PIRE: Simulation of Electronic Non-Adiabatic Dynamics for Reactions with Organic Macromolecules, Liquids, and Surfaces

该奖项为提交给2007年OISE国际研究和教育伙伴关系(PIRE)竞赛的一项提案提供支持。它涉及美国方面德克萨斯理工大学和耶鲁大学以及西班牙圣地亚哥·达孔波斯特拉大学、意大利比萨大学和奥地利维也纳大学之间的合作。合作伙伴建议解决与有机大分子的化学反应中多个势能面之间的电子非绝热跃迁问题。研究伙伴结合了解决这一问题所需的多种理论方法的专业知识。美国和欧洲的合作伙伴已经开发了化学动力学模拟软件。他们将统一和扩展这一软件，以开发用于模拟凝聚相和气相中复杂化学反应的电子非绝热跃迁的“领先”软件包。该项目的第二个要素是将该软件应用于以下问题：氧分子与液态碳氢场的反应；高能氧原子与聚合物表面的反应；以及离子注入和表面诱导解离过程中投射离子与有机表面的碰撞。Pisa和维也纳项目是一个规模更大、相关的泛欧洲项目的一部分，该项目由欧洲科学基金会(European Science Foundation)支持，该基金会让美方能够接触到更大的ESF项目。更广泛的影响。该项目将在一个多学科、协作和国际化的环境中培训一批不同的本科生和研究生，进行“尖端”研究。吸引妇女和代表性不足的群体将是优先事项。PI还开发了与高中生合作的机制。该项目将开发新的尖端软件，并开发一个涉及国际合作的科学计算模型。该项目的传播努力将包括一个暑期学院，教育更广泛的社区使用开发的算法和软件。该项目的结果可能会对材料加工和分子生物学等其他领域产生影响。

0730114HaseThis award provides support for a proposal submitted to the 2007 OISE Partnerships for International Research and Education (PIRE) competition. It involves a collaboration on the US side between Texas Tech and Yale Universities and the University of Santiago da Compostela in Spain, the University of Pisa in Italy, and the University of Vienna in Austria.Intellectual Merit. The collaborative partners propose to address electronic non-adiabatic transitions between multiple potential energy surfaces in chemical reactions with organic macromolecules. The research partners have combined expertise in multiple theoretical methods required to address this problem. The US and European partners have developed software for chemical dynamics simulations. They will unify and expand this software to develop the "leading" software package to simulate electronic non-adiabatic transitions for complex chemical reactions in condensed phases and in the gas phase. The second element of the project is to apply the software to the following problems: reaction of oxygen molecules with liquid hydrocarbon fields; reaction of energetic oxygen atoms with polymer surfaces, and collisions of projectile ions with organic surfaces in ion implantation and surface-induced dissociation processes. The Pisa and Vienna groups are part of a larger, related, pan-European project supported by the European Science Foundation, which provides the US side access to the larger ESF project. Broader Impacts. The project will train a diverse group of undergraduate and graduate students in "cutting edge" research within a multidisciplinary, collaborative, and international environment. Attracting women and under-represented groups will be a priority. The PI has developed mechanisms for working with high school students as well. The project will develop new, cutting edge software, and develop a model for scientific computing involving international collaboration. The project's dissemination efforts will include a summer institute to educate a broader community in the use of the developed algorithms and software. The project's results may have an impact on other fields such as materials processing and molecular biology.