Determination of Binding Energy and Solubility Parameters for Functionalized Gold Nanoparticles by Molecular Dynamics Simulation

BJ Henz and PW Chung and JW Andzelm and TL Chantawansri and JL Lenhart and FL Beyer, LANGMUIR, 27, 7836-7842 (2011).

DOI: 10.1021/la2005024

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 electro-negativity 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.

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