Effects of Interface Interactions on Mechanical Properties in RDX-Based PBXs HTPB-DOA: Molecular Dynamics Simulations

Jaidann, Mounir; Lussier, Louis‐Simon; Bouamoul, Amal; Abou‐Rachid, Hakima; Brisson, Josée

doi:10.1007/978-3-642-01973-9_15

Cited by 8 publications

(4 citation statements)

References 19 publications

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“…All the O···H interactions with distances smaller than 3.0 Å are considered. Except for the hydrogen bonding between the hydroxyl of HTPB and nitro-O as proposed in previous work, the main interactions are the electrostatic adsorptions between the alkyl H of HTPB and nitro-O of HMX. It is notable that HMX molecules on the surface can undergo structural deformation by N–NO 2 torsion and display more reactive activity (similar with to nonequilibrium vibration proposed by Kuklja et al , ) during the dynamic relaxation process.…”

Section: Resultsmentioning

confidence: 76%

“…Hydroxyl-terminated polybutadiene (HTPB), as a typical binder, has been commonly used in compounding PBXs because of its good properties of low viscosity, high compatibility, and excellent mechanical properties after being cured . There are many studies on the physical and chemical behaviors of PBXs with HTPB, − and these have given some intriguing and even contrary phenomena. Xiao and co-workers studied the microscopic structure properties of HMX-based PBXs with HTPB using molecular dynamics (MD) simulations.…”

Section: Introductionmentioning

confidence: 99%

“…These interactions do not affect the stability of the PBXs but could effectively improve their mechanical features. Jaidann et al 14 investigated the interface interaction and mechanical properties of RDX-based PBXs with HTPB-DOA. They found that the main interaction is a hydrogen bond between the terminal hydroxyl of HTPB and RDX oxygen atoms, and the RDX(020)-HTPB has a more flexible mixture with increased ductility.…”

Section: Introductionmentioning

confidence: 99%

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Electron Properties and Thermal Decomposition Behaviors for HMX/HTPB Plastic-Bonded Explosives

Huang

et al. 2019

J. Phys. Chem. C

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We study the microscopic structure properties and early thermal decomposition of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX)/hydroxyl-terminated polybutadiene (HTPB) composites on the basis of density functional theory calculation and quantum-based molecular dynamics simulation. The results show that the HMX crystal surfaces are significantly stabilized by electrostatic adsorption between nitro-O and HTPB-H (both for alkyl and hydroxyl H). The corresponding electronic structure has an obvious modification, with some impurity states derived from HTPB in the forbidden band area. The initial reaction energy barrier may be reduced due to the extra active electron, but the earliest reaction sites of HMX thermal decomposition are not considerably changed. The thermal dissociation of HMX is mainly initiated with the breaking of the C–N bond, which is followed by NO2 elimination and alkyl dehydrogenation. After that, many HTPB-Hs are transferred to nitro-O to form water molecules, resulting in a delay of carbon and hydrogen oxidation of HMX. More intriguingly, the carbon chains of HTPB display considerable stability. Most of them even keep their original carbon backbone, which would act as an initial carbon nucleus and promote the carbon aggregation of small molecular residues. The presence of the HTPB binder should retard the reaction progress and reduce the reaction intensity of the HMX thermal decomposition.

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Section: Resultsmentioning

confidence: 76%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Electron Properties and Thermal Decomposition Behaviors for HMX/HTPB Plastic-Bonded Explosives

Huang

et al. 2019

J. Phys. Chem. C

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“…Reliable predictions of properties or structures of rate-dependent materials or ones with extended interfaces are also difficult to model due to the large time and space scales associated with them; for example, binders in energetic materials are usually based on polymers (often with other additives such as plasticizers or stabilizers) that exhibit both viscoelastic behavior and in some cases complex microphase-segregated morphologies and non-negligible concentration gradients in the neighborhood of interfaces. Such simulations are quite challenging within a MD framework; see, for example, Jaidann et al (2009). Nevertheless, in some instances it is possible to regard MD predictions as comprising bounding cases (for example, limit of perfect crystals).…”

Section: Simulation Of Deformation At the Molecular Scale: Structuralmentioning

confidence: 99%

Simulations of Deformation Processes in Energetic Materials

Bouma¹,

Heijden²,

Sewell³

et al. 2011

Numerical Simulations of Physical and Engineering Processes

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A Computational Study of Density of Some High Energy Molecules

Moxnes

Hansen

Jensen

et al. 2016

Propellants Explo Pyrotec

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The detonation pressure depends quadratically on the loading density of the explosives. A precise estimate of the density is thus crucial to decide if a novel energetic material is worth pursuing. In this work we investigate theoretically the crystal densities of the energetic compounds RDX, TNT, NTO, DNAM, CL‐20, DADNE, and HMX. We calculate the crystal densities by using Materials Studio 7.0 Polymorph Predictor, employing force fields and exploring molecular packing arrangements with minima in total energy. Geometry optimized molecular structures computed by density functional theory (DFT) are used as input to the density predictions. In an additional DFT study we apply two functionals, B3LYP and M06 with the 6‐31G(d) and the 6‐31G(d,p) basis sets, and the program package GAUSSIAN09. In this part of the work crystal densities are calculated by using the molecular isosurface volume (defined by the volume within a surface with an electron density of 0.001 electrons per Bohr3) alone or combined with the variance of the electrostatic potential (ESP). The Polymorph Predictor seems to overestimate the densities, but the values are very dependent on the force field strength determined by charges assigned to atoms. In the GAUSSIAN09 DFT study the densities derived by using the M06 functional are in similar agreement with experimental data as what we experienced for the B3LYP results, although both functionals appear to give slightly lower densities than reported experimentally for the majority of the molecules. On average, the densities derived by the ESP method correlate equally well with measured values as the results obtained by the isosurface method.

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Effects of Interface Interactions on Mechanical Properties in RDX-Based PBXs HTPB-DOA: Molecular Dynamics Simulations

Cited by 8 publications

References 19 publications

Electron Properties and Thermal Decomposition Behaviors for HMX/HTPB Plastic-Bonded Explosives

Electron Properties and Thermal Decomposition Behaviors for HMX/HTPB Plastic-Bonded Explosives

Simulations of Deformation Processes in Energetic Materials

A Computational Study of Density of Some High Energy Molecules

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