Studies and Theoretical Optimization of CL‐20 : RDX Cocrystal

Abstract

CL-20 among other nitramines is highly energetic along with the high positive heat of formation, and is a green energetic material employed as solid propellant [1][2][3]. However, it suffers basically from mechanical sensitivity and cost of synthesis. Cocrystallization of CL-20 with other suitable HEMs and LEMs is considered as the best crystal engineering technique to reduce its sensitivity [2,[4][5][6] as it masks crystal defects which in turn are responsible for mechanical sensitivity. The present investigation reports on the scale up process for the synthesis of Energy-Energy Cocrystallization (EECC) of ɛ-CL-20 and RDX and focus on the process to optimize the structure and energetics of thus formed cocrystal (CRCC) through DFT study. In our study CL-20 and RDX are taken in 1 : 1 molar ratio as sug-gested by . We claim successful scale up of cocrystallization to the earlier report [4] employing a more user friendly solvent (acetone) in the present study and the cocrystal formed was through ultra centrifugation. During the course of the cocrystal formation a phase transition from ɛto α took place. The Trauzl lead block tests on CRCC support the better performance of the synthesised EECC. Introducing shock tube test as the parameter to claim the strength of HEMs enhances the comparability [8]. The present report envisages and collaborates the synthesised CRCC through the theoretical study in arriving at the spatial conformation leading to optimization in structure and energy of the synthesized EECC.Keywords: Low sensitive High Energy Material (LSHEM) · Cocrystallization · Secondary bonding · Theoretical structure optimization · Gaussian [a] J.

Nitramine-Based Energetic Cocrystals with Improved Stability and Controlled Reactivity

“…Some reports in the literature on the synthesis of CL-20 cocrystals with other nitramines include the following: CL-20/HMX cocrystals and CL-20/RDX cocrystals. From the reported results, CL-20/RDX cocrystals are usually formed in ratios of 1:1 and 1:2 via EM and GM methods, which was confirmed on the basis of spectral and other analytical techniques. The formation of CL-20/RDX cocrystals is driven by C–H···O hydrogen bonds between -NO 2 and −CH 2 .…”

“…The particles obtained by GM method are near-spherical and of uniform size, 96 and the other cocrystal morphology clearly shows the sharpness of CL-20 crystal edges being masked and distortion in the orthorhombic structure. 95 In addition, though new crystal phases were presented in the XRD pattern of CL-20/RDX cocrystal, the single crystal data need to be further studied to confirm the refined crystal structure.…”

Understanding of mechanistic perspective in sensing of energetic nitro compounds through spectroscopic and electrochemical studies

“…It is interesting to observe that the higher number of NO 2 groups is not only the sole contributing effect for oxidation, while the bonding and arrangement of the NO 2 groups also gives a reasonable explanation to the quencher efficiency. Hence from the observation of the Figure S1(c,d) for CL‐20 and Cocrystal, it may be attributed that all the NO 2 groups are not involved in quenching, which is viewed from the structural configuration of N‐NO 2 groups in CL‐20 and Cocrystal which are not planar and moreover are stressed 61 while in RDX the NO 2 groups are planar suggesting better interaction between the HEM and CSA(PANi).…”

Synthesis and fluorescence sensing of energetic materials using benzenesulfonic acid-doped polyaniline

“…CL-20 is the most powerful green energetic material compared to RDX and TNT [16]. Whereas CL-20: RDX Cocrystals are the next generation energetic materials with improved characteristics without affecting the energy of its sub crystals [17]. The doped polyaniline is a conjugated polymer that acts as a fluorophore and show a molecular wire effect during fluorescence quenching studies.…”