From Addition Reactions to Cross-linked Network Formation

摘要

An Atomic-level model that can analyze the influence of the synthesisconditions (Molar ration, catalyst et al.) on the mechanical properties of phenol formaldehyde (PF) resins has been developed. This model clarified the relationshipbetween synthesis conditions, the structure formation, and the structure-dependedmechanical properties by introducing a comprehensive reaction model that includesboth addition and condensation reactions. We validated the effectiveness of themodel by verifying the influence of primary synthetic index, molar ratio, on the mechanical properties such as glass transition temperature (Tg) of resol resins. The computing cost has also been reduced since we adopted a multi-scale model whichcombined the Quantum chemistry calculation (QM), Monte Carlo (MC), andMolecular Dynamics (MD) method. This model will be helpful to reduce the cost ofattempts at synthetic PF resins and more efficiently to find the suitable synthesisconditions for the desired material properties.