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综合的计划，包括实验和模拟研究。 构象状态影响关键性质，例如堆积和堆叠、表面能、变形能、刚度、强度、电子/热传输和化学反应性。了解为什么一维和二维碳纳米结构采用这样的构象是必不可少的应用，如纳米复合材料，纳米级传感器/致动器（NEMS），并用作纳米电子元件，等等。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表示，建模和模拟一方面，另一方面，实验测量的构象状态。一个多尺度的建模/仿真框架将集成与实验测量的三维几何形状的单个碳纳米结构，使用扫描和透射电子，原子力，显微镜。 拟议的主题是一个机会，追求一个重要的新的研究方向。研究生和本科生将有机会做具有实际重要性的前沿科学研究，并应通过进行基于发现的研究，贡献重要的科学论文，并在国际会议上发表演讲，成长为未来的领导者。该提案还包括一个重要的推广计划，包括研究生和本科生的研究，本科生（包括少数民族）学生和高中教师的暑期培训，工程课程提供的课程材料的补充，K-12暑期科学夏令营，以及7-12年级的课程开发。

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.