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Classical density functional theory for nanoparticle-laden droplets
Melih Gül1, A J Archer2, B D Goddard3
1Institute for Theoretical Physics, University of Tübingen, Auf der Morgenstelle 14, 72076 Tübingen, Germany.
The Journal of Chemical Physics
|September 18, 2025
Summary
Adding nanoparticles to liquid droplets enhances their stability against evaporation. This finding is crucial for understanding aerosol behavior, especially in the context of airborne disease transmission like COVID-19.
Area of Science:
- Physical Chemistry
- Thermodynamics
- Fluid Dynamics
Background:
- Liquid droplets in open containers are thermodynamically unstable and prone to rapid evaporation.
- Nanoparticles or solutes can alter the thermodynamic stability of liquid droplets.
Purpose of the Study:
- To extend previous lattice density functional theory (DFT) models using continuum DFT.
- To investigate the thermodynamic stability and structural properties of nanoparticle-laden droplets with varying nanoparticle-to-solvent size ratios (up to 10:1).
Main Methods:
- Employed continuum density functional theory (DFT) to model fluid and nanoparticle density distributions.
- Extended previous lattice DFT findings to a more accurate continuum model.
Main Results:
- Continuum DFT results align well with previous lattice DFT findings.
- Refined understanding of the stability and structure of nanoparticle-laden droplets.
- Demonstrated that dissolved nanoparticles can stabilize droplets against evaporation.
Conclusions:
- Nanoparticle-laden droplets exhibit enhanced thermodynamic stability.
- This research provides critical insights into the behavior of aerosol particles, relevant to understanding airborne disease transmission (e.g., COVID-19).
- The study highlights the importance of aerosol stability and lifetime in disease spread assessment.
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