Collaborative Research: Molecular Modelling of Molten GeO2

硅酸盐熔体是火成岩岩石学的精华，在类地行星的热演化中起着重要作用。不幸的是，硅酸盐熔体是一种难以在实验、理论和数值上进行研究的材料。与此同时，在超级计算机上进行的计算机模拟在地球科学领域日益突出。下面描述的研究是d.a Yuen和F.J. Spera在熔融锗（GeO2）分子模型方面的合作成果。主要目的是试图在分子间力的基础上解释典型的网络结构流体GeO2熔体的性质。由于GeO2是与高温相关的网状硅酸盐熔体的极好模拟物（例如熔融SiO2， NaAlSl2O6），并且可能更容易使用分子动力学进行模拟，因此对熔融GeO2的化学键，热力学和传输性质的更深入了解将有助于更好地理解硅酸盐。

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.