First principles Monte Carlo simulations of aggregation in the vapor phase of hydrogen fluoride

Physics & Astronomy

• hydrofluoric acid 100%
• vapor phases 64%
• molecules 43%
• sampling 40%
• hydrogen bonds 33%
• simulation 30%
• hydrogen 29%
• dimers 29%
• molecular interactions 19%
• trimers 19%
• destruction 15%
• dipole moments 14%
• binding energy 13%
• density functional theory 12%
• vapors 12%
• temperature dependence 10%
• sensitivity 9%
• temperature 4%
• energy 4%

Chemical Compounds

• Hydrogen Fluoride 99%
• Monte Carlo Method 85%
• Sampling 33%
• Canonical Ensemble 30%
• Phase Space 28%
• Molecule 28%
• Molecular Cluster 26%
• Hydrogen Bond 24%
• Trimer 19%
• Dipole Moment 18%
• Equilibrium Constant 17%
• Binding Energy 17%
• Size Distribution 17%
• Bond Length 17%
• Simulation 12%
• Density Functional Theory 12%
• Energy 9%