Force field for the atomistic simulation of the properties of hydrazine, organic hydrazine derivatives, and energetic hydrazinium ionic liquids*
نویسندگان
چکیده
A force field (FF) is reported for hydrazine (N2H4) and organic hydrazine derivatives, including monomethylhydrazine, 1,1-dimethylhydrazine, monoethyl hydrazine, and 2-hydroxyethylhydrazine. The FF successfully reproduces a range of equilibrium properties, including vapor–liquid coexistence densities, vapor pressures, enthalpies of vaporization, and critical properties. Several dynamic properties, including self-diffusion coefficients and rotational time constants, are reported and found to be qualitatively consistent with experimental viscosities. Using this as a basis, a FF is also developed for the protonated forms of these species, i.e., hydrazinium-based cations. Properties of 1:1 energetic salts formed by pairing these cations with the nitrate anion are computed and compared with a limited amount of experimental data. The simulations indicate that the ionic liquid (IL) 2-hydroxyethylhydra zinum nitrate (2-HEHN) has significantly slower dynamics than the other hydrazinium ILs.
منابع مشابه
بررسی مایعات یونی خود مشتعل شونده
Because of high toxicity of hydrazine and its derivatives, many efforts are conducted to finding alternative for hydrazine in hypergolic fuels which meanwhile can do spontaneous ignition, has a low environment risk. Due to high reducing ability of hydrazine, usage of powerful conducing agents’ idea was interested. These conducting agents required to improvement in order to use as a hyperg...
متن کاملHigh-nitrogen Compounds for Use in Low-erosivity Gun Propellants
Nitrogen rich compounds are suitable as ingredients in low smoke propellant charges. Several high-N energetic materials are presented which are based on tetrazoles. Tetrazoles are an unique class of compounds, since they combine a high nitrogen content and a high heat of formation with good thermal and kinetic stabilities due to their aromatic ring system. The reaction of 5azidotetrazole with h...
متن کاملDual-Mode Propellant Properties and Performance Analysis of Energetic Ionic Liquids
Imidazole-based energetic ionic liquids capable of dual-mode chemical monopropellant or bipropellant and electric electrospray rocket propulsion are investigated. A literature review of ionic liquid physical properties is conducted to determine an initial set of ionic liquids that show favorable physical properties for both modes, followed by numerical and analytical performance simulations. Of...
متن کاملAn Improvement to the Properties of GAP Binder with Energetic Ionic Liquids
Glycidyl azide polymer (GAP) is used as a binder in the propellants. Energetic ionic liquids are used as a plasticizer to correct the properties of polymer. In this study, first ionic liquid was bonded to the GAP by certain amount and then the energetic anions of nitrate (NO3) and azide (N3) were used to exchange anion. FTIR analyses confirm accurately anions exchange. DSC, viscometer and heat ...
متن کاملExploiting hydrophobic borohydride-rich ionic liquids as faster-igniting rocket fuels.
A family of hydrophobic borohydride-rich ionic liquids was developed, which exhibited the shortest ignition delay times of 1.7 milliseconds and the lowest viscosity (10 mPa s) of hypergolic ionic fluids, demonstrating their great potential as faster-igniting rocket fuels to replace toxic hydrazine derivatives in liquid bipropellant formulations.
متن کامل