Моделирование кинетики отверждения системы «Эпоксидная смола - диамины»

Simulation of by the Monte Carlo process three-dimensional polycondensation of epoxy compounds (ES) in the presence of diamine curing agents. We have proposed the following scheme for structure formation of three-dimensional epoxy polymers (TEP): epoxy oligomer + hardener → unitary three-dimensional structural element (UTSE, nanoglobule) → microglobule (includes the multitude of the UTSE or nanoglobules) → macrobody of the sample (includes the multitude of microglobules). It is also important to distinguish the following transitions that take place at forming macrobody TEP: the reaction system of the epoxy-curing agent → a liquid state → a sol-gel state → a gel state (three-dimensional polymer) to form a glassy or rubbery state. In the course of the temperature rise in the TEP following transitions occur: the glassy state → transition state → the rubbery state → destruction of TEP with the release of the degradation products of TEP. The developed program is based on a statistical method Monte Carlo, allows us to study the kinetics of three-dimensional polycondensation of diepoxide (DE) +diamine (DA) system and the structure formation in the formation UTSE. Studied the interaction of DE with DA, considering only two reactions: the reaction NH 2 + epoxy group (EG) and the reaction of NH + EG. We have chosen a simple cubic lattice with the following dimension 10x10x10, the reaction rate constants k 1 and k 2 of the step polycondensation was ranged from k 1 = k 2 = 5∙10 -4 l/mol∙s up to k 2 = 0. Kinetic curves ofcuring ES with the release curves for epoxy, amino (primary and secondary) and hydroxyl groups.