Structural Properties of HEHN- and HAN-Based Ionic Liquid Mixtures: A Polarizable Molecular Dynamics Study,The Journal of Physical Chemistry B

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Structural Properties of HEHN- and HAN-Based Ionic Liquid Mixtures: A Polarizable Molecular Dynamics Study
The Journal of Physical Chemistry B ( IF 2.8 ) Pub Date : 2023-09-30 , DOI: 10.1021/acs.jpcb.3c02649
Shehan M Parmar ₁ , Daniel D Depew ₂ , Richard E Wirz ₃ , Ghanshyam L Vaghjiani ₄

Affiliation

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.

中文翻译：

HEHN 和 HAN 基离子液体混合物的结构性质：可极化分子动力学研究

使用可极化 APPLE&P 力场对包含 2-羟乙基硝酸肼 (HEHN) 和硝酸羟铵 (HAN) 的二元混合物进行分子动力学模拟，以研究多模式推进 (MMP) 推进剂的基本特性。计算出的密度作为温度的函数与实验和类似模拟非常一致。纯 HEHN 和 HAN-HEHN 的结构特性提供了对其固有的质子性质的深入了解。径向分布函数 (RDF) 确定了位于约 2 Å 的第一溶剂化壳内的 N–H…O 和 O–H…O 的关键氢键位点。角分布函数进一步证实了具有近线性方向性的氢键的相对较强的性质。羟铵阳离子 (HA ⁺ ) 摩尔分数的增加显示了竞争性较强的氢键对整个氢键网络的影响。通过三维分布函数的主要空间图案以及近纳秒长的氢键寿命突出了质子转移反应之前可能的局部键合环境。

更新日期：2023-09-30

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