Solubility Determination and Comprehensive Analysis of the New Heat-Resistant Energetic Material TNBP
Luoluo Wang1,2, Minchang Wang1,2, Ying Kang1,2
1Xi'an Modern Chemistry Research Institute, Xi'an 710065, China.
Molecules (Basel, Switzerland)
|March 29, 2023
Summary
Solubility of 4,8-bis(2,4,6-trinitrophenyl)difurazolo [3,4-b:3
Area of Science:
- Crystallography
- Physical Chemistry
- Materials Science
Background:
- Improving crystal quality is crucial for energetic materials like 4,8-bis(2,4,6-trinitrophenyl)difurazolo [3,4-b:3',4'-e] pyrazine (TNBP).
- Understanding solubility is key to optimizing crystallization processes.
Purpose of the Study:
- To investigate the solubility of TNBP in various organic solvents.
- To elucidate the factors influencing TNBP dissolution behavior.
- To evaluate thermodynamic properties of TNBP dissolution.
Main Methods:
- Laser monitoring technique to determine solubility in six pure and four mixed solvents (293.15–353.15 K).
- Analysis using the KAT-SER model for pure solvents.
- Molecular dynamics simulations for mixed solvents.
- Correlation of experimental data with van't Hoff, modified Apelblat, and λh equations.
Main Results:
- TNBP solubility increases with temperature and main solvent content, with a noted co-solvent effect in DMSO + ethyl acetate.
- Hydrogen bonding and self-cohesiveness are primary drivers of dissolution in pure solvents.
- Molecular dynamics revealed solute-solvent and solvent-solvent interactions influencing solubility.
- The modified Apelblat model best described the experimental solubility data.
- Dissolution is an endothermic and non-spontaneous process.
Conclusions:
- The modified Apelblat equation accurately models TNBP solubility.
- Solvent properties significantly impact TNBP crystallization.
- Thermodynamic analysis indicates an endothermic, non-spontaneous dissolution process, guiding crystal growth optimization.
