Fundamentals of Anhydrous Proton Transport on the Surface of Functionalized Graphane

该研究项目涉及研究界面和表面上质子形式的电荷传输。 这一过程对于包括燃料电池和生物膜在内的各种技术都很重要，所有这些技术都包含传输质子的膜。 目前用于燃料电池的膜需要高度的水合来操作，因此限于在低温下操作。 在较高温度下操作会导致膜干燥并失去传导电荷的能力。因此，对于燃料电池技术来说，开发可以在干燥和更高温度下操作的这种膜是重要的。在这个项目中，正在开发可以在脱水状态下传输质子的新材料。 计算建模被用于设计，测试和优化材料。该研究项目包括：（i）阐明一维链和二维功能化表面上的质子跳跃机制和障碍，（ii）深入了解质子-质子相互作用如何改变质子传输机制，（iii）开发一个有效但准确的经验多态，多构型分子模拟框架，用于模拟质子在非均质环境中的传输，以及（iv）开发用于在核心和图形处理单元上实现高度并行仿真的高性能计算算法。 研究人员正在开发一种用于研究无水质子交换膜的多状态，多构型反应分子模拟框架，并正在开发一种新型高性能计算软件框架，用于对当前和新兴计算架构进行有效模拟。该小组还在开展外联活动，重点是从霍华德大学招募代表性不足的本科生参加该项目的夏季研究，并招收匹兹堡大学的博士预科生。该计划为他们准备研究生院和研究职业。

This research project involves studying the transport of charge, in the form of protons, at interfaces and surfaces. This process is important for a wide range of technologies, including fuel cells and biological membranes, all of which contain membranes that transport protons. Currently used membranes for fuel cells require a high degree of hydration to operate and therefore are limited to operating at low temperatures. Operation at higher temperatures causes the membranes to dry out and lose their ability to conduct charge. Thus, it is important for fuel cell technologies to develop such membranes that can operate dry and at higher temperatures. In this project, new materials are being developed that can transport protons while in a dehydrated state. Computational modeling is being used to design, test and optimize the materials. This research project involves (i) elucidation of proton hopping mechanisms and barriers on in 1-d chains and on 2-d functionalized surfaces, (ii) insight into how proton-proton interactions change proton transport mechanisms, (iii) the development of an efficient but accurate empirical multi-state, multi-configurational molecular simulation framework for simulating proton transport in heterogeneous environments, and (iv) development of high performance computing algorithms for implementing highly-parallel simulations on core and graphical processing units. The researchers are developing a multi-state, multi-configurational reactive molecular simulation framework for studying anhydrous proton exchange membranes and are developing a novel high performance computing software framework for efficient simulations on current and as well as emerging computing architectures. The group is also pursuing outreach activities focused on recruiting underrepresented undergraduate students from Howard University to participate in summer research on this project and enrolling the students in the University of Pittsburgh's Pre-Ph.D. program to prepare them for graduate school and careers in research.