Structure－Mechanical Property Relationships in Crosslinked Phenolic Resin Investigated by Molecular Dynamics Simulation

Abstract

An atomistic molecular dynamics simulation was performed for crosslinked phenolic resins which were constructed from phenols and crosslinkers using a pseudo-reaction algorithm, in order to understand the structure－mechanical property relationships therein from an atomistic perspective. The tensile modulus was characterized from the linear elastic region of the stress－strain curves under uniaxial tensile deformation. Analysis of the relationships between the moduli and interatomic interactions indicated that bond interaction, especially bond orientation for the elongation axis, dominantly affects the tensile modulus in a range of strain 0 ≤ ε ≤ 0.05, while long-range interactions including hydrogen bonding and stress-concentration in specific domains do not.