Molecular dynamics study of binding energies, mechanical properties, and detonation performances of bicyclo-HMX-based PBXs

Qiu, Ling; Xiao, Heming

doi:10.1016/j.jhazmat.2008.08.030

Cited by 81 publications

(30 citation statements)

References 33 publications

Supporting

Mentioning

Contrasting

Unclassified

Order By: Relevance

“…The interaction energies can be calculated from the final total energies of the explosive supercell, the polymer segment and the polymer/explosive-crystal model by the simplified equation [36]:…”

Section: Structure Modellingmentioning

confidence: 99%

“…The DNAN/RDX substrate surfaces were wrapped by the polymeric modifiers, forming strong interfacial interactions, which was consistent with the simulation results. The tight interfacial interactions can be the main positive factor for mechanical modification of energetic composites [36][37][38]. APER, which has good thermal compatibility with molten DNAN, can be evenly dispersed in the DNAN/RDX system, and the cross-linking reactions of the polymers [20][21][22] can form dense cross-linked network structures between the multi-phase systems, playing the role of binder in the energetic composites.…”

Section: Amentioning

confidence: 99%

See 1 more Smart Citation

Polymer Reinforced DNAN/RDX Energetic Composites: Interfacial Interactions and Mechanical Properties

Qian

Chen

Luo

2017

Cent. Eur. J. Energ. Mater.

View full text Add to dashboard Cite

2,4-Dinitroanisole (DNAN) has excellent properties as a replacement for 1,3,5-trinitrotoluene (TNT) in melt-cast explosives, and the polymeric modifier used is critical to the mechanical modification of the DNAN/RDX energetic composite. In our research, the typical polymeric modifier acrolein-pentaerythritol resin (APER) was successfully added experimentally to the DNAN/RDX system, and the effects of interfacial interactions on the mechanical properties of these polymers in reinforcing the DNAN/RDX energetic composites were investigated by molecular dynamics simulations, scanning electron microscopy (SEM) and mechanical testing. The results showed that strong attractive interactions exist between the polymer and the explosives, wherein van der Waals forces were found to play the main role. The morphological micro-images also showed tight binding between the polymer/explosive interfaces, which supported the calculated strong interfacial interactions. The mechanical tests confirmed that adding the polymers can obviously reinforce the mechanical strength and toughness of DNAN/RDX systems. The above observations revealed that the cooperative effects of the APER polymer can help to reinforce the interfacial interactions and mechanical properties of DNAN/RDX composites, which is of importance in the formulation and mechanical evaluation of advanced energetic composites.

show abstract

Section: Structure Modellingmentioning

confidence: 99%

Section: Amentioning

confidence: 99%

Polymer Reinforced DNAN/RDX Energetic Composites: Interfacial Interactions and Mechanical Properties

Qian

Chen

Luo

2017

Cent. Eur. J. Energ. Mater.

View full text Add to dashboard Cite

show abstract

“…[1][2][3][4] Therefore, the design and synthesis of new HEDMs with high performance properties has been one of the most challenging tasks in this field. For instance, from the original well-known explosives 1,3,4,6-tetranitroglycouril (TNGU, Figure 1, A), 5 hexahydro--1,3,5-trinitro-1,3,5-triazine (RDX) 6 and 1,3,5,7-tetranitro-1,3,5,7--tetraazacyclooctane (HMX) 7 to the present popular explosives 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20), 8 cis-2,4,6,8-tetranitro-1H,5H-2,4,6,8-tetraazabicyclo [3.3.0] octane (Bicycle-HMX), 9 1,1-diamine-2,2-dinitroethene (FOX-7, Figure 1, B), 10 etc., they are all HEDMs with high positive heats of formation (HOFs) and superior detonation performances (D, detonation velocity and P, detonation pressure). However, in most cases, the requirements of high detonation velocity and detonation pressure are often contradictory to their physical properties such as thermal and hydrolytic stability, sensitivity toward heat, shock, friction and electrostatic discharge, positive oxygen balance, environmentally benign decomposition products, low cost and so on.…”

Section: Introductionmentioning

confidence: 99%

Computational Study on Structure and Properties of New Energetic Material 3,7-BIS(DINITROMETHYLENE)-2,4,6,8-TETRANITRO-2,4,6,8-TETRAAZA-BICYCLO[3.3.0]OCTANE

Jin¹,

Zhou²,

Wang³

et al. 2016

Química Nova

View full text Add to dashboard Cite

The IR spectrum, crystal structure, electronic structure, thermodynamic properties, heat of formation and detonation properties of a new polynitro heterocyclic energetic material 3,7-bis(dinitromethylene)-2, 4,6,8-tetranitro-2,4,6,8-tetraazabicyclo[3.3.0]octane were investigated theoretically. The calculated results show that this compound has a centrosymmetric structure and the molecular packing prediction indicates that the crystalline packing of the title compound is P2 1 2 1 2 1 and the corresponding cell parameters are as follows: Z=4, a= 22.03 Å, b=8.73 Å, c=8.42 Å, a=90°, b=90° and g=90°. ; detonation pressure P, 45.9 GPa), energy gap (ΔE LUMO-HOMO ) 4.19 eV and the molecular electrostatic potentials (MEP), it is predicted that 3,7-bis(dinitromethylene)-2, 4,6,8-tetranitro-2,4,6,8-tetraazabicyclo[3.3.0] octane could be may be a superior high-energy density compound (HEDC) to RDX and HMX.

show abstract

“…[1][2][3][4][5][6][7][8][9] Among the various HEDMs, heterocyclic nitrogen compounds have attracted significant attention, such as the well-known explosives 1,3,4,6-tetranitroglycouril (TNGU), 10 hexahydro-1,3,5-trinitro-1,3,5-triazine (RDX), 11,12 and 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctane (HMX) 13,14 and the newer compounds trans -1,4,5,8-tetranitro-1,4,5,8-tetraazadecalin (TNAD), 15 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20) 16 and cis-2, 4,6,8-tetranitro-1H,5H-2,4,6,8-tetraazabicyclo [3.3.0] octane (Bicycle-HMX), 17,18 which are all explosives with high positive HOFs and excellent detonation properties.…”

Section: Introductionmentioning

confidence: 99%

Dft theoretical study of energetic nitrogen-rich C4N6H8-n(NO2)n derivatives

Jin¹,

Hu²,

Jia³

et al. 2014

Quím. Nova

View full text Add to dashboard Cite

n (n = 1-6). The heats of formation (HOFs) were calculated by isodesmic reactions, and the detonation properties were evaluated using the Kamlet-Jacobs equations. The bond dissociation energies were also analyzed to investigate the thermal stability and sensitivity of the compounds. The results show that all of the derivatives have high positive HOFs, compound G has the highest theoretical density, and compound F1 has the highest detonation velocity and detonation pressure. Considering both the detonation properties and thermal stabilities, compounds D1 and D4 (3 nitro substituents), E1-E6 (4 nitro substituents), and G (6 nitro substituents) can be regarded as potential candidates for high-energy density materials.

show abstract

Molecular dynamics study of binding energies, mechanical properties, and detonation performances of bicyclo-HMX-based PBXs

Cited by 81 publications

References 33 publications

Polymer Reinforced DNAN/RDX Energetic Composites: Interfacial Interactions and Mechanical Properties

Polymer Reinforced DNAN/RDX Energetic Composites: Interfacial Interactions and Mechanical Properties

Computational Study on Structure and Properties of New Energetic Material 3,7-BIS(DINITROMETHYLENE)-2,4,6,8-TETRANITRO-2,4,6,8-TETRAAZA-BICYCLO[3.3.0]OCTANE

Dft theoretical study of energetic nitrogen-rich C4N6H8-n(NO2)n derivatives

Contact Info

Product

Resources

About