Quantum chemical simulation for calculation of processes of sulfur composite materials

Abstract

© 2020 IOP Publishing Ltd. All rights reserved. Sulfide composite materials are becoming more widespread as they have a number of advantages such as strength, density, water resistance, and resistance to aggressive environments due to a chemical interaction between components. To ensure this, amorphous silica and silicon tetrachloride activator are used (in our opinion) to encourage electrophilic opening of sulfur molecules and formation of reactive sulfur radicals in order to increase the probability of chemical interaction between components in a system. The paper provides the quantum chemical calculations to demonstrate the interaction mechanism for components in a system.