Computational and experimental study of the behavior of cyano-based ionic liquids in aqueous solution

Keyphrases

• Ionic Liquid 100%
• Cyano 100%
• Aqueous Solution 100%
• 1-butyl-3-methylimidazolium 80%
• Water Activity 60%
• Hydrogen Bonds (H-bonds) 40%
• 1-ethyl-3-methylimidazolium 40%
• Anions 40%
• Conductor-like Screening Model for Real Solvents (COSMO-RS) 40%
• Activity Coefficient 40%
• Tricyanomethanide 40%
• 1-Butyl-3-methylimidazolium Dicyanamide 40%
• Tetracyanoborate 40%
• Solvation 40%
• Thiocyanate 20%
• Liquid-like 20%
• Interactions with Water 20%
• Computational Approach 20%
• Atomic Level 20%
• Classical Molecular Dynamics Simulations 20%
• Activity Data 20%
• Computational Data 20%
• Dicyanamide 20%

Chemistry

• Ionic Liquid 100%
• 1-Butyl-3-Methylimidazolium 100%
• Aqueous Solution 100%
• Solution 100%
• 1-Ethyl-3-Methylimidazolium 33%
• Solvation 33%
• Hydrogen Bond 33%
• Thiocyanate 16%
• Molecular dynamics simulation 16%