Monte Carlo simulations of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB): Pressure and temperature effects for the solid phase and vapor-liquid phase equilibria

Keyphrases

• Phase Equilibria 100%
• Monte Carlo Simulation 100%
• Temperature Effect 100%
• Pressure Effect 100%
• Solid Phase 100%
• Force Field 100%
• Vapor-liquid Equilibrium 100%
• 1,3,5-triamino-2,4,6-trinitrobenzene 100%
• Vapor-liquid Coexistence 66%
• Coexistence Curve 66%
• Parametrization 66%
• Amino 33%
• Nitro 33%
• Solid State 33%
• Elevated Temperature 33%
• State Data 33%
• Pressure Dependence 33%
• Thermal Expansion 33%
• Aromatic Ring 33%
• Gibbs Ensemble 33%
• Parametrized 33%
• Chemically Stable 33%
• Specific Density 33%
• Ensemble Simulation 33%
• Cohesive Energy 33%
• Aniline 33%
• Nitrobenzene 33%
• Cell Length 33%
• Solid-state Properties 33%
• Percentage Error 33%
• Unit Cell Volume 33%
• Liquid Range 33%

Chemistry

• Phase Equilibria 100%
• Monte Carlo Method 100%
• Trinitrobenzene 100%
• Energetics 25%
• Gibbs Free Energy 25%
• Specific Density 25%
• Cohesive Energy 25%
• Aromatic Structure 25%
• Unit Cell Parameter 25%
• Nitrobenzene 25%
• Critical Density 25%
• Statistical Ensemble 25%
• Critical Temperature 25%
• Thermal Expansion 25%