NER: Hydrogen in Carbon Nanotubes - NMR and Multiscale Simulations

项目编号：0403809机构：麻省理工学院主要研究者：Cory， david标题：NER：碳纳米管中的氢-核磁共振和多尺度模拟摘要：纳米结构等复杂材料系统的性质是由其组成元素之间的物理和化学相互作用决定的，无论是在微观尺度上还是在介观尺度上。这个项目使用核磁共振（NMR）实验和理论的独特组合来阐明一个特定的纳米级系统的特性-储存在碳纳米管中的氢气。碳纳米管已成为燃料电池中储氢的重要候选技术。了解氢如何在局部与碳框架相互作用——本质上是实现对这一过程的原子水平的洞察——将对这项技术的进一步发展非常有用。这项研究结合了详细的核磁共振实验，旨在探测氢和碳如何在纳米管表面相互作用，并在原子水平上进行计算机建模，以联系氢-碳纳米管系统的总体特性是如何由两者在微观水平上的相互作用决定的。

PROPOSAL NO: 0403809INSTITUTION: MITPRINCIPAL INVESTIGATOR: Cory , DavidTITLE: NER: Hydrogen in Carbon Nanotubes - NMR and Multiscale SimulationsAbstract:The properties of complex material systems such as nanoscale structures are determined by the physical and chemical interactions among its constituent elements, both at the microscopic and mesoscopic scales. This project uses a unique combination of nuclear magnetic resonance (NMR) experiments and theory to elucidate the properties of a particular nanoscale system - hydrogen gas stored within carbon nanotubes.Carbon nanotubes have emerged as an important candidate technology for hydrogen storage in fuel calls. Understanding how the hydrogen interacts locally with the carbon framework - in essence achieving an atomic level insight into this process - would be very useful in furthering this technology. This study combines detailed NMR experiments designed to probe how the hydrogen and the carbon interact on the surfaces of the nanotube, with computer modelling at the atomic level, to correlate how the bulk properties of the hydrogen - carbon nanotube system are determined by the interactions between the two at the microscopic level.