UNIVERSITY OF IDAHO: MOLECULAR MODELING PROPOSAL

该子项目是利用 由NIH/NCRR资助的中心赠款提供的资源。子项目和 研究者（PI）可能从另一个NIH来源获得了主要资金， 因此可以在其他CRISP条目中表示。列出的机构是 研究中心，而研究中心不一定是研究者所在的机构。 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，我们越多地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，我们已经填满了我们的处理器。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，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特性;我们想使用TerraGrid来全面研究这些特性。我们的目标是使用适当的力场来显示由于1）磁场，2）由于纳米尺寸和原子总数的晶格应变和变形，3）掺杂原子数的影响对ZnO导电性的影响。对于我们实验产生的纳米簇材料，暴露在磁场中会将电阻器变成导体。我们已经实现了与其他新的封装材料组合相反。为了说明我们在寻找什么，我们使用了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Zn和Co，访问TeraGrid将使我们能够运行实际和大规模的计算，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.