Constructing Novel RDX with Hierarchical Structure via Dye-Assisted Solvent Induction and Interfacial Self-Assembly

Abstract

Despite the promising energy liberation and extensive applications of hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), an in-depth elucidation of hierarchical RDX has not been attained due to the lack of a facile synthesis on the nanoscale. Herein, a novel hexapod dendrites-like hierarchical RDX structure (H-RDX) has been synthesized though a facile neutral red (NR) dye-assisted hydrothermal reaction. The as-prepared H-RDX exhibits well-defined morphology and unique fractal nanoarchitecture with promoted energy liberation rate, thermal stability, and visibly reduced mechanical sensitivity. The formation mechanism of such a hierarchical structure could be illustrated through a molecular dynamic (MD) simulation, revealing an anisotropic intermolecular interaction between RDX crystal surfaces and NR molecules. Such organic small-molecule micro-/nanostructure crystals could provide reference to design and synthesize novel morphologies, especially for energetic materials to achieve interesting crystal structure and performances.

Preparation of quasi-core/shell structured composite energetic materials to improve combustion performance

“… 35 Besides, the peak at 399.93 eV was derived from the N–C bond. 34 The oxygen O 1s spectrum reveals binding energies of 533.42 eV (NO 2 ) for bonds at the surface of the RDX. The O 1s profile of pRDX is fitted into two peaks at 533.48 eV and 531.57 eV, which are assigned to the NO 2 in RDX and C O and unoxidized hydroxyl group in PDA, respectively.…”

“…The C 1s spectrum was deconstructed into three peaks corresponding to the C-C bond (284.80 eV), C-N-H bond (286.14 eV), and N-C-N bond (287.88 eV) in RDX. 34 Notably, the peak intensity of C-N/C-O increases at 286.12 eV, and the N/C ratio of pRDX decreases from 0.77 of RDX to 0.66, conrming the successful coating of PDA on the surface of RDX crystals. In pRDX, the N1s spectrum exhibits two sharp peaks at 407.24 eV and 401.63 eV, corresponding to NO 2 and N-NO 2 binding energies typical of RDX, respectively.…”

Porous MoS2 nanosheets for the fast decomposition of energetic compounds

“…The decomposition kinetics analyzed using the Kissinger fitting method (eqn (1)) 39 could be used to evaluate the thermal decomposition reaction kinetics of NTO and TKX-50 as well as their complexation with MoS 2 . Before the fitting, samples were run at various ramping rates from 5 to 20 °C min −1 (Fig.…”

Molecular Forcefield Methods for Describing Energetic Molecular Crystals: A Review

“…Theoretical models, such as attachment energy model (AE) [ 69 , 70 ] and Bravais–Friedel–Donnay–Harker model (BFDH) [ 71 , 72 , 73 , 74 ], combined with MD simulations, were used to predict various morphologies of energetic crystals under the effects of solvent, temperature, pressure, and so on. For example, the crystal morphologies of HMX, RDX, and insensitive energetic crystal TATB were efficiently predicted using BFDH model and MD simulations [ 75 , 76 , 77 , 78 ].…”

“…COMPASS was also employed to calculate lattice energy for a series of co-crystals involving CL-20, HMX, TNT, BTF, TNB, TNA, MATNB, or TNAZ molecules [ 86 ]. Intermolecular interaction energy between energetic crystals and their additives can also be described well using COMPASS [ 75 , 76 , 77 , 78 ]. Moreover, COMPASS was utilized in the prediction of thermal expansion for energetic crystals—including β-HMX, FOX-7, TNAD and bicyclo-HMX—in which lattice parameters as a function of temperatures were computed, and linear or volume CTEs were obtained [ 42 , 87 , 88 , 89 ].…”