistry, Multidisciplinary
Qamar-un-Nisa Tariq, Maher-un-Nisa Tariq, Wen-Shuai Dong, Saira Manzoor, Faiza Arshad, Jian-Guo Zhang
Summary: Co-crystal formation is a promising method to enhance the physicochemical and energetic performance of CL-20. By forming new chemical compositions through noncovalent interactions, the properties of energetic materials can be modified. This review provides an overview of HNIW/CL-20-based co-crystals, including their synthetic methods, intermolecular interactions, and physicochemical and energetic properties, as well as discussing their applications, existing problems, and future challenges.
CRYSTAL GROWTH & DESIGN
(2023)
Review
Chemistry, Multidisciplinary
Jonathan C. Bennion, Adam J. Matzger
Summary: This article discusses the impact of cocrystallization on the performance, sensitivity to external stimuli, and manufacturability of energetic materials, as well as the motivating effect of cocrystallization on the exploration of novel materials. Cocrystallization combines widely used energetic materials with nonenergetic coformers to alter key properties.
ACCOUNTS OF CHEMICAL RESEARCH
(2021)
Article
Chemistry, Physical
Ying Yin, Jingkai Wang, Jie Chen, Jie Sun, Heliang Sui
Summary: In this study, the thermal kinetics and decomposition mechanism of the CL-20/BTF cocrystal explosive were investigated. It was found that the cocrystal does not undergo phase transition or solid-liquid melting before decomposition, and its thermal decomposition consists of two parallel autocatalytic paths.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Multidisciplinary
Kun Wang, Weihua Zhu
Summary: The effects of different solvents on the molecular and crystal structures of CL-20 were evaluated through density functional theory and molecular dynamic simulations. Interactions between CL-20 and different solvent molecules were studied to clarify the driving force for their formation, and detonation performances of these crystals were predicted for selecting potential candidates for low sensitivity explosives. Additionally, the influence of an external electric field on the desolvation process of the CL-20/DMF solvate was simulated to provide insights into the electric field assisted desolvation process of energetic solvates.
Article
Chemistry, Multidisciplinary
Li Li, Huijun Ling, Jun Tao, Chonghua Pei, Xiaohui Duan
Summary: A high-quality CL-20/HMX cocrystal with a cube-shaped appearance and a particle diameter of 21.8 μm has been successfully prepared using a microchannel-confined crystallization strategy. This cocrystal exhibits a quick energy release rate and high crystal quality.
Article
Chemistry, Multidisciplinary
Shen Qiao, Jianhua Wang, Yanwu Yu, Yucun Liu, Zongwei Yang, Hongzhen Li
Summary: Two novel low melting point cocrystals with excellent detonation properties were successfully synthesized. Cocrystal 1 shows remarkable reformation capability and has the potential to replace traditional TNT as a new type of melt-cast explosive carrier.
Article
Chemistry, Multidisciplinary
Yan Li, Wen-Li Yu, Huang Huang
Summary: This study compares the response processes of a CL-20/TNT cocrystal structure and an amorphous structure under shock waves. The results show that the amorphous structure has higher stress and temperature, and the reaction is more intense with more abundant products.
Article
Chemistry, Physical
Fang Yang, Zongwei Yang, Qian Yu, Gang Li, Chuande Zhao, Yong Tian
Summary: This study investigates the crystal phase structure stability of the CL-20/MTNP cocrystal under long-term heating. The phase separation of the cocrystal is observed for the first time, and it is found that the thermal escape of MTNP has an impact on the safety performance of the cocrystal. The kinetics of the thermal escape stages are obtained, and the validity of the kinetic analysis is confirmed.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Polymer Science
Fuping Wang, Guangyan Du, Chenggen Zhang, Qian-You Wang
Summary: In this study, the sensitivity reduction mechanism of CL-20/TNT cocrystal was explored by molecular dynamics simulations and chemical reaction analysis. The results showed that the chemical reactions and intermediate product formation in the cocrystal were different from the single crystal at different impact velocities.
Article
Chemistry, Multidisciplinary
Binbin Huang, Shuai-Zhong Wang, Xu Zhao, Zhi-Jian Yang, Qi-Long Yan
Summary: This study shows that the sensitivity of epsilon-CL-20 can be reduced and its polymorphic transition temperature and heats of formation can be improved by using cross-linked graphene oxide (GO) to constrain the nano-sized epsilon-CL-20 crystals. Additionally, the impact and friction sensitivities of the modified samples are reduced, and some even show an improvement in specific impulse and detonation performance.
Article
Chemistry, Physical
Wentao Liang, Xiaoyu Sun, He Wang, Junke Wang, Zhilei Sui, Haichao Ren, Rucheng Dai, Xianxu Zheng, Zhongping Wang, Xiaohui Duan, Zengming Zhang
Summary: Cocrystal explosives, such as CL-20/HMX, have shown excellent properties like high energy density and low sensitivity due to the interaction between the molecules of the two components. A study on the isothermal structural evolution of CL-20/HMX cocrystals at 190 degrees C revealed that the initial decomposition occurs along the (010) plane of the cocrystals, with CL-20 molecules separating and decomposing at a lower temperature compared to the recognized decomposition temperature. This work provides valuable insights into the safety and decomposition characteristics of CL-20/HMX cocrystal explosives.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Changping Guo, Yanfang Zhu, Yingjie Hu, Xingquan Zhang, Dunju Wang, Bing Gao
Summary: An ultrasonic-assisted emulsion approach was used to synthesize micro spherical CL-20/TNT energetic co-crystal, which exhibited advanced thermal properties and improved sensitivity performance. This novel method simultaneously tailors the energy level and safety based on intermolecular hydrogen-bonding interactions.
MATERIALS CHEMISTRY AND PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Siwei Song, Xiaolan Tian, Yi Wang, Xiujuan Qi, Qinghua Zhang
Summary: This study analyzed the property differences of cyclic nitramine explosives through static calculations and the BEC method, providing effective references for molecular design and structure-performance relationship analysis. The rationality of the BEC method was verified by comparing BECs in different polymorphs, shedding light on the impact of polymorphs on crystal density.
Article
Engineering, Environmental
Ekaterina K. Kosareva, Mikhail N. Zharkov, Dmitry B. Meerov, Radmir V. Gainutdinov, Igor V. Fomenkov, Sergei G. Zlotin, Alla N. Pivkina, Ilya Kuchurov, Nikita Muravyev
Summary: The study demonstrates that HMX composites fabricated using the supercritical CO2-based anti-solvent method can significantly improve friction sensitivity and impact resistance, while also enhancing flowability. This approach allows for the safe and convenient preparation of high-energy material powders containing polymer additives in low concentrations.
CHEMICAL ENGINEERING JOURNAL
(2022)
Article
Chemistry, Applied
Yadollah Bayat, Ghazaleh Taheripouya, Vida Zeynali, Vahid Azizkhani
Summary: In recent years, hollow cage-type molecular structures have attracted scientific attention due to their unique properties. One of these compounds, CL-20, is a polycyclic nitramine with a cage structure. It has high density and high heat of formation. It also has multiple polymorphs and is more powerful than HMX. CL-20 has various military and commercial applications.
JOURNAL OF ENERGETIC MATERIALS
(2023)
Article
Biochemistry & Molecular Biology
Masoud Mohammadi Vala, Mohammad Bayat, Yadollah Bayat
Summary: This method offers a simple and efficient approach for the synthesis of dihydro-8H-acenaphtho[1',2':4,5]pyrrolo[1,2-a]imidazole-diol derivatives through a one-pot, four-component reaction. The reactions are conducted in ethanol at reflux without the need for a catalyst, resulting in good to high yields with experimental simplicity and easy purification.
MOLECULAR DIVERSITY
(2021)
Article
Polymer Science
Tayebe Khanlari, Yadollah Bayat, Mohammad Bayat
Summary: This study aimed to improve the thermal and mechanical properties of PGN-based energetic polyurethane network by using a novel flexible chain triblock copolymer and different curing agents. The addition of BuNENA plasticizer showed better compatibility with the copolymer compared to other plasticizers. Polyurethane mixture with IPDI/N100 curing agents and 15 wt% BuNENA demonstrated appropriate mechanical properties.
Article
Chemistry, Physical
Tayebe Khanlari, Yadollah Bayat, Mohammad Bayat, Nasser Sheibani
Summary: A random copolymer with potential application as a binder in the propellant industry was synthesized and studied for its thermal and mechanical properties when combined with different plasticizers. The results indicated that the plasticizer BuNENA significantly affected the mechanical properties of the polyurethane network.
JOURNAL OF MOLECULAR STRUCTURE
(2021)
Article
Chemistry, Multidisciplinary
Mohammad Dashteh, Saeed Baghery, Mohammad Ali Zolfigol, Ardeshir Khazaei, Sajjad Makhdoomi, Maliheh Safaiee, Jamshid Rakhtshah, Yadollah Bayat, Asiye Asgari
Summary: A novel catalyst was studied for the facile and benign syntheses of [1,2,4]triazolo [5,1-b]quinazolines and [1,2,4]triazolo [1,5-b]pyrimidines under solvent-free conditions, resulting in high yields and short reaction times. The catalyst was easily recovered and reused, and some of the obtained products were reported for the first time.
JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS
(2022)
Article
Polymer Science
Yadollah Bayat, Sahar Jodar, Tayebe Khanlari
Summary: In this research, a tri-block copolymer PCL-PB-PCL was synthesized and its potential application in the propellant industries as a binder was investigated. The thermal behavior and decomposition kinetics of the copolymer were studied. Polyurethane elastomers were also synthesized using the copolymer and reactants with different NCO/OH ratios. The effect of a chain extender on the mechanical properties of the polyurethane-based copolymer was examined.
JOURNAL OF POLYMER RESEARCH
(2022)
Article
Polymer Science
Mohammad Ali Zarei, Yadollah Bayat, Ghasem Oskueyan
Summary: In this research, a prepolymer from a blend of HTPB and PEG was prepared and used for synthesizing PU elastomer with glycerol. The compatibility of n-BuNENA as a plasticizer with non-energetic PU matrices was investigated. The results showed that the incorporation of PEG improved the compatibility of the plasticizer with PU, but reduced the thermal stability. Addition of PEG increased the modulus and tensile strength, while addition of plasticizer decreased the modulus but enhanced the tensile strength and elongation.
JOURNAL OF MACROMOLECULAR SCIENCE PART A-PURE AND APPLIED CHEMISTRY
(2022)
Article
Polymer Science
Fahimeh Ghoroghchian, Yadollah Bayat, Fatemeh Abrishami
Summary: Polyurethane elastomers of PPG-GAP-PPG triblock were copolymer prepared for the first time in this work, achieving improved mechanical properties through curing the synthesized binder using isocyanates such as IPDI, TDI, and N-100, as well as their mixtures. Incorporation of a more compatible plasticizer, such as 5% BuNENA, resulted in the best mechanical properties, while optimized curing results were obtained using equal weights of IPDI/N100 curing agents and DBTDL as a catalyst. Mechanical properties were characterized through elongation tests, showing significant improvements in both elongation at break and tensile strength. Thermal properties were studied using DMTA and DSC techniques.
JOURNAL OF POLYMER RESEARCH
(2022)
Article
Biochemistry & Molecular Biology
Nahale Kakavand, Mohammad Bayat, Yadollah Bayat
Summary: A one-pot three component reaction in ethanol for the synthesis of acenaphthoindolopyrimidine derivatives has been reported. The method is facile and has benefits such as readily available starting materials and environmentally friendly conditions.
MOLECULAR DIVERSITY
(2023)
Article
Chemistry, Physical
Leyla Nazemi Nasirmahale, Farhad Shirini, Yadollah Bayat, Masoumeh Mazloumi
Summary: In this article, a new efficient nano-catalyst, TiO2-[bip]-NH2+ C(NO2)(3)(-), was used to promote the synthesis of imidazo[1,2a]pyrimidine-3-carbonitriles and 1,2,4-triazolo[4,3-a]pyrimidines derivatives via a three-component one-pot condensation. The products were obtained under mild and solvent-free conditions and identified by comparing their physical properties and spectral data with authentic samples. The prepared catalyst was characterized using various analytical techniques. This method offers short reaction times, high product yields, easy separation of products, and recyclability of the catalyst.
JOURNAL OF MOLECULAR STRUCTURE
(2023)
Article
Chemistry, Applied
Yadollah Bayat, Ghazaleh Taheripouya, Vida Zeynali, Vahid Azizkhani
Summary: In recent years, hollow cage-type molecular structures have attracted scientific attention due to their unique properties. One of these compounds, CL-20, is a polycyclic nitramine with a cage structure. It has high density and high heat of formation. It also has multiple polymorphs and is more powerful than HMX. CL-20 has various military and commercial applications.
JOURNAL OF ENERGETIC MATERIALS
(2023)
Article
Biochemistry & Molecular Biology
Milad Alizadeh, Yadollah Bayat
Summary: In this study, novel glycidyl nitrate copolymers (GNCOPs) and meta-substituted derivatives were proposed as propulsion materials. Chemical reactivity indices were calculated using density functional theory (DFT) method to predict their behavior in burning process. The results showed that adding functional groups changed the reactivity of GNCOP compounds and they exhibited dual properties in interaction with oxygen molecule. Optoelectronic study revealed three significant excitations. Adding functional groups into GNCOPs can introduce new materials with high energetic properties.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Polymer Science
Ghasem Oskueyan, Yadollah Bayat, Masoud Mostafavi, Tayebe Khanlari
Summary: A triblock copolymer of polypropylene glycol-polytetrahydrofuran-polypropylene glycol (TPPG) with a molecular weight of 2330 g mol(-1) was synthesized using polytetrahydrofuran as a macroinitiator via ring-opening polymerization of propylene oxide. The characterization of the product was done using H-1 and C-13-NMR spectroscopy, FT-IR, and gel permeation chromatography (GPC). The thermal behavior of the copolymer was investigated by differential scanning calorimetry (DSC). Optimum synthesis conditions were determined with BF3 center dot OEt2 as a catalyst, dichloromethane as a solvent, reaction time of 20 h, and temperature range of 0-5 degrees C. Copolyurethane elastomers were prepared using different NCO/OH ratios and showed excellent mechanical properties.
Article
Chemistry, Multidisciplinary
Leyla Nazemi Nasirmahale, Farhad Shirini, Yadollah Bayat, Masoumeh Mazloumi
Summary: A novel reagent TiO2-[bip]-NH2+ C(NO2)(3)(-) was successfully synthesized and characterized. The reagent was used as a highly efficient and reusable nanocatalyst in the synthesis of hexahydroquinoline and 1,8-dioxo-decahydroacridine derivatives, with very short reaction times and excellent yields.
NEW JOURNAL OF CHEMISTRY
(2022)
Article
Chemistry, Applied
Yadollah Bayat, Fatemeh Jozi, Tayebe Khanlari
Summary: In this research, novel energetic plasticizers were synthesized via end-group modification of poly glycidyl nitrate. Thermal analysis showed that TNPGN has potential as a novel energetic plasticizer for propellant.
JOURNAL OF ENERGETIC MATERIALS
(2022)
Article
Polymer Science
Yadollah Bayat, Hasan Kashef Shandi, Tayebe Khanlari
Summary: In this study, polyethylene adipate (PEA) with different molecular weights was successfully synthesized using a solvent-free method to improve the thermo-mechanical properties of glycidyl azide polymer (GAP)-based elastomers. The compatibility of GAP/PEA blends at various weight ratios was investigated, with results showing a decrease in glass transition temperature with the addition of PEA to GAP. Copolyurethane elastomers prepared by cross-linking GAP and PEA at different weight ratios displayed improved tensile strength and elongation with increasing PEA weight ratios.
