Structural analysis of lignin-derived carbon composite anodes

Nicholas W. McNutt, Orlando Rios, Mikhail Feygenson, Thomas E. Proffen, David J. Keffer

Research output: Contribution to journalArticlepeer-review

17 Scopus citations

Abstract

The development of novel lignin-based carbon composite anodes consisting of nanocrystalline and amorphous domains motivates the understanding of the relationship of the structural properties characterizing these materials, such as crystallite size, intracrystallite d spacing, crystalline volume fraction and composite density, with their pair distribution functions (PDFs), obtained from both molecular dynamics simulation and neutron scattering. A model for these composite materials is developed as a function of experimentally measurable parameters and realized in 15 composite systems, three of which directly match all parameters of their experimental counterparts. The accurate reproduction of the experimental PDFs using the model systems validates the model. The decomposition of the simulated PDFs provides an understanding of each feature in the PDF and allows for the development of a mapping between the defining characteristics of the PDF and the material properties of interest.

Original languageEnglish
Pages (from-to)1577-1584
Number of pages8
JournalJournal of Applied Crystallography
Volume47
Issue number5
DOIs
StatePublished - Oct 2014

Keywords

  • anodes
  • carbon composites
  • molecular dynamics
  • nanocrystallites
  • neutron scattering

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