Open AccessComparing the mechanical response of di‐, tri‐, and tetra‐functional resin epoxies with reactive molecular dynamics
Author(s) -
Radue Matthew S.,
Jensen Benjamin D.,
Gowtham S.,
KlimekMcDonald Danielle R.,
King Julia A.,
Odegard Gregory M.
Publication year - 2018
Publication title -
journal of polymer science part b: polymer physics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.65
H-Index - 145
eISSN - 1099-0488
pISSN - 0887-6266
DOI - 10.1002/polb.24539
Subject(s) - tetra , molecular dynamics , composite material , epoxy , materials science , polymer chemistry , chemistry , computational chemistry , medicinal chemistry
The influence of monomer functionality on the mechanical properties of epoxies is studied using molecular dynamics (MD) with the Reax Force Field (ReaxFF). From deformation simulations, the Young's modulus, yield point, and Poisson's ratio are calculated and analyzed. Comparison between the network structures of distinct epoxies is further advanced by the monomeric degree index (MDI). Experimental validation demonstrates the MD results correctly predict the relationship in Young's moduli. Therefore, ReaxFF is confirmed to be a useful tool for studying the mechanical behavior of epoxies. © 2017 Wiley Periodicals, Inc. J. Polym. Sci., Part B: Polym. Phys. 2018 , 56 , 255–264