Using molecular dynamics, we evaluate the potential of mean force for two models of hybrid nanoparticles, namely, for the models with fixed and movable chain ligands. We also investigate the structure of segments of chains around nanoparticles and its change when one nanoparticle approaches the other. In the case of an isolated particle, we also employ a density functional theory to compute the segment density profiles. Moreover, to determine the structure of segments around a core, we have employed the concept of the so-called mass dipoles.
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Research Article| July 25 2017
Effective interactions between a pair of particles modified with tethered chains
Ł. Baran, S. Sokołowski; Effective interactions between a pair of particles modified with tethered chains. J. Chem. Phys. 28 July 2017; 147 (4): 044903. https://doi.org/10.1063/1.4994919
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