Multi-Scale Theory Guided Development of Transformative Polymeric and Dendritic Electroactive Materials

多尺度理论指导变革聚合物和树枝状电活性材料的开发

• 批准号: 0905686
• 负责人: Larry Dalton
• 金额: $ 39万
• 依托单位: University of Washington
• 依托单位国家: 美国
• 项目类别: Continuing Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-05-01 至 2013-04-30
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0905686&HistoricalAwards=false
• 关键词: Multi; Scale; Theory; Guided; Development

TECHNICAL SUMMARY:Real-time, time-dependent density functional theory and pseudo-atomistic Monte Carlo/molecular dynamics calculations will be used to guide the design of the molecular and supermolecular (nano/mesoscale) structure of new polymeric and dendritic materials for the realization of transformative electroactive (nonlinear optical, optoelectronic, and electronic) properties. New experimental techniques will be developed and used to verify theoretical prediction of properties. New processing methodologies such as laser-assisted electric field poling and the use of charge-controlling interfacial layers between disparate materials will be investigated. Materials developed will be integrated with silicon photonics and other emerging technologies to demonstrate technological gains and to stimulate knowledge and technology transfer to industry. The resultant theory-guided protocol will implemented through material synthesis, characterization, processing, and prototype device fabrication and evaluation. Anticipated outcomes include a dramatically improved understanding of soft matter and nanoscale engineering together with improved technological performance of materials related to applications such as chipscale integration of electronics and photonics. The fundamental and applied nature of the research is of great interest to students and strong collaborations have been developed with minority serving institutions as well as undergraduate/graduate programs at the University of Washington.NON-TECHNICAL SUMMARY:The objective of this research is development of a systematic approach for the transformative improvement of the properties of soft matter (e.g., organic) nonlinear optical, optoelectronic, and electronic materials based on integration of state-of-the-art quantum (molecular scale) and statistical (nano/meso/macroscopic scale) mechanical theoretical guidance. Preliminary research has demonstrated that an understanding of the direction-dependent interaction among complex molecular components can be used to achieve an exponential (Moore?s Law) improvement in properties such as electro-optic activity (the ability to interconvert electrical and optical information as in downloading information from a computer to the Internet). Potential technological impacts include enabling chipscale integration of electronic and photonic (optical) information technologies, photovoltaic devices with significantly improved efficiencies, and a new generation of sensor technologies. The organization structure of this effort is a small group of researchers with interdisciplinary expertise that coordinates, in an end-to-end manner, theoretical design, material synthesis, material characterization, material processing, and device fabrication. This research and development environment has proven attractive to students and to industry. Strong interactions with minority serving institutions and with industry have been developed yielding new products and workforce development.

技术总结：实时，时间相关的密度泛函理论和伪原子蒙特卡罗/分子动力学计算将用于指导新聚合物和树枝状材料的分子和超分子（纳米/介观）结构的设计，以实现变革性的电活性（非线性光学，光电和电子）性能。 新的实验技术将被开发并用于验证理论预测的性能。新的加工方法，如激光辅助电场极化和使用不同材料之间的电荷控制界面层将被调查。 开发的材料将与硅光子学和其他新兴技术相结合，以展示技术成果，并促进向工业界转让知识和技术。 由此产生的理论指导协议将通过材料合成，表征，加工，原型设备制造和评估。 预期成果包括对软物质和纳米级工程的理解大大提高，以及与电子和光子学的芯片级集成等应用相关的材料的技术性能提高。 该研究的基础和应用性质是学生的极大兴趣，并与少数民族服务机构以及华盛顿大学的本科生/研究生课程建立了强有力的合作关系。非技术性总结：本研究的目标是开发一种系统的方法，用于软物质性质的变革性改善（例如，有机）非线性光学，光电和电子材料的基础上整合国家的最先进的量子（分子尺度）和统计（纳米/介观/宏观尺度）力学理论指导。 初步研究表明，理解复杂分子组分之间的方向依赖性相互作用可以用来实现指数（摩尔？s定律）的性质，如电光活动（在从计算机下载信息到互联网上的电和光信息相互转换的能力）的改进。 潜在的技术影响包括实现电子和光子（光学）信息技术的芯片级集成、效率显著提高的光伏器件以及新一代传感器技术。 这项工作的组织结构是一小群具有跨学科专业知识的研究人员，以端到端的方式协调理论设计，材料合成，材料表征，材料加工和器件制造。 事实证明，这种研究和开发环境对学生和工业界都有吸引力。 与少数民族服务机构和工业界开展了强有力的互动，产生了新产品和劳动力发展。