Acquisition and Development of a Computational Facility for the Simulation of the Chemical Properties of Ore Forming and Aluminosilicate Melts

0135654 Weare该赠款为购买一组联网PC（Beowulf集群）提供部分支持，这些PC专用于预测成矿流体和铝硅酸盐熔体的性质。 额外的支助将包括一名博士后学者的薪金，他将开发一个互动网站和必要的软件，使地球科学方面的合作者能够启动、查看和控制热液化学性质的从头分子动力学模拟以及在各种温度和压力下熔融硅铝酸盐的结构和动力学。 在这个多CPU Beowulf集群上促进的AIMD模拟将支持和增强对热液流体和硅酸盐熔体的化学结构和动力学的实验光谱研究，并应提供对这些流体在P-T范围内的行为的新见解，这些流体在很大程度上无法进行实验。

0135654WeareThis grant provides partial support for the acquisition of a cluster of networked PCs (Beowulf cluster) dedicated to the prediction of the properties of ore forming fluids and aluminosilicate melts. Additional support will cover the salary of a postdoctoral scholar who will develop an interactive web site and necessary software to allow collaborators in the geosciences to initiate, view and control ab-initio molecular dynamics (AIMD) simulations of the chemical properties of hydrothermal fluids and the structure and dynamics of molten aluminosilicates over a wide range of temperatures and pressures. AIMD simulations facilitated on this multi-CPU Beowulf cluster will support and enhance experimental spectroscopic investigations of the chemical structure and dynamics of hydrothermal fluids and silicate melts and should offer new insights into the behavior of these fluids in a P-T range largely inaccessible to experimentation.***