Abstract
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.
