Overcoming Interfacial Kinetic Barriers in 5-Hydroxymethylfurfural Extraction Using Salt and Amphiphilic Modifiers in...

Area of Science:

• Biomass conversion
• Sustainable chemistry
• Chemical engineering

Background:

• 5-Hydroxymethylfurfural (HMF) is a key platform chemical derived from biomass.
• HMF production faces challenges like humin formation and instability in aqueous acidic conditions.
• Efficient in situ extraction is needed to stabilize HMF and improve yields.

Purpose of the Study:

• To investigate water-supercritical CO2 biphasic systems for HMF extraction.
• To understand how interfacial properties influence HMF partitioning under varying conditions.
• To develop strategies for enhanced HMF extraction and stabilization.

Main Methods:

• Molecular dynamics (MD) simulations were used to study water-scCO2 interfaces.
• Enhanced sampling simulations calculated free energies to understand HMF partitioning.
• Simulations explored the effects of temperature, pressure, and salt concentration.

Main Results:

• Salt concentration significantly impacts interfacial structure and tension more than pressure.
• HMF preferentially accumulates at the interface due to kinetic barriers, despite increased affinity for scCO2 at higher salt/pressure.
• Amphiphilic modifiers, like isopropanol, enhance HMF transport and stabilization in scCO2.

Conclusions:

• Interfacial properties critically control HMF extraction efficiency in water-scCO2 systems.
• Optimizing salt concentration and using amphiphilic modifiers can significantly improve HMF recovery.
• This work provides a simulation-guided approach for designing efficient HMF extraction processes.