Determination of binding energy and solubility parameters for functionalized gold nanoparticles by molecular dynamics simulation.

The binding energy, density, and solubility of functionalized gold nanoparticles in a vacuum are computed using molecular dynamics simulations. Numerous parameters including surface coverage fraction, functional group (-CH(3), -OH, -NH(2)), and nanoparticle orientation are considered. The analysis includes computation of minimum interparticle binding distances and energies and an analysis of mechanisms that may contribute to changes in system potential energy.

Molecular dynamic simulation of dicarboxylic acid coated aqueous aerosol: structure and processing of water vapor.

Organic monolayers at the surfaces of aqueous aerosols play an important role in determining the mass, heat transfer rate and surface reactivity of atmospheric aerosols. They can potentially contribute to the formation of cloud condensation nuclei (CCN) and are involved in a series of chemical reactions occurring in atmosphere. Recent studies even suggest that organic-coated interfaces could have played some role in prebiotic biochemistry and the origin of life.

Mechano-chemical stability of gold nanoparticles coated with alkanethiolate SAMs.

Molecular dynamics simulations are used to probe the structure and stability of alkanethiolate self-assembled monolayers (SAMs) on gold nanoparticles. We observed that the surface of gold nanoparticles becomes highly corrugated by the adsorption of the SAMs. Furthermore, as the temperature is increased, the SAMs dissolve into the gold nanoparticle, creating a liquid mixture at temperatures much lower than the melting temperature of the gold nanoparticle.