UNIVERSITY OF IDAHO: MOLECULAR MODELING PROPOSAL

这个子项目是许多研究子项目中利用 资源由NIH/NCRR资助的中心拨款提供。子项目和 调查员(PI)可能从NIH的另一个来源获得了主要资金， 并因此可以在其他清晰的条目中表示。列出的机构是 该中心不一定是调查人员的机构。 分子建模极大地扩展了我们在爱达荷州大学的研究能力，然而，我们越是学习使用我们拥有的少数程序，我们就越多地使用计算建模，我们的处理器也越来越满。简而言之，这就是为什么我们需要访问TerraGrid，以获得计算能力、程序和专业知识来继续我们对选择性絮凝、高温辐射损伤和磁阻的研究，仅举几例。更具体地说，我们正在研究氧化锌作为半导体，因为它在磁场中具有独特的性质；我们希望使用TerraGrid来全面研究这些性质。我们的目标是使用合适的力场来显示1)磁场，2)纳米尺寸和原子总数引起的晶格应变和变形，3)掺杂原子数量的影响。对于我们实验生产的纳米团簇材料，暴露在磁场中会将电阻器转变为导体。我们已经通过其他新的溅射材料组合实现了相反的结果。为了说明我们正在寻找的是什么，我们使用了一个带有HyperChem中的势场TNDO的半经验方法。我们目前的HyperChem TNDO数据库没有扩展到锌和钴，访问TeraGrid将允许我们运行实际的大规模计算，我们可以使用这些计算来指导我们的实验室研究并得出结论。

This subproject is one of many research subprojects utilizing the resources provided by a Center grant funded by NIH/NCRR. The subproject and investigator (PI) may have received primary funding from another NIH source, and thus could be represented in other CRISP entries. The institution listed is for the Center, which is not necessarily the institution for the investigator. Molecular modeling has greatly expanded our research capabilities here at the University of Idaho, however the more we learn to use the few programs we have, the more we use computational modeling and weve filled up our processors. In short, that is why we need access to TerraGrid, for the computing power, the programs, and the expertise to continue our research into selective flocculation, high-temperature radiation damage, and magneto-resistance just to name a few. More specifically we are looking at zinc oxide as a semiconductor due to its unique properties when subjected to a magnetic field; we would like to use TerraGrid to fully examine these properties. Our objective is to use appropriate force fields to show the influence on ZnO conductivity due to 1) magnetic field, 2) lattice strain and deformations due to nano-size and total number of atoms, 3) influence of number of doping atoms. For our experimentally produced nano-cluster material, exposure to a magnetic field turns a resistor into a conductor. We have achieved the reverse with other new sputtered-material combinations. To illustrate what we are looking for, we used a semi-empirical method with the potential field TNDO in Hyperchem. Our current HyperChem TNDO data base does not extend to Zn and Co, access to TeraGrid will allow us to run actual and large scale computations that we may use to direct our lab research and draw conclusions.