Thermal conductivity of solids provides an ideal system for analysis by conducting numerical experiment, currently known as virtual experiment. Here, the model is a numerical model, which is dynamic in nature, as the parameters are interrelated. The present paper discusses the steps involved to conduct virtual experiments using Automated Reasoning for simulation to evaluate the thermal conductivity of Ge, Mg 2 Sn semiconducting and YBCO superconducting materials, close to the experimental values.