Collaborative Research: Molecular Modelling of Molten GeO2

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Silicate melts are the essence of igneous petrology and play an important role in the thermal evolution of the terrestrial planets. Unfortunately, silicate melts are difficult materials to study experimentally, theoretically and numerically. At the same time, computer simulations on supercomputers are gaining prominence in the earth sciences. The research described below is a collaborative effort between D.A. Yuen and F.J. Spera in the molecular modeling of molten germania (GeO2). The principal aim is to attempt to explain the properties of GeO2 melt, a classic network structure fluid, on the basis of intermolecular forces. Because GeO2 is an excellent analog of network silicate melts relevant to high temperature (e.g., molten SiO2, NaAlSl2O6) and is potentially easier to simulate using molecular dynamics, a greater understanding of the chemical bonding, thermodynamic and transport properties of molten GeO2 will help in turn to understand silicates better.