Theory and Simulation of Attractive Nanoparticle Transport in Polymer Melts

Yamamoto, Umi; Carrillo, Jan-Michael Y.; Bocharova, Vera; Sokolov, Alexei P.; Sumpter, Bobby G.; Schweizer, Kenneth

doi:10.1021/acs.macromol.7b02694

Theory and Simulation of Attractive Nanoparticle Transport in Polymer Melts

Journal Article · Mon Mar 05 23:00:00 EST 2018 · Macromolecules

DOI:https://doi.org/10.1021/acs.macromol.7b02694· OSTI ID:1430614

Yamamoto, Umi ^[1]; ^[2]; ^[3]; ^[4]; ^[2]; Schweizer, Kenneth ^[5]

Univ. of Illinois, Urbana, IL (United States). Dept. of Physics; California Inst. of Technology (CalTech), Pasadena, CA (United States). Division of Chemistry and Chemical Engineering
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Center for Nanophase Materials Science (CNMS)
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division
Oak Ridge National Lab. (ORNL), Oak Ridge, TN (United States). Chemical Sciences Division; Univ. of Tennessee, Knoxville, TN (United States). Dept. of Chemistry
Univ. of Illinois, Urbana-Champaign, IL (United States). Dept. of Materials Science, Dept. of Chemistry, and Frederick Seitz Materials Research Lab.

We theoretically study the diffusion of a single attractive nanoparticle (NP) in unentangled and entangled polymer melts based on combining microscopic “core–shell” and “vehicle” mechanisms in a dynamic bond percolation theory framework. A physical picture is constructed which addresses the role of chain length (N), degree of entanglement, nanoparticle size, and NP–polymer attraction strength. The nanoparticle diffusion constant is predicted to initially decrease with N due to the dominance of the core–shell mechanism, then to cross over to the vehicle diffusion regime with a weaker N dependence, and eventually plateau at large enough N. This behavior corresponds to decoupling of NP diffusivity from the macroscopic melt viscosity, which is reminiscent of repulsive NPs in entangled melts, but here it occurs for a distinct physical reason. Specifically, it reflects a crossover to a transport mechanism whereby nanoparticles adsorb on polymer chains and diffuse using them as “vehicles” over a characteristic desorption time scale. Repetition of random desorption events then leads to Fickian long time NP diffusion. Complementary simulations for a range of chain lengths and low to moderate NP–polymer attraction strengths are also performed. They allow testing of the proposed diffusion mechanisms and qualitatively support the theoretically predicted dynamic crossover behavior. In conclusion, when the desorption time is smaller than or comparable to the onset of entangled polymer dynamics, the NP diffusivity becomes almost chain length independent.

View Accepted Manuscript (DOE)

Research Organization:: Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States). Oak Ridge Leadership Computing Facility (OLCF); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC05-00OR22725

OSTI ID:: 1430614

Journal Information:: Macromolecules, Journal Name: Macromolecules Journal Issue: 6 Vol. 51; ISSN 0024-9297

Publisher:: American Chemical SocietyCopyright Statement

Country of Publication:: United States

Language:: English

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Miscibility and Nanoparticle Diffusion in Ionic Nanocomposites V., Karatrantos, Argyrios,; Yao, Koutsawa,; Philippe, Dubois, ETH Zurich https://doi.org/10.3929/ethz-b-000289698	text	January 2018
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