Collaborative Research: An Integrated Study of Conformational States in Low-Dimensional Carbon Nanostructures

低维碳纳米结构的构象状态将在一个包括实验和模拟的综合程序中进行研究。构象状态影响关键性质，如堆积和堆积、表面能、变形能、刚性、强度、电子/热输运和化学反应活性。发展对一维和二维碳纳米结构采用这种构象的理解对于纳米复合材料、纳米级传感器/致动器(NEMS)以及用作纳米电子器件等应用至关重要。我们提出的努力的动机是目前缺乏一个计算和实验框架来一方面表示、建模和模拟，另一方面实验测量构象状态。多尺度建模/模拟框架将与使用扫描和透射电子以及原子力显微镜对单个碳纳米结构的三维几何形状的实验测量相结合。拟议的专题代表着追求一个重要的新研究方向的机会。研究生和本科生将有机会从事具有实际意义的前沿科学研究，并应通过进行基于发现的研究、贡献重要的科学论文和在国际会议上发表演讲来成长为未来的领导者。该提案还包括一项重要的外展计划，包括面向研究生和本科生的研究，为本科生(包括少数族裔)和高中教师提供的暑期培训，增加工程课程的课程材料，K-12暑期科学夏令营，以及为7-12年级开发课程。

The conformational states of low-dimensional carbon nanostructures will be studied in an integrated program involving experiment and simulation. The conformational states influence critical properties such as the packing and stacking, surface energy, deformation energy, stiffness, strength, electronic/thermal transport, and chemical reactivity. Developing understanding of why one-dimensional and two-dimensional carbon nanostructures adopt such conformations is essential for applications such as nanocomposites, nanoscale sensors/actuators (NEMS), and for use as components for nanoelectronics, among others. Our proposed effort is motivated by the current lack of a computational and experimental framework to represent, model, and simulate on the one hand, and on the other to experimentally measure the conformational states. A multi-scale modeling/simulational framework will be integrated with experimental measurements of the 3-dimensional geometry of individual carbon nanostructures using scanning and transmission electron, and atomic force, microscopy. The proposed topic represents an opportunity to pursue an important new direction of research. Graduate and undergraduate students will have the opportunity to do forefront scientific research of practical importance and should grow into future leaders by performing discovery-based research, contributing important scientific papers, and by giving presentations at international conferences. The proposal also includes a significant outreach program, including research for graduate and undergraduate students, summer training for undergraduate (including minority) students and high school teachers, additions to course materials being offered in engineering courses, K-12 summer science camps, and curriculum development for grades 7-12.