Formation and fragmentation of 2-hydroxyethylhydrazinium nitrate (HEHN) cluster ions: a combined electrospray ionization mass spectrometry, molecular dynamics and reaction potential surface study

Zhou, Wenjing; Chambreau, Steven D.; Vaghjiani, Ghanshyam L.

doi:10.1039/d3cp02610h

Cited by 4 publications

(2 citation statements)

References 102 publications

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“…However, as both Patrick et al 96 and Zeng et al 136 point out, local charge distribution is heavily influenced by the surrounding medium�larger cluster sizes consistently showed less pronounced proton mobility due to "microsolvation" effects (or more commonly, "solvent effects" 160 ). Finally, the different behaviors of HAN and HEHN electrosprays recently observed by Zhou and co-worker 104,161 may be explained through the nature of their respective H-bonding networks that provide a mechanism for proton transfer.…”

Section: ■ Results and Discussionmentioning

confidence: 87%

Structural Properties of HEHN- and HAN-Based Ionic Liquid Mixtures: A Polarizable Molecular Dynamics Study

Parmar,

Depew,

Wirz

et al. 2023

J. Phys. Chem. B

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Molecular dynamics simulations of binary mixtures comprising 2-hydroxyethylhydrazinium nitrate (HEHN) and hydroxylammonium nitrate (HAN) were conducted using the polarizable APPLE&P force field to investigate fundamental properties of multimode propulsion (MMP) propellants. Calculated densities as a function of temperature were in good agreement with experiments and similar simulations. The structural properties of neat HEHN and HAN–HEHN provided insights into their inherent, protic nature. Radial distribution functions (RDFs) identified key hydrogen bonding sites located at N–H···O and O–H···O within a first solvation shell of approximately 2 Å. Angular distribution functions further affirmed the relatively strong nature of the hydrogen bonds with nearly linear directionality. The increased hydroxylammonium cation (HA+) mole fraction shows the influence of competitively strong hydrogen bonds on the overall hydrogen bond network. Dominant spatial motifs via three-dimensional distribution functions along with nearly nanosecond-long hydrogen bond lifetimes highlight the local bonding environment that may precede proton transfer reactions.

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Section: ■ Results and Discussionmentioning

confidence: 87%

Structural Properties of HEHN- and HAN-Based Ionic Liquid Mixtures: A Polarizable Molecular Dynamics Study

Parmar,

Depew,

Wirz

et al. 2023

J. Phys. Chem. B

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“…Among them, HAN is a high-energy ionic liquid. As a new rocket propellant with low toxicity, low boiling point, high density, and high energy pulse, − it is considered one of the most promising alternatives to hydrazine. − HEHN has been proposed as an additive to unsymmetrical dimethylhydrazine (UDMH) to improve fuel performance . HEHN was also considered a suitable substitute for Otto fuel II monopropellant in propulsion systems .…”

Section: Introductionmentioning

confidence: 99%

Experimental and Theoretical Studies of HAN and HEHN Pyrolysis at Low Pressure

Zhu,

Lei,

Liu

et al. 2024

Energy Fuels

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Nitro-based ionic liquids are promising green propellants that have been studied as substitutes for hydrazine. An in-depth study of their thermal decomposition mechanism is important to further improve their combustion efficiency. In this work, pyrolysis experiments of hydroxylamine nitrate (HAN) and 2-hydroxyethylhydrazinium nitrate (HEHN) were carried out by using a flow reactor combined with synchrotron vacuum ultraviolet photoionization mass spectrometry. The mole fraction distribution of the pyrolysis products was quantitatively measured. In addition, to further understand the decomposition mechanism of nitro-based ionic liquids, we performed quantum chemical calculations on 2-hydroxyethylhydrazine (HEH), the initial decomposition product of HEHN, at the CCSD(T)/BH&HLYP/6-311++G(d,p) level. The calculation results show that bond fission and hydrogen migration are potential driving forces in the overall pyrolysis process. In particular, nitric acid plays an important role in the autocatalytic decomposition behavior of HEH. These results on the thermal decomposition of these two ionic liquids provide valuable references for the future kinetic modeling of nitro-based ionic liquids.

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Unraveling the Roles of Ionic Size and Hydrogen Bonding in Electric Field-Driven Ion Emission from Hydroxylamine Nitrate-Based Ionic Liquids

Su,

Yao,

et al. 2024

J. Phys. Chem. B

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Formation and fragmentation of 2-hydroxyethylhydrazinium nitrate (HEHN) cluster ions: a combined electrospray ionization mass spectrometry, molecular dynamics and reaction potential surface study

Abstract: The 2-hydroxyethylhydrazinium nitrate ([HOCH2CH2NH2NH2]+NO3-, HEHN) ionic liquid has the potential to power both electric and chemical thrusters and provide a wider range of specific impulse needs. To characterize its capabilities...

Cited by 4 publications

References 102 publications

Structural Properties of HEHN- and HAN-Based Ionic Liquid Mixtures: A Polarizable Molecular Dynamics Study

Structural Properties of HEHN- and HAN-Based Ionic Liquid Mixtures: A Polarizable Molecular Dynamics Study

Experimental and Theoretical Studies of HAN and HEHN Pyrolysis at Low Pressure

Unraveling the Roles of Ionic Size and Hydrogen Bonding in Electric Field-Driven Ion Emission from Hydroxylamine Nitrate-Based Ionic Liquids

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