Solvation structure and dynamics for passivated Au nanoparticle in supercritical CO2: A molecular dynamic simulation

Abstract All-atomic molecular dynamics simulations have been performed to study the interfacial structural and dynamical properties of passivated gold nanoparticles in supercritical carbon dioxide (scCO 2 ). Simulations were conducted for a 55-atom gold nanocore with thiolated perfluoropolyether as the packing ligands. The effect of solvent density and surface coverage on the structural and dynamical properties of the self-assembly monolayer (SAM) has been discussed. The simulation results demonstrate that the interface between nanoparticle and scCO 2 solvent shows a depletion region due to the preclusion of SAM. The presence of scCO 2 solvent around the passivated Au nanoparticle can lead to an enhanced extension of the surface SAM. Under full coverage, the structure and conformation of SAM are insensitive to the density change of scCO 2 fluid. This simulation results clarify the microscopic solvation mechanism of passivated nanoparticles in supercritical fluid medium and is expected to be helpful in understanding the scCO 2 -based nanoparticle dispersion behavior.