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过程中起着重要作用。不幸的是，硅酸盐熔体很难进行实验、理论和数值研究。与此同时，超级计算机上的计算机模拟在地球科学中正变得越来越重要。下面介绍的研究是袁达华和F.J.斯佩拉在熔融日耳曼尼亚(GeO2)的分子模拟方面的合作成果。主要目的是试图从分子间力的角度来解释GeO2熔体的性质，GeO2熔体是一种经典的网络结构流体。由于GeO2是与高温相关的网状硅酸盐熔体(如熔融的二氧化硅、NaAlSL2O6)的极佳模拟，并且可能更容易使用分子动力学进行模拟，因此对熔融的GeO2的化学键、热力学和输运性质的更多了解将反过来有助于更好地了解硅酸盐。

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.