Collaborative Research: Electronic Processes in Disordered and Biomolecular Systems

技术总结该奖项支持理论和计算研究和教育，以模拟光与特定材料的相互作用。这项研究将集中于了解无序系统中的电子性质和电荷转移机制，这对开发改进的光伏和光催化材料以及更好的光敏器件的努力具有影响。科学目标是确定：1)有序和无序的光活性氧化物的结构，包括钒和钛基氧化物；2)这些氧化物系统以及玻璃中光诱导效应的原子起源，例如氢化非晶硅中的Staebler-Wronski效应和硫化物玻璃中的类似现象；3)对受体-供体生物分子中的电荷和能量转移过程的基本了解，重点是潜在的生物激发光伏的叶绿素-胡萝卜素系统；4)对光活性金属有机骨架材料中的电荷转移过程的基本了解。将开发实用的非绝热分子动力学模拟新程序。这项研究将与实验小组合作进行，目的是指导实验研究。与其他理论小组的合作将使强大的计算技术得以开发。PI将利用西弗吉尼亚州已有的几个学生研究项目；这些项目通过刘易斯延伸到德拉博尔德，因此也将影响俄亥俄大学的学生。PI将从这些项目中招收学生，并致力于扩大他们对计算材料研究的参与。开发一个强大的纳米科学和工程项目，包括发展网络基础设施能力，也是西弗吉尼亚州的优先事项。PIS将进一步扩展和发展一个强大的科学推广计划，覆盖阿巴拉契亚地区的K-12学生和教师。皮？S将启动试点年度联合科学会议，完全由地区学生管理，并在可能的最大程度上由地区学生管理。这项工作的成效将得到量化衡量和报告。非技术总结该奖项支持理论和计算研究和教育，使用先进的计算方法来研究光如何与几类具有重要技术意义的材料相互作用，重点是光暴露引起的电子电荷运动。这些材料的技术应用包括从阳光中产生能量，以及催化化学反应，如光诱导二氧化碳转化为甲醇。这项研究将集中于了解电子的关键量子力学状态，这些状态在材料暴露在光中时是重要的，以及电子如何从一组原子转移到另一组原子。这是有助于太阳能发电和光化学的智力基础的基础研究。这项研究将与实验小组合作进行，目的是指导实验研究。与其他理论小组的合作将使强大的计算技术得以开发。PI将利用西弗吉尼亚州已有的几个学生研究项目；这些项目通过刘易斯延伸到德拉博尔德，因此也将影响俄亥俄大学的学生。PI将从这些项目中招收学生，并致力于扩大他们对计算材料研究的参与。开发一个强大的纳米科学和工程项目，包括发展网络基础设施能力，也是西弗吉尼亚州的优先事项。PIS将进一步扩展和发展一个强大的科学推广计划，覆盖阿巴拉契亚地区的K-12学生和教师。皮？S将启动试点年度联合科学会议，完全由地区学生管理，并在可能的最大程度上由地区学生管理。这项工作的成效将得到量化衡量和报告。

TECHNICAL SUMMARYThis award supports theoretical and computational research and education to model the interaction of light with particular materials. The research will focus on understanding electronic properties and charge-transfer mechanisms in disordered systems which has impact on efforts to develop improved photovoltaic and photocatalytic materials, and better light-sensing devices. Scientific goals are to determine: 1) The structure of ordered and disordered photoactive oxides including vanadium and titanium based oxides, 2) The atomistic origin of light induced effects in these oxide systems as well as in glasses, for example the Staebler-Wronski effect in hydrogenated amorphous silicon and analogous phenomena in chalcogenide glasses, 3) Fundamental understanding of charge and energy transfer processes in acceptor-donor biomolecules with a focus on chlorophyll-carotene systems for potential bio-inspired photovoltaics, 4) Fundamental understanding of charge transfer processes in photoactive metal organic framework materials. Practical new codes will be developed for non-adiabatic molecular-dynamics simulation. The research will be carried out in collaboration with experimental groups with an aim to guide experimental research. Collaborations with other theoretical groups will enable powerful computational techniques to be developed.The PIs will leverage several student research programs already in place in the State of West Virginia; these programs extend to Drabold through Lewis and thus will impact Ohio University students as well. The PIs will recruit students from these programs and are committed to a mission of broadening participation in their computational materials research. Developing a strong program in nanoscale science and engineering, including developing cyberinfrastructure capabilities, is also a priority for the State of West Virginia. The PIs will further extend and develop a strong program of science outreach to K-12 students and teachers in Appalachia. The PI?s will start a pilot annual joint scientific conference entirely for, and to the maximum degree possible, administered by regional students. The efficacy of this work will be quantitatively gauged and reported. NONTECHNICAL SUMMARYThis award supports theoretical and computational research and education to use advanced computational methods to study how light interacts with several classes of technologically important materials, focusing on the motion of electronic charge induced by exposure to light. Technological applications of these materials include generation of energy from sunlight and catalyzing chemical reactions like the transformation of carbon dioxide into methanol induced by light. The research will focus on understanding key quantum mechanical states of electrons that are important when the material is exposed to light and how electronic charge moves from one group of atoms to another.This is fundamental research that contributes to the intellectual foundations of solar energy generation and photochemistry. The research will be carried out in collaboration with experimental groups with an aim to guide experimental research. Collaborations with other theoretical groups will enable powerful computational techniques to be developed.The PIs will leverage several student research programs already in place in the State of West Virginia; these programs extend to Drabold through Lewis and thus will impact Ohio University students as well. The PIs will recruit students from these programs and are committed to a mission of broadening participation in their computational materials research. Developing a strong program in nanoscale science and engineering, including developing cyberinfrastructure capabilities, is also a priority for the State of West Virginia. The PIs will further extend and develop a strong program of science outreach to K-12 students and teachers in Appalachia. The PI?s will start a pilot annual joint scientific conference entirely for, and to the maximum degree possible, administered by regional students. The efficacy of this work will be quantitatively gauged and reported.