Phase Behavior of Grafted Polymer Nanocomposites from
Field-Based Simulations
Version 2 2019-07-05, 13:34
Version 1 2019-07-01, 19:33
Posted on 2019-07-05 - 13:34
There
are limited theoretically predicted phase diagrams for polymer
nanocomposites (PNCs) because conventional modeling techniques are
largely unable to predict the macroscale phase behavior of PNCs. Here,
we show that recent field-based methods, including PNC field theory
(PNC-FT) and theoretically informed Langevin dynamics, can be used
to calculate phase diagrams for polymer-grafted nanoparticles (gNPs)
incorporated into a polymer matrix. We calculate binodals for the
transition from the miscible, dispersed phase to the macrophase separated
state as functions of important experimental parameters, including
the ratio of the matrix chain degree of polymerization (P) to the grafted chain degree of polymerization (N), the enthalpic repulsion between the matrix and grafted chains,
the grafting density (σ), the size of the NPs, and the NP volume
fraction. We demonstrate that thermal and polymer conformational fluctuations
enhance the degree of phase separation in gNP-PNCs, a result of depletion
interaction effects. We support this conclusion by experimentally
investigating the phase separation of poly(methyl methacrylate)-grafted
silica NPs in a polystyrene matrix as a function of P/N. The simulations only agree with experiments
when fluctuations are included because fluctuations are needed to
properly capture the depletion interactions between the gNPs. We clarify
the role of conformational entropy in driving depletion interactions
in PNCs and suggest that inconsistencies in the literature may be
due to polymer chain length effects since conformational entropy increases
with increasing chain length.
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Koski, Jason P.; Krook, Nadia M.; Ford, Jamie; Yahata, Yoshikazu; Ohno, Kohji; Murray, Christopher B.; et al. (2019). Phase Behavior of Grafted Polymer Nanocomposites from
Field-Based Simulations. ACS Publications. Collection. https://doi.org/10.1021/acs.macromol.9b00720
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AUTHORS (9)
JK
Jason P. Koski
NK
Nadia M. Krook
JF
Jamie Ford
YY
Yoshikazu Yahata
KO
Kohji Ohno
CM
Christopher B. Murray
AF
Amalie L. Frischknecht
RC
Russell J. Composto
RR
Robert A. Riggleman