Applying the quantum chemical simulation to describe electrical conductivity in silicate-based materials

Introduction. It is confirmed that a dispersion of carbon black when it added to concrete is likely to increase its electrical conductivity. These materials are of great importance for construction for example for civil engineering, transportation and energy industries. In that branches such materials could be used as snow melting systems, protective materials for metal bars, electromagnetically shielded materials. This study is about probable reason of electrically conductive properties in silicate-based material with carbon particles. Materials and methods. Small molecular fragments which are the parts of modified concrete have been considered to investigate contact areas between carbon particles in silicate based material. Fire Fly has been chosen as software. Exchange-correlation phenomenon has been included by using B3LYP. Results. An optimum percentage of modifier in mineral binder leads to the formation of an electrically conductive grid made of carbon nanoparticles. Electrical conductivity of material is influenced by contact areas between these nanoparticles. Quantum chemical molecular models of molecular fragments and interactions between these fragments have been made. Also, the impact of these areas on electrical conductivity was estimated. Conclusions. Quantum chemical molecular models and analysis based on the optimum percentage of the modifier showed that electrical conductivity of the modified concrete depended on an electrons movement along the grid of carbon nanoparticles formed within the mineral matrix. The key role in electrical conductivity of the material plays contact areas between these particles. Electrical conductivity is increasing due to silicate-based components in molecular fragments.