The effect of nanoparticle shape on polymer-nanocomposite rheology and tensile strength Export

@article{citeulike:3082073, abstract = {Nanoparticles can influence the properties of polymer materials by a variety of mechanisms. With fullerene, carbon nanotube, and clay or graphene sheet nanocomposites in mind, we investigate how particle shape influences the melt shear viscosity eta and the tensile strength tau, which we determine via molecular dynamics simulations. Our simulations of compact (icosahedral), tube or rod-like, and sheet-like model nanoparticles, all at a volume fraction \&phis; \≈ 0.05, indicate an order of magnitude increase in the viscosity eta relative to the pure melt. This finding evidently can not be explained by continuum hydrodynamics and we provide evidence that the eta increase in our model nanocomposites has its origin in chain bridging between the nanoparticles. We find that this increase is the largest for the rod-like nanoparticles and least for the sheet-like nanoparticles. Curiously, the enhancements of eta and tau exhibit opposite trends with increasing chain length N and with particle shape anisotropy. Evidently, the concept of bridging chains alone cannot account for the increase in tau and we suggest that the deformability or flexibility of the sheet nanoparticles contributes to nanocomposite strength and toughness by reducing the relative value of the Poisson ratio of the composite. The molecular dynamics simulations in the present work focus on the reference case where the modification of the melt structure associated with glass-formation and entanglement interactions should not be an issue. Since many applications require good particle dispersion, we also focus on the case where the polymer-particle interactions favor nanoparticle dispersion. Our simulations point to a substantial contribution of nanoparticle shape to both mechanical and processing properties of polymer nanocomposites. {\copyright} 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 1882-1897, 2007}, address = {Department of Physics, Wesleyan University, Middletown, Connecticut 06459; Polymers Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899}, author = {Knauert, Scott T. and Douglas, Jack F. and Starr, Francis W.}, citeulike-article-id = {3082073}, citeulike-linkout-0 = {http://dx.doi.org/10.1002/polb.21176}, citeulike-linkout-1 = {http://www3.interscience.wiley.com/cgi-bin/abstract/114277526/ABSTRACT}, doi = {10.1002/polb.21176}, journal = {Journal of Polymer Science Part B: Polymer Physics}, keywords = {2009\_rinko\_zenki, jspp\_cae, molecular\_dynamics, nanocomposite, pel, potential\_energy\_landscape, reader\_t, respa, rheology, sllod}, number = {14}, pages = {1882--1897}, posted-at = {2009-06-19 08:25:51}, priority = {2}, title = {The effect of nanoparticle shape on polymer-nanocomposite rheology and tensile strength}, url = {http://dx.doi.org/10.1002/polb.21176}, volume = {45}, year = {2007} }

TY - JOUR ID - citeulike:3082073 L3 - citeulike-article-id:3082073 N2 - Nanoparticles can influence the properties of polymer materials by a variety of mechanisms. With fullerene, carbon nanotube, and clay or graphene sheet nanocomposites in mind, we investigate how particle shape influences the melt shear viscosity eta and the tensile strength tau, which we determine via molecular dynamics simulations. Our simulations of compact (icosahedral), tube or rod-like, and sheet-like model nanoparticles, all at a volume fraction &phis; ≈ 0.05, indicate an order of magnitude increase in the viscosity eta relative to the pure melt. This finding evidently can not be explained by continuum hydrodynamics and we provide evidence that the eta increase in our model nanocomposites has its origin in chain bridging between the nanoparticles. We find that this increase is the largest for the rod-like nanoparticles and least for the sheet-like nanoparticles. Curiously, the enhancements of eta and tau exhibit opposite trends with increasing chain length N and with particle shape anisotropy. Evidently, the concept of bridging chains alone cannot account for the increase in tau and we suggest that the deformability or flexibility of the sheet nanoparticles contributes to nanocomposite strength and toughness by reducing the relative value of the Poisson ratio of the composite. The molecular dynamics simulations in the present work focus on the reference case where the modification of the melt structure associated with glass-formation and entanglement interactions should not be an issue. Since many applications require good particle dispersion, we also focus on the case where the polymer-particle interactions favor nanoparticle dispersion. Our simulations point to a substantial contribution of nanoparticle shape to both mechanical and processing properties of polymer nanocomposites. © 2007 Wiley Periodicals, Inc. J Polym Sci Part B: Polym Phys 45: 1882-1897, 2007 IS - 14 JF - Journal of Polymer Science Part B: Polymer Physics AD - Department of Physics, Wesleyan University, Middletown, Connecticut 06459; Polymers Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899 EP - 1897 TI - The effect of nanoparticle shape on polymer-nanocomposite rheology and tensile strength VL - 45 SP - 1882 KW - 2009_rinko_zenki KW - jspp_cae KW - molecular_dynamics KW - nanocomposite KW - pel KW - potential_energy_landscape KW - reader_t KW - respa KW - rheology KW - sllod AU - Knauert, Scott AU - Douglas, Jack AU - Starr, Francis PY - 2007/// UR - http://dx.doi.org/10.1002/polb.21176 ER -