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<p>Hydrazinium <i>cyclo</i>-pentazolate (N<sub>2</sub>H<sub>5</sub>N<sub>5</sub>) is a promising high-energy-density ionic salt characterized by high enthalpy of formation and detonation velocity. To investigate its crystallization thermodynamics, the solubility of N<sub>2</sub>H<sub>5</sub>N<sub>5</sub> was determined in eleven pure solvents via the static method over the temperature range 278.15–308.15 K. Experimental results demonstrated that the solubility of N<sub>2</sub>H<sub>5</sub>N<sub>5</sub> is positively correlated with increasing temperature in the selected solvents and the solubility data is well correlated by the modified Apelblat equation, <i>λh</i> equation, Wilson model, and non-random two-liquid (NRTL) model. Furthermore, the mixing thermodynamic properties of N<sub>2</sub>H<sub>5</sub>N<sub>5</sub> in selected solvents were analyzed by the NRTL model, which indicated that the dissolution process of N<sub>2</sub>H<sub>5</sub>N<sub>5</sub> in organic solvents is spontaneous by entropy- or enthalpy-driven forces. Solute–solvent interactions were further elucidated through solvation free energy and radial distribution function (RDF) analysis. Crystal morphology predictions for N<sub>2</sub>H<sub>5</sub>N<sub>5</sub> in vacuum and various solvents revealed that dichloromethane, cyclohexane, and <i>n</i>-hexane solvents have important regulatory effects on the morphology of N<sub>2</sub>H<sub>5</sub>N<sub>5</sub>.</p>

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Thermodynamic insights into solvent-mediated crystallization and morphology control of high-energy-density hydrazinium cyclo-pentazolate

  • 期刊论文

  • 发表日期：

    2025年9月19日

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  • Xiang Chen,
  • Shi Yan,
  • Chenguang Zhu,
  • Bingcheng Hu,
  • Chong Zhang

摘要

Hydrazinium cyclo-pentazolate (N2H5N5) is a promising high-energy-density ionic salt characterized by high enthalpy of formation and detonation velocity. To investigate its crystallization thermodynamics, the solubility of N2H5N5 was determined in eleven pure solvents via the static method over the temperature range 278.15–308.15 K. Experimental results demonstrated that the solubility of N2H5N5 is positively correlated with increasing temperature in the selected solvents and the solubility data is well correlated by the modified Apelblat equation, λh equation, Wilson model, and non-random two-liquid (NRTL) model. Furthermore, the mixing thermodynamic properties of N2H5N5 in selected solvents were analyzed by the NRTL model, which indicated that the dissolution process of N2H5N5 in organic solvents is spontaneous by entropy- or enthalpy-driven forces. Solute–solvent interactions were further elucidated through solvation free energy and radial distribution function (RDF) analysis. Crystal morphology predictions for N2H5N5 in vacuum and various solvents revealed that dichloromethane, cyclohexane, and n-hexane solvents have important regulatory effects on the morphology of N2H5N5.