Communication: Relationship between solute localization and diffusion in a dynamically constrained polymer system

Journal Article · Thu Jul 21 00:00:00 EDT 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4959285· OSTI ID:22675918

Saylor, David M.; Jawahery, Sudi; Silverstein, Joshua S.; Forrey, Christopher ^[1]

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1. Center for Devices and Radiological Health, FDA, Silver Spring, Maryland 20993 (United States)

We investigate the link between dynamic localization, characterized by the Debye–Waller factor, 〈u{sup 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 lnD and 1/〈u{sup 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.

• OSTI ID: 22675918
• Journal Information: Journal of Chemical Physics, Vol. 145, Issue 3; Other Information: (c) 2016 U.S. Government; Country of input: International Atomic Energy Agency (IAEA); ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
DEBYE-WALLER FACTOR
DIFFUSION
MOLECULAR DYNAMICS METHOD
POLYMERS
SOLUTES