Structure－Property Relationship Analysis of Phenolic Resins Using Molecular Dynamics Simulation

Abstract

Atomistic molecular dynamics (MD) simulations were performed to atomistically understand the structureproperty relationships of crosslinked phenolic resins. Network structures were constructed and characterized by MD simulations using a pseudo-reaction algorithm, and the constructed network structures were validated by chemical structure, molecular weight, and structure factor. Uniaxial deformation was performed on the hardened network to study the relationship between elastic modulus and atomic interactions at small strains and the fracture behavior of the network at large strains. Quasielastic neutron scattering and atomistic MD simulations were also used to study the diffusion dynamics of methanol confined in highly cross-linked phenolic resins.