Investigation of thermal conductivity in rock using molecular dynamics simulation

Geothermal investigations range from studies of the physical state of the earth, tectonics, seismicity, and volcanism to practical problems in mining, drilling, and the exploration of geothermal resources. One of the most important parameters for modeling the upper crustal temperature is thermal conductivity, which is itself highly dependent on temperature. Overall, thermal conductivity, specific heat capacity and thermal diffusivity are three thermal properties of fundamental interest in geothermal investigations. Quartz is one of the most common materials in nature and silicates makes up more than 90% of the minerals in the earth's crust. Even though many laboratory and field studies of quartz and quartz-based rocks have been conducted in the past, much less attention has been paid to atomic scale studies, particularly atomic scale modeling of thermal properties as it applies to geothermal energy. However, an atomic scale model for quartz has the ability to yield important new findings, particularly to fully understand the changes in the thermal properties with changes in fracturing, temperature, fluids, and pressure. The results show that the thermal conductivity of crystalline quartz decreases with increasing the temperature, porosity and fractures and increases with increasing partial saturation.