Molecular dynamics and density functional study of the structure of hairy particles at a hard wall

M Borowko and W Rzysko and S Sokolowski and O Pizio, JOURNAL OF MOLECULAR LIQUIDS, 270, 191-202 (2018).

DOI: 10.1016/j.molliq.2017.11.146

We study models of hairy nanoparticles in contact with a hard wall. According to the first model the ligands are grafted to a spherical core, while in the second model they can slide over the core surface. Using Molecular Dynamics simulations we investigate the differences in the structure of both system close to the wall. In order to characterize the distribution of the ligands around the core we have calculated the end-to-end distances of the ligands and the lengths and orientation of the mass dipoles. Moreover, for the model with mobile ligands we also employed a density functional approach to obtain the density profiles. We have found that the proposed version of the theory is capable to predict the structure of the system with a reasonable accuracy. (C) 2017 Elsevier B.V. All rights reserved.

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