Atomistic prediction of plane stress behavior of glassy thermosets

The results show modulus was generally lowest in biaxial tension and generally increased with the largest value in biaxial compression

James C. Moller


Scholarcy highlights

  • Characterization of plane stress behavior of a given material is of great utility
  • The bonds at crosslink sites and in ether linkages were the most highly strained whereas carbon-carbon backbone bonds between phenyl groups were highly strained in other cases
  • When plane stress properties can be expressed in terms of a small number of parameters, the results can be readily embedded in numerical simulations and enable prediction of stress and deformation in objects having more complicated shapes
  • When plane stress behavior is derived from atomistic interactions, fundamental insight is provided into the ways atomic and molecular structural quantities affect bulk response
  • While Littell’s results showed weak dependence of modulus on load type, Kaelble found such dependence varied with the crosslinking molecule used in the formulation. His measured values ranged from 1.31 to 3.50 GPa. He found diglycidyl ether of bisphenol A crosslinked with the comparatively flexible dichotomy in their responses to biaxial triamine resulted in a system which was stiffer in tension than compression while the formulation crosslinked with the shorter metaphenylene diamine led to the opposite behavior
  • The results here show that plastic behavior, the development of nano-scale porosity, large increases in van der Waals energy after yield, and small changes in molecular torsional energy are differentiating features of the first-quadrant loading
  • The geometric arrangements of atoms at high energy are consistent with molecular theories of molecular structural rupture in tension and provide insight into the geometric arrangements which may occur in other loading cases

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