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Solvation structure and dynamics for passivated Au nanoparticle in supercritical CO2: a molecular dynamic simulation
1State Key Laboratory of Materials-Oriented Chemical Engineering, College of Chemistry and Chemical Engineering, Nanjing University of Technology, Nanjing 210009, China.
Journal of Colloid and Interface Science
|October 12, 2010
Summary
Molecular dynamics simulations reveal how gold nanoparticles interact with supercritical carbon dioxide. Ligand structure and solvent density influence nanoparticle solvation and dispersion in this supercritical fluid.
Area of Science:
- Materials Science
- Physical Chemistry
- Nanotechnology
Background:
- Passivated gold nanoparticles are utilized in various applications.
- Understanding their behavior in supercritical fluids is crucial for process development.
- Supercritical carbon dioxide (scCO(2)) offers unique solvent properties.
Purpose of the Study:
- To investigate the interfacial structural and dynamical properties of gold nanoparticles in scCO(2).
- To elucidate the effects of solvent density and surface coverage on ligand behavior.
- To clarify the microscopic solvation mechanisms of nanoparticles in supercritical media.
Main Methods:
- All-atomic molecular dynamics simulations were employed.
- A 55-atom gold nanocore with thiolated perfluoropolyether ligands was simulated.
- The influence of varying scCO(2) density and ligand surface coverage was analyzed.
Main Results:
- A depletion region was observed at the nanoparticle-scCO(2) interface, excluding the ligands.
- scCO(2) solvent promoted enhanced extension of the surface ligand layer.
- Ligand structure and conformation were found to be insensitive to scCO(2) density under full coverage.
Conclusions:
- The study clarifies the solvation mechanism of passivated nanoparticles in supercritical fluids.
- Findings provide insights into scCO(2)-based nanoparticle dispersion.
- This research aids in designing and optimizing processes involving nanoparticles in supercritical carbon dioxide.
