Journal article
Coarse-grained molecular dynamics simulation on the placement of nanoparticles within symmetric diblock copolymers under shear flow
The Journal of chemical physics, v 128(16), pp 164909-164909
28 Apr 2008
PMID: 18447502
Featured in Collection : UN Sustainable Development Goals @ Drexel
Abstract
We present molecular dynamics simulations coupled with a dissipative particle dynamics thermostat to model and simulate the behavior of symmetric diblock copolymer/nanoparticle systems under simple shear flow. We consider two categories of nanoparticles, one with selective interactions toward one of the blocks of a model diblock copolymer and the other with nonselective interactions with both blocks. For the selective nanoparticles, we consider additional variants by changing the particle diameter and the particle-polymer interaction potential. The aim of our present study is to understand how the nanoparticles disperse in a block copolymer system under shear flow and how the presence of nanoparticles affects the rheology, structure, and flow behavior of block copolymer systems. We keep the volume fraction of nanoparticles low (0.1) to preserve lamellar morphology in the nanocomposite. Our results show that shear can have a pronounced effect on the location of nanoparticles in block copolymers and can therefore be used as another parameter to control nanocomposite self-assembly. In addition, we investigate the effect of nanoparticles on shear-induced lamellar transition from parallel to perpendicular orientation to further elucidate nanocomposite behavior under shear, which is an important tool to induce long-range order in self-assembling materials such as block copolymers.
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Details
- Title
- Coarse-grained molecular dynamics simulation on the placement of nanoparticles within symmetric diblock copolymers under shear flow
- Creators
- Vibha Kalra - School of Chemical and Biomolecular Engineering, Cornell University, Ithaca, New York, 14853, USASergio MendezFernando EscobedoYong Lak Joo
- Publication Details
- The Journal of chemical physics, v 128(16), pp 164909-164909
- Publisher
- American Institute of Physics (AIP); United States
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Chemical and Biological Engineering
- Web of Science ID
- WOS:000255456300091
- Scopus ID
- 2-s2.0-42949173007
- Other Identifier
- 991014877909304721
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InCites Highlights
Data related to this publication, from InCites Benchmarking & Analytics tool:
- Web of Science research areas
- Chemistry, Physical
- Physics, Atomic, Molecular & Chemical