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Evaluation of interfacial affinity between surface-modified metal oxide and solvent mixture using molecular dynamics
Yuto Sato1, Yoichiro Kurosawa1, Takamasa Saito1
1Department of Chemical Engineering, Graduate School of Engineering, Tohoku University, 6-6-07 Aramaki, Aoba-ku, Sendai, Miyagi 980-8579, Japan.
The Journal of Chemical Physics
|August 15, 2025
Summary
Controlling nanoparticle stability with solvent mixtures is key for industrial use. This study reveals how solvent distribution near modifiers, not just surface adsorption, dictates nanoparticle affinity in mixtures.
Area of Science:
- Materials Science
- Nanotechnology
- Computational Chemistry
Background:
- Controlling colloidal stability of surface-modified nanoparticles is crucial for industrial applications.
- Understanding solvent mixture effects on nanoparticle-solvent interactions is essential but mechanistically unclear.
Purpose of the Study:
- To investigate the molecular-level mechanisms governing the interfacial affinity of decanoic acid-modified alumina nanoparticles in binary organic solvent mixtures.
- To evaluate the influence of solvent composition on nanoparticle colloidal stability.
Main Methods:
- Molecular dynamics simulations were employed to model the interface between decanoic acid-modified Al2O3 nanoparticles and cyclohexane-ethanol mixtures.
- Thermodynamic integration was used to calculate the work of adhesion and the work required to strip solvents from modifiers.
Main Results:
- Ethanol preferentially adsorbs to the Al2O3 surface, while cyclohexane surrounds the decanoic acid modifiers.
- Calculated work of adhesion was high with ethanol due to strong Al2O3-ethanol interaction, but inconsistent with experimental dispersion.
- Work to strip solvents from modifiers decreased above an ethanol threshold, correlating with experimental observations and indicating the importance of modifier-solvent interactions.
Conclusions:
- Interfacial affinity of surface-modified nanoparticles in solvent mixtures is influenced by the distribution of solvents around the modifiers, not solely by surface adsorption.
- A new evaluation method focusing on modifier-solvent interactions provides better insights into colloidal stability.
- Findings offer molecular-level understanding for optimizing solvent systems in nanoparticle applications.
