CAREER: Design of Large-Scale Molecular Simulations for Electrocatalysis

摘要提案标题：职业生涯：电催化大规模分子模拟设计提案编号：CTS-0547610主要研究者： 迪恩河WheelerInstitution： 杨百翰大学分析（决策依据）：该研究和教育计划解决了更好地理解和控制电化学界面分子过程的需求，从而改进电化学设备，如燃料电池，电池和化学传感器。 分子模拟，特别是量子化学计算和分子动力学，将用于研究基本的电催化反应过程。 计算机模拟将包括一些新的功能，这将允许以前被认为是不切实际的大分子系统的定量研究。 这些工具将在两个工业上重要的反应平台上构建和验证，这两个反应仍然没有完全理解：用于低温燃料电池的氧还原反应和用于制造计算机芯片的添加剂增强铜电沉积反应。 在更广泛的研究领域，新开发的模拟工具将改善相关工作，并使分子规模的接口工程的进步。CAREER项目将为K-12技术学生和在职教师以及本科生和研究生提供更多的开放式问题工程经验的机会。 此外，设计电催化计算机模拟的经验将促进学生研究助理的发散思维和解决问题的能力。 通过与NSF赞助的国家工程和技术教育中心的互动，将为全国K-12技术教师和学生生成新的工程培训模块。 这些学生将成为电催化和其他重要国家利益领域的技术领导者。

AbstractProposal Title: CAREER: Design of Large-Scale Molecular Simulations for Electrocatalysis Proposal Number: CTS-0547610Principal Investigator: Dean R. WheelerInstitution: Brigham Young UniversityAnalysis (rationale for decision):This research and education program addresses the need for better understanding and control of molecular processes at electrochemical interfaces, leading to improved electrochemical devices such as fuel cells, batteries, and chemical sensors. Molecular modeling, specifically quantum-chemistry calculations and molecular dynamics, will be used to examine fundamental electrocatalytic reaction processes. The computer simulations will incorporate a number of novel features, which will permit quantitative investigations of large molecular systems previously considered impractical. These tools will be built and validated on a platform of two industrially important reactions that are still not fully understood: the oxygen reduction reaction used in low-temperature fuel cells and the additive-enhanced copper electrodeposition reaction used to fabricate computer chips. In the context of the wider research community, the newly developed simulation tools will improve related efforts and enable advances in molecular-scale engineering of interfaces.The CAREER project will deliver greater opportunities for open-ended problem-based engineering experiences to K-12 technology students and in-service teachers, and to undergraduate and graduate students. Moreover, experiences in designing computer simulations of electrocatalysis will promote divergent thinking and problem-solving skills in the student research assistants supported by this grant. Through interaction with the NSF-sponsored National Center for Engineering and Technology Education, new engineering training modules will be generated for K-12 technology teachers and students nationwide. These students will become technical leaders in electrocatalysis and other areas of vital national interest.