Collaborative Research: Molecular Modelling of Molten GeO2

硅酸盐熔体是火成岩岩石学的精华， 在地球热演化中的重要作用 星球 不幸的是，硅酸盐熔体是很难 进行实验、理论和数值研究。 在 与此同时，在超级计算机上进行的计算机模拟也越来越多， 在地球科学中的地位。 下面介绍的研究 是D.A. Yuen和F.J. Spera在 熔融氧化锗（GeO2）的分子模拟。 主要目的 试图解释GeO2熔体的性质， 网络结构流体，分子间力的基础上。 由于GeO2是一种很好的网状硅酸盐熔体模拟物， 与高温相关（例如，熔融SiO2，NaAlSi2O6）和 可能更容易用分子动力学模拟， 更好地理解化学键，热力学和 熔融GeO2的传输特性将有助于反过来， 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.