Software and computer cluster for modelling NMR properties of extended systems in the solid state

这项建议是为了支持购买先进的计算机软件和高速计算机集群，这将用于加深我们对固体材料的理解。要研究的材料范围从功能化材料，如改性高岭石纳米杂化材料，到基本感兴趣的化合物，如碱土氯化物，到在燃料电池技术或纳米传感器中有潜在应用的无机材料。感兴趣系统的一个共同特征是，它们的原子级结构在空间上本质上是延伸的和周期性的。这是试图理解这些材料时必须考虑的一个关键性质；我们对模拟和了解它们的核磁共振(核磁共振)性质特别感兴趣。核磁共振是一种类似于磁共振成像(MRI)的光谱技术。我们要求的软件是一个尖端的理论化学包，能够有效地模拟扩展的固体材料的性质。因此，所要求的基础设施是加深我们对此类材料的理解的关键组成部分。尤其是，从新软件和计算机集群获得的理论结果将与最先进的实验核磁共振数据携手使用。通过采取实验和理论相结合的方法来提高对功能材料的理解，我们的最终目标之一是能够更好地了解材料的分子和电子结构，从而为性能和功能得到改善的材料打开大门。

This proposal is to support the purchase of advanced computer software and a high-speed computer cluster which will be used to further our understanding of solid materials.  The materials to be studied range from functionalized materials such as modified kaolinite nanohybrids, to chemical compounds of fundamental interest, e.g., alkaline earth chlorides, to inorganic materials with potential applications in fuel cell technology or nanosensors.  A common feature of the systems of interest is that their atomic-level structures are intrinsically extended and periodic in space.  This is a crucial property which must be considered when attempting to understand these materials; we are specifically interested in modeling and understanding their nuclear magnetic resonance (NMR) properties.  NMR is a spectroscopic technique analogous to magnetic resonance imaging (MRI).  The software we are requesting is a cutting-edge theoretical chemistry package which is capable of effectively modeling the properties of extended solid materials.  The requested infrastructure is therefore a key component in furthering our understanding of such materials.  Specifically, the theoretical results obtained from the new software and computer cluster will be used hand-in-hand with state-of-the-art experimental NMR data.  By taking a combined experimental-theoretical approach to developing an improved understanding of functional materials, one of our ultimate goals is to be able to better understand the molecular and electronic structures of the materials, thereby opening the door to materials with improved properties and functionality.