The methodology and software for quantum chemical simulation of mechanochemical destruction of filled polymers in vacuo and in active media (oxygen, water, salt, acids and bases, surface active substances) has been developed. New computation methods increase the applicable area for wide range of objects, including metals, semiconductors and dielectric surfaces.

This presentation deals with the main methodological features of quantum chemical software and some result concerning “polymer-carbon filler” composite behaviour in free state and in active media under external mechanical stress. The model simulates the processes, occuring at atmospheric conditions and in vacuo during exploitation of the carbon black filled rubber. The active filler (carbon black) has been proved to be a trap for free radical, which are generated during mechanochemical destruction of polymer chains. The free radicals “tie” with active filler (carbon black) upon this process, resulting in the three-dimension network formation. Such processes increase the durability of the material.

The presence of the chemically active small molecules (water, molecular oxygen, etc) leads to their reaction with the broken polymer chain, resulting in its termination and shortening, which decreases the material durability. The results of the quantum chemical simulations of the mechanochemical processes are presented as computer animations.

The development of the presented methodology allows to design new “polymer–filler” based materials with the predetermined mechanical and chemical durability for the certain time or/and quantity of utilization cycles. Further, the designed material might loose the chemical inertness to the active media agents (water, oxygen, light) and destruct into the nonhazardous components, which do not pollute the environment. The possibility of the further recycling into the utilizable components also might be set into the structure and composition of the composites.