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Title: Structural Analysis of Novel Lignin-derived Carbon Composite Anodes

The development of novel lignin-based carbon composite anodes consisting of nanocrystalline and amorphous domains motivates the understanding of a relationship of the structural properties characterizing these materials, such as crystallite size, intracrystallite dspacing, crystalline volume fraction and composite density, with their pair distribution functions (PDF), 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 fifteen 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.
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  1. ORNL
Publication Date:
OSTI Identifier:
DOE Contract Number:
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Crystallography
Research Org:
Oak Ridge National Laboratory (ORNL); Spallation Neutron Source
Sponsoring Org:
ORNL LDRD Director's R&D
Country of Publication:
United States