Molecular dynamics simulations of furan resin (Polyfurfuryl alcohol): Predicting mechanical properties

Josh Kemppainen, Ivan Gallegos, Prathamesh Deshpande, Jacob Gissinger, Gregory Odegard

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

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.

Original languageEnglish
Title of host publication36th Technical Conference of the American Society for Composites 2021
Subtitle of host publicationComposites Ingenuity Taking on Challenges in Environment-Energy-Economy, ASC 2021
EditorsOzden Ochoa
PublisherDEStech Publications
Pages1422-1428
Number of pages7
ISBN (Electronic)9781713837596
StatePublished - 2021
Event36th Technical Conference of the American Society for Composites 2021: Composites Ingenuity Taking on Challenges in Environment-Energy-Economy, ASC 2021 - College Station, Virtual, United States
Duration: Sep 20 2021Sep 22 2021

Publication series

Name36th Technical Conference of the American Society for Composites 2021: Composites Ingenuity Taking on Challenges in Environment-Energy-Economy, ASC 2021
Volume2

Conference

Conference36th Technical Conference of the American Society for Composites 2021: Composites Ingenuity Taking on Challenges in Environment-Energy-Economy, ASC 2021
Country/TerritoryUnited States
CityCollege Station, Virtual
Period9/20/219/22/21

ASJC Scopus subject areas

  • Ceramics and Composites

Cite this