Molecular dynamics simulation of CL20/DNDAP cocrystal-based PBXs

Mao, Jiale; Wang, Baoguo; Chen, Yafang; Fu, Jianbo; Tian, Xiaodong; Ye, Bao-yun

doi:10.1007/s00894-023-05605-5

Cited by 7 publications

(2 citation statements)

References 37 publications

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“…Based on these advantages, PBXs are widely applied in many defense and economic scopes. Theoretical calculation studies on the sensitivity reduction effect of polymer binders in PBXs mostly focus on the interaction with explosive crystals and their mechanical properties [18][19][20]. However, researchers have found that the addition of some binders such as polycarbonate, polysulfone, polyester, etc.…”

Section: Introductionmentioning

confidence: 99%

Interaction, Insensitivity and Thermal Conductivity of CL-20/TNT-Based Polymer-Bonded Explosives through Molecular Dynamics Simulation

Xiao

2023

IJMS

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Binders mixed with explosives to form polymer-bonded explosives (PBXs) can reduce the sensitivity of the base explosive by improving interfacial interactions. The interface formed between the binder and matrix explosive also affects the thermal conductivity. Low thermal conductivity may result in localized heat concentration inside the PBXs, causing the detonation of the explosive. To investigate the binder–explosive interfacial interactions and thermal conductivity, PBXs with polyurethane as the binder and 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane/2,4,6-trinitrotoluene (CL-20/TNT) co-crystal as the matrix explosive were investigated through molecular dynamics (MD) simulations and reverse non-equilibrium molecular dynamics (rNEMD) simulation. The analysis of the pair correlation function revealed that there are hydrogen bonding interactions between Estane5703 and CL-20/TNT. The length of the trigger bonds was adopted as a theoretical criterion of sensitivity, and the effect of polymer binders on the sensibility of PBXs was correlated by analyzing the interfacial trigger bonds and internal trigger bonds of PBXs for the first time. The results indicated that the decrease in sensitivity of CL-20/TNT mainly comes from the CL-20/TNT contact with Estane5703. Therefore, the sensitivity of CL-20/TNT-based PBXs can be further reduced by increasing the contact area between CL-20/TNT and Estane5703. The thermal conductivity of PBXs composed of Estane5703 and CL-20/TNT (0 0 1), (0 1 0) and (1 0 0) crystal planes, respectively, were calculated through rNEMD simulations, and the results showed that only the addition of Estane5703 to the (1 0 0) crystal plane can improve the thermal conductivity of PBX100.

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Section: Introductionmentioning

confidence: 99%

Interaction, Insensitivity and Thermal Conductivity of CL-20/TNT-Based Polymer-Bonded Explosives through Molecular Dynamics Simulation

Xiao

2023

IJMS

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“…Currently, several modi cation technologies are available for energetic materials, such as nanocrystallization [2][3][4], coating or compounding [5][6][7][8], and crystal modi cation [9][10]. Among these, explosive cocrystal technology is a crucial method for crystal modi cation of energetic materials [11][12][13].…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigations on CL-20/ANTA co-crystal explosive via molecular dynamics method

Yu,

Song,

Wang

et al. 2023

J Mol Model

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In this study, we developed structural models of hexanitrohexaazaisowurtzitane (CL-20)/3-amino-5-nitro-1,2,4triazole (ANTA) with different molar ratios ranging from 4:1 to 1:4. We employed a combination of density functional theory and molecular dynamics simulations to investigate the surface electrostatic potential, binding energy, initiation bond length, radial distribution function, cohesive energy density, and mechanical properties of CL-20 and ANTA molecules, as well as the aforementioned models. Additionally, we utilized EXPLO-5 software to predict the detonation properties and products of pure CL-20, ANTA, and CL-20/ANTA systems. The results revealed that there was an interaction between CL-20 and ANTA molecules, which had the potential to form a cocrystal. The most likely molar ratio for cocrystal formation was 1:1, and the main driving forces for cocrystal formation were electrostatic force, dispersion force, and van der Waals force. The cocrystal exhibited moderate sensitivity and excellent mechanical properties. Furthermore, the cocrystal detonation performance at a molar ratio of 1:1 was between that of CL-20 and ANTA, representing a new type of insensitive high-energy material. MethodsThe properties of CL-20/ANTA cocrystal were predicted by molecular dynamics (MD) method under Materials Studio software. For the whole MD simulations, set the temperature at 298 K, and the pressure was 0.0001 GPa. Carried out MD simulation under the NPT ensemble with a total simulation time of 1 ns. The rst 0.5 ns was used for thermodynamic equilibrium, and the last 0.5 ns was used for statistical calculation and analysis. Sampling was recorded every 10 fs during the calculation.

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Theoretical investigations on N₂H₅N₅/PDO cocrystal via a first‐principles study

Chen,

Wang,

Xie

et al. 2024

J of Physical Organic Chem

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The exploration of cyclo‐N5ˉ‐based energetic cocrystals represents a noteworthy avenue within pentazolate chemistry, focusing on leveraging cocrystallization to enhance stability. Recently, a novel cocrystal explosive, N2H5N5/PDO, was developed by combining N2H5N5 with pyrazine 1,4‐dioxide (PDO), exhibiting promising detonation characteristics and reduced sensitivity. This study endeavors to elucidate how the structure and noncovalent interactions impact the performance of N2H5N5/PDO through a first‐principles investigation. The results indicate that the enhanced hydrogen bonding and wave‐like crystal packing structure within the cocrystal effectively bolster its stability compared to N2H5N5. The N···H and O···H interactions, in conjunction with π–π interactions, emerge as critical elements driving cocrystal formation. Compared to the pure N2H5N5, the detonation performance of the cocrystal exhibits a slight decline, albeit with a noticeable reduction in sensitivity.

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Molecular dynamics simulation of CL20/DNDAP cocrystal-based PBXs

Cited by 7 publications

References 37 publications

Interaction, Insensitivity and Thermal Conductivity of CL-20/TNT-Based Polymer-Bonded Explosives through Molecular Dynamics Simulation

Interaction, Insensitivity and Thermal Conductivity of CL-20/TNT-Based Polymer-Bonded Explosives through Molecular Dynamics Simulation

Theoretical investigations on CL-20/ANTA co-crystal explosive via molecular dynamics method

Theoretical investigations on N₂H₅N₅/PDO cocrystal via a first‐principles study

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Molecular dynamics simulation of CL20/DNDAP cocrystal-based PBXs

Cited by 7 publications

References 37 publications

Interaction, Insensitivity and Thermal Conductivity of CL-20/TNT-Based Polymer-Bonded Explosives through Molecular Dynamics Simulation

Interaction, Insensitivity and Thermal Conductivity of CL-20/TNT-Based Polymer-Bonded Explosives through Molecular Dynamics Simulation

Theoretical investigations on CL-20/ANTA co-crystal explosive via molecular dynamics method

Theoretical investigations on N2H5N5/PDO cocrystal via a first‐principles study

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Theoretical investigations on N₂H₅N₅/PDO cocrystal via a first‐principles study