Fundamentals of Anhydrous Proton Transport on the Surface of Functionalized Graphane

这项研究项目包括研究质子形式的电荷在界面和表面的传输。这一过程对许多技术都很重要，包括燃料电池和生物膜，所有这些技术都含有传输质子的膜。目前使用的燃料电池膜需要高度水合才能运行，因此仅限于在低温下运行。在较高温度下运行会导致膜变干，失去其传导电荷的能力。因此，对于燃料电池技术来说，开发能够在干燥和更高温度下运行的这种膜是很重要的。在这个项目中，正在开发能够在脱水状态下传输质子的新材料。计算模型被用来设计、测试和优化材料。这一研究项目包括：(I)阐明一维链和二维功能化表面上的质子跳跃机制和势垒；(Ii)深入了解质子-质子相互作用如何改变质子输运机制；(Iii)开发一个高效但准确的经验多态、多构型分子模拟框架，用于模拟非均质环境中的质子输运；以及(Iv)开发高性能计算算法，用于在核心和图形处理单元上实现高度并行的模拟。研究人员正在开发一种用于研究无水质子交换膜的多态、多构型反应分子模拟框架，并正在开发一种新的高性能计算软件框架，以有效地模拟当前和新兴的计算体系结构。该组织还在开展外展活动，重点是从霍华德大学招收人数不足的本科生参加这个项目的暑期研究，并让这些学生参加匹兹堡大学的博士预科项目，为他们进入研究生院和从事研究工作做准备。

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.