Structure-mechanical property relationships in crosslinked phenolic resin investigated by molecular dynamics simulation

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 stress-concentration in specific domains and long-range interactions including hydrogen bonding do not. [Display omitted] •MD simulation was performed on mechanical property of crosslinked phenolic resins.•The tensile stress and moduli were analyzed according to the molecular interactions.•Tensile modulus of cured structure showed a good agreement with experimental result.•Bond potential and molecular orientation dominantly affect tensile modulus.•Structural inhomogeneity and hydrogen bonds are irrelevant to the linear elasticity.