Molecular dynamics and density functional theory studies of γ-butyrolactone (GBL) + ethanol and γ-valerolactone (GVL) + ethanol liquid mixtures

Engineering & Materials Science

• Density functional theory 100%
• Molecular dynamics 75%
• Ethanol 67%
• Liquids 44%
• Hydrogen bonds 26%
• Hydrogen 22%
• Oxygen 15%
• Alcohols 10%
• Molecules 9%
• Thermodynamics 8%
• Chemical analysis 6%
• Gases 5%
• Computer simulation 5%
• Industry 4%

Chemical Compounds

• Liquid Mixture 76%
• Lactone 63%
• Molecular Dynamics 49%
• Ethanol 43%
• Lactone Ring 25%
• Ab Initio Calculation 16%
• Structure of the Liquid 14%
• Simulation 12%
• Liquid 10%
• Hydrogen 9%
• Dioxygen 9%
• Methyl Group 8%
• Industry 7%
• Force 6%
• Thermodynamics 5%
• Hydrogen Bond 5%
• Alcohol 5%
• Gas 5%
• Mixture 4%
• Molecule 3%
• Application 3%

Physics & Astronomy

• ethyl alcohol 65%
• density functional theory 51%
• molecular dynamics 48%
• liquids 35%
• rings 19%
• interactions 18%
• hydrogen 11%
• oxygen 11%
• alcohols 10%
• hydrogen bonds 9%
• field theory (physics) 9%
• liquid phases 8%
• industries 7%
• vapor phases 7%
• simulation 7%
• thermodynamics 6%
• molecules 5%