We use atomistic molecular dynamics simulations to model the solubility of colloidal nanoparticles in different solvents. We consider nanoparticles of diameters 2nm and 8nm core with perfluoroalkane ligands and three different solvents (acetone, isopropanol and perfluorohexane).  We analyze the distributions of ligands configurations for different nanoparticles and solvents, and evaluate the approximate binding energies of the particles and solvents. From these data, we deduce that the nanoparticle solubility is controlled by the solvent type, the particle diameter, the density of its ligands, the solvent-accessible surface area of the ligands, the dipole moment orientation of the ligands, and other features of the nanoparticle surface. The simulation results are compared in detail with the experimental data obtained by our collaborators.

Molecular dynamics simulations of colloidal nanoparticles solvation

249th National Meeting (2015)

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