Journal article
Effect of shear on nanoparticle dispersion in polymer melts:A coarse-grained molecular dynamics study
The Journal of chemical physics, v 132(2), pp 024901-024901-11
08 Jan 2010
PMID: 20095703
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
Coarse-grained, molecular dynamics (MD) simulations have been conducted to study the effect of shear flow on polymer nanocomposite systems. In particular, the interactions between different components have been tuned such that the nanoparticle-nanoparticle attraction is stronger than nanoparticle-polymer interaction, and therefore, the final equilibrium state for such systems is one with clustered nanoparticles. In the current study, we focus on how shear flow affects the kinetics of particle aggregation at the very initial stages in systems with polymers of different chain lengths. The particle volume fraction and size are kept fixed at 0.1 and 1.7 MD units, respectively. Through this work, shear has been shown to significantly slow down nanoparticle aggregation, an effect that was found to be a strong function of both polymer chain length and shear rate. To understand our findings, a systematic study on effect of shear on particle diffusion and an analysis of relative time scales of different mechanisms causing particle aggregation have been conducted. The aggregation rate obtained from the time scale analysis is in good agreement with that determined from the aggregation time derived from the pair correlation function monitored during simulations.
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Details
- Title
- Effect of shear on nanoparticle dispersion in polymer melts:A coarse-grained molecular dynamics study
- Creators
- Vibha Kalra - School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, New York 14853, USAFernando Escobedo - School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, New York 14853, USAYong Joo - School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, New York 14853, USA
- Publication Details
- The Journal of chemical physics, v 132(2), pp 024901-024901-11
- Publisher
- American Institute of Physics
- Resource Type
- Journal article
- Academic Unit
- Chemical and Biological Engineering
- Web of Science ID
- WOS:000273689000049
- Scopus ID
- 2-s2.0-74549201648
- Other Identifier
- 991014878369304721
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- Web of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical