Theoretical Characterization of Interfacial Bonding in Self-Assembled Carbon Nanotubes

自组装碳纳米管界面键合的理论表征

• 批准号: 0505270
• 负责人: Igor Vasiliev
• 金额: $ 20万
• 依托单位: New Mexico State University
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2005
• 资助国家: 美国
• 起止时间: 2005-07-01 至 2008-06-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0505270&HistoricalAwards=false
• 关键词: Theoretical; Characterization; Interfacial; Bonding; Self

TECHNICAL SUMMARY:This award supports computational research and education on carbon nanotubes. Carbon nanotubes are of significant technological and scientific interest because of their unique structural, mechanical, and electronic properties. The assembly of various chemical species on the surface of nanotubes opens the way for the use of nanotubes as building blocks for nanoscale electronic devices and as reinforcing agents in polymer and epoxy composite materials. The attachment of atoms, chemical groups, and organic compounds can be accomplished by means of noncovalent sidewall functionalization or, alternatively, by covalent end-group, defect, and sidewall functionalization of carbon nanotubes. The presence of chemical contaminants that modify the surface properties of nanotubes can be detected experimentally by monitoring changes in the ultraviolet, visible, infrared, and Raman spectra.Research will focus on developing and applying computational methods for accurate prediction of structural, electronic, and optical properties of defects, termini, functionalized carbon nanotubes, and self-assembled nanotube complexes. The PI aims to extend our understanding of the mechanism of nanotube functionalization and the relation of the strength and density of chemical links in self-assembled nanotube complexes to the change observed in their vibrational and optical spectra. The developed computational algorithm will be applied to a variety of functional groups attached to single-walled nanotubes of different diameter and chirality with the purpose of identifying the most stable combinations suitable for use in nanoscale optoelectronic devices and for building nano-composite materials with superior mechanical properties.To achieve this goal, the PI will combine state-of-the-art density-functional and time-dependent density-functional theoretical methods with massively parallel computational algorithms implemented on Beowulf computer clusters. In order to take full advantage of Beowulf hardware architecture, the project will develop a parallel version of the time-dependent density-functional electronic structure code specifically optimized for parallel Beowulf computers.The research supported by this award may have broader impacts on various areas of modern technology that utilize nanostructured materials and employ complex computational algorithms, particularly on nanotechnology, microelectronics, and information technology.This award also supports outreach and education activities. Graduate and undergraduate students will be involved in interdisciplinary training and research in the fields of theoretical modeling, characterization of nanostructures, and materials design. Topics related to parallel programming, high-level computer simulations, and modern nanostructured materials will be incorporated in the graduate and undergraduate-level curriculum. The outreach and education activities will be specifically directed at increasing the participation of minorities and underrepresented groups in academic research.NON-TECHNICAL SUMMARY:This award supports computational research and education on carbon nanotubes. Carbon nanotubes are of significant technological and scientific interest because of their unique structural, mechanical, and electronic properties. The assembly of various chemical species on the surface of nanotubes opens the way for the use of nanotubes as building blocks for nanoscale electronic devices and as reinforcing agents in polymer and epoxy composite materials. The PI will perform computational calculations of the properties of Carbon nanotubes using algorithms based on modern electronic structure theory. Part of this work will involve extensions of that theory and developing new computational algorithms to enable calculations of properties outside the scope of the original theory.The research supported by this award may have broader impacts on various areas of modern technology that utilize nanostructured materials and employ complex computational algorithms, particularly on nanotechnology, microelectronics, and information technology.This award also supports outreach and education activities. Graduate and undergraduate students will be involved in interdisciplinary training and research in the fields of theoretical modeling, characterization of nanostructured materials, and materials design. Topics related to parallel programming, high-level computer simulations, and modern nanostructured materials will be incorporated in the graduate and undergraduate-level curriculum. The outreach and education activities will be specifically directed at increasing the participation of minorities and underrepresented groups in academic research.

技术摘要：该奖项支持碳纳米管的计算研究和教育。碳纳米管具有独特的结构，机械和电子特性，具有重要的技术和科学意义。纳米管表面上各种化学物种的组装为使用纳米管作为纳米级电子设备的构件以及在聚合物和环氧复合材料中增强剂的构建方案开辟了道路。原子，化学基团和有机化合物的附着可以通过非共价侧壁官能化来完成，或者，通过共价端组，缺陷和碳纳米管的侧壁功能化。 The presence of chemical contaminants that modify the surface properties of nanotubes can be detected experimentally by monitoring changes in the ultraviolet, visible, infrared, and Raman spectra.Research will focus on developing and applying computational methods for accurate prediction of structural, electronic, and optical properties of defects, termini, functionalized carbon nanotubes, and self-assembled nanotube complexes. PI的目的是将我们对纳米管功能化机制的理解以及自组装的纳米管复合物中化学连接的强度和密度的关系到其振动和光谱中观察到的变化。已开发的计算算法将应用于各种功能组，该官能团附属于不同直径和手性的单壁纳米管，目的是识别适合在纳米级光电设备中使用的最稳定组合，并与良好的机械构图构建纳米复合材料。在Beowulf计算机簇上实现的具有大量并行计算算法的理论方法。 In order to take full advantage of Beowulf hardware architecture, the project will develop a parallel version of the time-dependent density-functional electronic structure code specifically optimized for parallel Beowulf computers.The research supported by this award may have broader impacts on various areas of modern technology that utilize nanostructured materials and employ complex computational algorithms, particularly on nanotechnology, microelectronics, and information technology.This award also支持外展和教育活动。研究生和本科生将参与理论建模，纳米结构表征和材料设计领域的跨学科培训和研究。与平行编程，高级计算机模拟和现代纳米结构材料有关的主题将纳入研究生和本科课程中。宣传和教育活动将专门针对增加少数民族和代表性不足的团体参与学术研究。没有技术摘要：该奖项支持碳纳米管的计算研究和教育。碳纳米管具有独特的结构，机械和电子特性，具有重要的技术和科学意义。纳米管表面上各种化学物种的组装为使用纳米管作为纳米级电子设备的构件以及在聚合物和环氧复合材料中增强剂的构建方案开辟了道路。 PI将使用基于现代电子结构理论的算法对碳纳米管的性质进行计算计算。 Part of this work will involve extensions of that theory and developing new computational algorithms to enable calculations of properties outside the scope of the original theory.The research supported by this award may have broader impacts on various areas of modern technology that utilize nanostructured materials and employ complex computational algorithms, particularly on nanotechnology, microelectronics, and information technology.This award also supports outreach and education activities.研究生和本科生将参与理论建模，纳米结构材料的表征和材料设计领域的跨学科培训和研究。与平行编程，高级计算机模拟和现代纳米结构材料有关的主题将纳入研究生和本科课程中。外展和教育活动将专门针对增加少数民族和代表性不足的团体参与学术研究。