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

0135654我们这笔赠款为收购一个联网PC集群(Beowulf集群)提供部分支持，该集群致力于预测成矿流体和铝硅酸盐熔体的性质。额外支助将支付一名博士后学者的工资，该学者将开发一个互动网站和必要的软件，使地球科学领域的合作者能够启动、查看和控制对热液流体的化学性质以及熔融的铝硅酸盐在各种温度和压力下的结构和动力学的从头计算分子动力学(AIMD)模拟。在这个多CPU的Beowulf集群上促进的AIMD模拟将支持和加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，并应该为这些流体在很大程度上无法进行实验的P-T范围内的行为提供新的见解。

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.***