title: Determination of binding energy and solubility parameters for functionalized gold nanoparticles by molecular dynamics simulation.
abstract: 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. A number of interesting trends and results are observed, such as increasing binding distance with higher terminal group electronegativity and a minimum particle-particle binding energy (solubility parameter) based upon surface coverage. These results provide a fundamental understanding of ligand-coated nanoparticle interactions required for the design and processing of high-density polymer composites. The computational model and results are presented as support for these conclusions.
authors: U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, USA. brian.j.henz@us.army.mil
authors: Brian J
authors: BJ
authors: Henz
authors: Peter W
authors: PW
authors: Chung
authors: Jan W
authors: JW
authors: Andzelm
authors: Tanya L
authors: TL
authors: Chantawansri
authors: Joseph L
authors: JL
authors: Lenhart
authors: Frederick L
authors: FL
authors: Beyer