Journal
ACS MACRO LETTERS
Volume 4, Issue 10, Pages 1134-1138Publisher
AMER CHEMICAL SOC
DOI: 10.1021/acsmacrolett.5b00635
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Funding
- W. M. Keck Foundation
- Ohio Supercomputer Center
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Small-molecule diluents are important tools in the control of polymers' glass formation, transport, and mechanical properties. While recent work has indicated that these diluents can impose a more diverse range of effects than previously appreciated, use of these additives to rationally control polymer properties requires a predictive understanding of their effects. Here we employ molecular dynamics simulations to show that diluent-induced changes in a polymer's glass transition temperature T-g can be predicted based on the diluent's Debye-Waller factor < u(2)>, a measure of picosecond time scale rattle-space, via a functional form previously found to predict nanoconfinement-induced shifts in polymer T-g. Moreover, we show that diluent-induced alterations in polymer segmental relaxation time are related to changes in modulus and < u(2)> via the Generalized Localization Model of relaxation. These results provide new design principles for the use of oligomeric diluents in achieving independent, targeted control of structural relaxation and glassy moduli.
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