期刊
JOURNAL OF CHEMICAL PHYSICS
卷 130, 期 13, 页码 -出版社
AIP Publishing
DOI: 10.1063/1.3105336
关键词
disperse systems; filled polymers; molecular dynamics method; nanocomposites; nanoparticles; particle reinforced composites; phase diagrams; polymerisation; stochastic processes; thermodynamics
资金
- Division of Materials Science and Engineering (DMSE)
- U.S. Department of Energy (DoE) [DEAC05-00OR22725]
- Oak Ridge National Laboratory (ORNL)
The structural and dynamical properties of polymer nanocomposites are investigated using stochastic molecular dynamics simulations. For spherical nanoparticles dispersed in a polymer matrix, the results indicate that the polymer-nanoparticle interaction strength and the overall system temperature are primarily responsible for the type of dispersed state (clustering and homogeneous dispersion) achieved. A systematic study probing temperature, polymerization, and polymer-nanoparticle and nanoparticle-nanoparticle interaction strengths has been performed. In this paper, however, we focus the discussion on the results for varying polymer-nanoparticle interaction strengths at different temperatures. By examining the structure and dynamics, we show that there are two kinds of clustering transitions: one due to thermodynamic and another due to the dynamical response of the system. From these results, a representative phase diagram is developed that captures the entire simulated space and allows the easy identification of the highly dispersed and the clustered states.
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