Molecular Modeling of Energetic Materials: The Parameterization and Validation of Nitrate Esters in the COMPASS Force Field

Bunte, Steven W.; Sun, Huai

doi:10.21236/ada393318

Cited by 12 publications

(15 citation statements)

References 6 publications

(6 reference statements)

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“…Consequently, COMPASS is able to accurately predict the structural, conformational, vibrational, and thermophysical properties for a broad range of compounds in both isolation and condensed phases. Extensive validations have been performed [16][17][18]. The results are in good agreement with those from experiments.…”

Section: Simulationssupporting

confidence: 66%

“…The COMPASS force field [16] is used to study the structures and properties of the NC, NG, and NC + NG. Its parameters have been debugged and ascertained from the ab initio calculations, optimized according to the experimental values, and parameterized using extensive data for molecules in condensed phase.…”

Section: Simulationsmentioning

confidence: 99%

“…The results are in good agreement with those from experiments. On the other hand, this force field has been successfully employed to investigate the nitrate esters [16]. It is therefore suitable for performing MD simulations on them.…”

Section: Simulationsmentioning

confidence: 99%

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Molecular dynamics study of the structure and performance of simple and double bases propellants

Zhu

Xiao

et al. 2008

Journal of Hazardous Materials

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Section: Simulationssupporting

confidence: 66%

Section: Simulationsmentioning

confidence: 99%

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Molecular dynamics study of the structure and performance of simple and double bases propellants

Zhu

Xiao

et al. 2008

Journal of Hazardous Materials

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“…The interatomic interactions are described by the force field of condensedphase optimized molecular potential for atomistic simulation studies (COMPASS). The COMPASS was a parameterized, tested, and validated first ab initio force field, which enables an accurate and simultaneous prediction of various gas-phase properties and condensed-phase properties of most of common organic and inorganic materials [26,27]. The dynamic process is conducted to allow the system to exchange heat with environment at a constant temperature.…”

Section: Models and Methodsmentioning

confidence: 99%

N-doped porous graphene for carbon dioxide separation: a molecular dynamics study

et al. 2014

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Using molecular dynamics simulations, it is shown that N-doped porous graphene membrane can efficiently separate CO 2 from the CO 2 /CH 4 mixture. The effects of pore rim modifications, N-doping sites, initial gas pressure, and feed gas compositions on CO 2 separation performance of N-doped porous graphene membrane are also examined. It is found that gas permeability increases with increasing initial gas pressure or the feed gas percentages. Pore rim modifications with nitrogen atoms (pyridinic N) can significantly improve the selectivity of CO 2 over CH 4 owing to the enhanced electrostatic interactions compared to the unmodified one, and the all-N-modified pore-16 shows the highest CO 2 selectivity over CH 4 (*29). Doping N atoms on the graphene sheets (quaternary N) has little effect on the CO 2 selectivity. Our study demonstrates that the N-doped porous graphene is an excellent candidate for CO 2 separation, which may be beneficial for the realization of a low carbon society.

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“…It is helpful for theoretically guiding the formulation design by molecular dynamics (MD) simulations on the structures and properties of explosives [11][12][13][14][15] , polymers [16] and PBXs [10,[17][18][19] .…”

mentioning

confidence: 99%

Molecular dynamics simulations on the structures and properties of ε-CL-20-based PBXs

Xiao

Huang

et al. 2007

Sci. China Ser. B-Chem.

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Five polymer bonded explosives (PBXs) with the base explosive ε-CL-20 (hexanitrohexaazaisowurtzitane), the most important high energy density compound (HEDC), and five polymer binders (Estane 5703, GAP, HTPB, PEG, and F 2314 ) were constructed. Molecular dynamics (MD) method was employed to investigate their binding energies (E bind ), compatibility, safety, mechanical properties, and energetic properties. The information and rules were reported for choosing better binders and guiding formulation design of high energy density material (HEDM). According to the calculated binding energies, the ordering of compatibility and stability of the five PBXs was predicted as ε-CL-20/PEG > ε-CL-20/ Estane5703 ≈ ε-CL-20/GAP > ε-CL-20/HTPB > ε-CL-20/F 2314 . By pair correlation function g(r) analyses, hydrogen bonds and vdw are found to be the main interactions between the two components. The elasticity and isotropy of PBXs based ε-CL-20 can be obviously improved more than pure ε-CL-20 crystal. It is not by changing the molecular structures of ε-CL-20 for each binder to affect the sensitivity. The safety and energetic properties of these PBXs are mainly influenced by the thermal capability (C°p) and density (ρ) of binders, respectively. high energy density material (HEDM), hexanitrohexaazaisowurtzitane (CL-20), polymer bonded explosives (PBXs), molecular dynamics (MD), compatibility, safety properties, mechanical properties, energetic propertiesIt is the heated point to look for high energy density materials (HEDMs) in current energy resource and material fields, which affects the development of national security, astro-aviation, and national economy [1 -5] . HEDMs consist of high energy density compounds (HEDCs) as the main body and other additives, and its performances depend on good formulation.CL-20 (hexanitrohexaazaisowurtzitane) is the most well-known HEDC [6] , and CL-20-based polymer bonded explosives (PBXs) with a small amount of polymer binders have attracted much attention [7][8][9][10] . For example, the Lawrence Livermore National Laboratory (LLNL) in U.S.A. has prepared four kinds of CL-20-based PBXs with polymers, Estane5703 (polyurethane) and EVA (ethylene-vinylacetate copolymer) [7,9] . Bircher et al. have also prepared CL-20-based PBXs with polymers GAP (polyazideglyceraether) and HTPB (hydroxy terminated polybutadiene) and measured their performances of detonation, compatibility, and sensitivity [8] .The formulation of HEDMs and PBXs mainly depends on experiments, which wastes many resources, has longer periods, especially cannot predict the performances of unknown formulation, and theoretical direction is urgently needed. It is helpful for theoretically

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Molecular Modeling of Energetic Materials: The Parameterization and Validation of Nitrate Esters in the COMPASS Force Field

Cited by 12 publications

References 6 publications

Molecular dynamics study of the structure and performance of simple and double bases propellants

Molecular dynamics study of the structure and performance of simple and double bases propellants

N-doped porous graphene for carbon dioxide separation: a molecular dynamics study

Molecular dynamics simulations on the structures and properties of ε-CL-20-based PBXs

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