Document Type

Article

Publication Date

10-2-2023

Department

Department of Mechanical Engineering-Engineering Mechanics; Department of Materials Science and Engineering; Department of Chemical Engineering; Department of Applied Computing

Abstract

Glassy carbon (GC) material derived from pyrolyzed furan resin was modeled by using reactive molecular dynamics (MD) simulations. The MD polymerization simulation protocols to cure the furan resin precursor material are validated via comparison of the predicted density and Young's modulus with experimental values. The MD pyrolysis simulations protocols to pyrolyze the furan resin precursor is validated by comparison of calculated density, Young's modulus, carbon content, sp carbon content, the in-plane crystallite size, out-of-plane crystallite stacking height, and interplanar crystallite spacing with experimental results from the literature for furan resin derived GC. The modeling methodology established in this work can provide a powerful tool for the modeling-driven design of next-generation carbon-carbon composite precursor chemistries for thermal protection systems and other high-temperature applications.

Publisher's Statement

Copyright © 2023 The Authors. Published by American Chemical Society. This publication is licensed under

CC-BY-NC-ND 4.0. Publisher’s version of record: https://doi.org/10.1021/acsaenm.3c00360

Publication Title

ACS applied engineering materials

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