期刊
MACROMOLECULAR THEORY AND SIMULATIONS
卷 21, 期 2, 页码 98-105出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/mats.201100048
关键词
melts; molecular dynamics simulations; nanoparticles; stiffness; thin films
资金
- U.S. Department of Energy [DE-FG02-05ER46211]
- Center for Integrated Nanotechnologies, a U.S. Department of Energy, Office of Basic Energy Sciences user facility at Los Alamos National Laboratory [DE-AC52-06NA25396]
- Sandia National Laboratories [DE-AC04-94AL85000]
Nanoparticles in a flexible polymer melt film often segregate to the substrate due to attractive depletion interactions between the nanoparticles and the substrate. Here, molecular dynamics simulations are performed to study the effect of chain stiffness on this segregation. The nanoparticles are modeled as spheres and the polymers as semi-flexible bead-spring chains. Both purely repulsive and attractive forces are considered, while assuming non-selective interactions among all species. The nanoparticles are found to be well-dispersed in the system having repulsive forces only and aggregate into clusters in the completely attractive system. For the repulsive system, adding chain stiffness substantially decreases the nanoparticles' segregation, and hence their concentration, at the substrate.
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