2017 Volume 38 Issue 5 Pages 226-231
Coarse-grained molecular dynamics (MD) simulation method of phenolic resins using united-atom model was developed in order to enable large-scale MD simulations by using desktop workstation. In the MD simulation, condensation reactions of phenol and formaldehyde were simulated under consideration of the reaction rate constant at ortho and para positions of phenolic units. A cross-linked network structure with a conversion (α) of 0.85 was obtained. The gel point was observed at α of 0.58. In order to reduce influence of local stress originated from the reaction processes, we applied slow reaction rates and geometrical constrains to candidate of reaction sites. Stress－strain analysis at 300 K indicates that Young’s modulus increases with increasing α, and it reaches 4.5 GPa at α of 0.85, which is in good agreement with experimental and theoretical results of previous studies.