Kinetics of Acid-Catalyzed Dehydration of Alcohols in Mixed Solvent Modeled by Multiscale DFT/MD

Engineering & Materials Science

• Density functional theory 100%
• Dehydration 83%
• Molecular dynamics 75%
• Alcohols 73%
• Solvation 71%
• Acids 60%
• Free energy 53%
• Catalysis 44%
• Reaction intermediates 39%
• Fructose 36%
• Water 36%
• Butenes 27%
• Protons 26%
• Coulomb interactions 17%
• Rate constants 13%
• Reaction kinetics 12%
• Biomass 10%
• Catalysts 9%
• Chemical analysis 7%
• Gases 6%
• Communication 5%

Chemical Compounds

• Solvation 57%
• Dehydration 56%
• Molecular Dynamics 49%
• Density Functional Theory 41%
• Alcohol 40%
• Fructose 35%
• Reaction Intermediate 35%
• Catalysis 32%
• Solvent 31%
• Transition State 27%
• Proton 21%
• Molecular Cluster 21%
• Aqueous Solvent 19%
• Reaction Step 17%
• Communication 15%
• Mixture 14%
• Rate Constant 10%
• Catalyst 6%