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Molecular Dynamics Simulations of Furan Resin (Polyfurfuryl Alcohol): Predicting Mechanical Properties

JOSH KEMPPAINEN, IVAN GALLEGOS, PRATHAMESH DESHPANDE, JACOB GISSINGER, GREGORY ODEGARD

Abstract


Furan resins can be used as precursor resin for Carbon-Carbon Composites but has also been used in adhesives, acid/corrosion resistant materials, and as an alternative fuel precursor [15]. This paper contains the most current understanding of the structure of furan resin and a Molecular Dynamics workflow for computationally simulating its polymerization with the 'fix bond/react' command implemented in LAMMPS. The predicted mechanical properties of the polymerized resin are in good agreement with the literature values.


DOI
10.12783/asc36/35847

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