Final Report: Quantitative Determination of Partial Structure Factors for Polymerized Ionic Liquids with Molecular Dynamics Simulations
Technical Report,01 Sep 2015,31 May 2016
TENNESSEE UNIV KNOXVILLE KNOXVILLE United States
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Atomistic molecular dynamics simulations were undertaken to investigate the molecular structure of polymerized ionic liquids polyILs, a class of promising electrolyte materials with enhanced mechanical characteristics of a polymer nature and unique physico-chemical properties inherent from ionic liquid components. We first developed a direct method to calculate the structure factors from simulation trajectories, complementary to the popular Fourier transform FT method. The validity and effectiveness of the direct method were corroborated by favorable comparison with experimental results and results from the FT method. We then performed detailed structural analysis on extensive atomistic molecular dynamics simulations of polyILs and found excellent agreement between atomistic simulations and experimental X-ray scattering profiles in terms of peak shapes and positions. This quantitative comparison study of X-ray scattering and atomistic simulations will lead to a fundamental understanding of the structure and morphology of polyILs and pave a path forward toward the rational design of polyILs for electrochemical applications.
- Atomic and Molecular Physics and Spectroscopy