Determination of binding energy and solubility parameters for functionalized gold nanoparticles by molecular dynamics simulation |
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Authors: | Henz Brian J Chung Peter W Andzelm Jan W Chantawansri Tanya L Lenhart Joseph L Beyer Frederick L |
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Affiliation: | U.S. Army Research Laboratory, Aberdeen Proving Ground, Maryland 21005, USA. brian.j.henz@us.army.mil |
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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. |
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