Investigation of propyl ethanoate + C6-C10 1-alkanols: experimental properties, molecular dynamics, and quantum chemical insights.

Key Points

• This research investigates how propyl ethanoate affects hydrogen-bond networks and thermophysical properties in ester-alkanol mixtures.
• Analyzed the void spaces to assess hydrogen-bond disruptions by PE.
• Conducted molecular dynamics simulations to observe interactions at varying temperatures.
• Examined the relationship between microstructural changes and macroscopic properties.
• Increased temperature led to larger voids in the cavity radius distributions.
• Observed positive excess molar volumes and negative viscosity deviations are linked to structural asymmetries.
• Found that disruption of hydrogen bonds by PE significantly impacts the thermophysical behavior.