Communication: Relationship between solute localization and diffusion in a dynamically constrained polymer system
DM Saylor and S Jawahery and JS Silverstein and C Forrey, JOURNAL OF CHEMICAL PHYSICS, 145, 031106 (2016).
We investigate the link between dynamic localization, characterized by the Debye-Waller factor, < u(2)>, and solute self-diffusivity, D, in a polymer system using atomistic molecular dynamics simulations and vapor sorption experiments. We find a linear relationship between ln D and 1/< u(2)>. over more than four decades of D, encompassing most of the glass formation regime. The observed linearity is consistent with the Langevin dynamics in a periodically varying potential field and may offer a means to rapidly assess diffusion based on the characterization of dynamic localization.
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