Systematic Theory-Guided Nano-Engineering of Desired Order and Viscoelasticity in Electroactive Dendrimers and Polymers

技术综述：多尺度理论(含时密度泛函理论和粗粒蒙特卡罗分子动力学)方法正在发展中，并将用于指导新的大分子(聚合物和树枝状大分子)电活性材料的开发，特别是对电子和光子学芯片尺度集成至关重要的电光材料。理论指导的设计将允许控制分子结构(分子顺序和晶格维度)和动力学(粘弹性和相变)。正在发展新的实验方法来表征有序性、晶格维度和粘弹性。新合成和表征的有机电光材料将与与电信、计算和传感技术相关的硅光子、等离子体和超材料器件集成在一起。将寻求与空军研究实验室、工业界(波音、英特尔和其他公司)以及国际研究人员(德国、瑞士、比利时)的合作。将通过与少数群体服务机构，包括HBCU(例如，诺福克州立大学)、西班牙裔和美洲原住民机构的持续互动，推动劳动力发展和促进劳动力多样性。还将促进本科生和高中生参与研究。通过与华盛顿大学创新和技术创业中心的合作，将强调科学潜在的更广泛的经济影响。非技术摘要：电活性(例如，光伏、电子、电光)材料的性能取决于组成原子、离子或分子的组织。由于缺乏理论指导的设计来实现所需的有序和性能特性，软物质材料的利用受到了限制。新的理论方法将被开发出来，使这种合理的设计成为可能，导致新的电光材料，并允许制造具有超高速和低功耗数据处理的紧凑型信息技术设备。这种技术对电子学和光子学的芯片级集成非常重要，进而对下一代计算、电信和传感技术也很重要。这一基础研究计划的预期结果应该会引起工业界的潜在兴趣。将通过各种机制促进劳动力发展和增强劳动力多样性，包括继续与HBCU(如诺福克州立大学)、西班牙裔和美洲原住民机构互动，以及通过促进本科生和高中生参与研究。华盛顿大学创新与科技创业中心也将产生更广泛的影响。

TECHNICAL SUMMARY: Multi-scale theoretical (time-dependent density functional theory and coarse-grained Monte Carlo-molecular dynamics) methods are being developed and will used to guide the development of new macromolecular (polymer and dendrimer) electroactive materials with particular focus on electro-optic materials critical for chipscale integration of electronics and photonics. Theory-guided design will permit control of both molecular architecture (molecular order and lattice dimensionality) and dynamics (viscoelasticity and phase transitions). New experimental methods are being developed to characterize order, lattice dimensionality, and viscoelasticity. Newly synthesized and characterized organic electro-optic materials will be integrated with silicon photonic, plasmonic, and metamaterial devices relevant to telecommunications, computing, and sensing technologies. Collaboration with the Air Force Research Laboratory, industry (Boeing, Intel, and other companies), and with international researchers (Germany, Switzerland, Belgium) will be pursued. Workforce development and promotion of workforce diversity will be pursued through continued interactions with minority serving institutions including HBCUs (e.g., Norfolk State University), Hispanic and Native American institutions. Undergraduate and high school student participation in research will also be facilitated. The potential broader economic impacts of science will be emphasized by working with the UW Center for Innovation and Technology Entrepreneurship.NON-TECHNICAL SUMMARY: Properties of electroactive (e.g., photovoltaic, electronic, electro-optic) materials depend on the organization of component atoms, ions, or molecules. The utilization of soft matter materials has been inhibited by lack of theory-guided design to achieve the desired order and performance properties. New theoretical methods will be developed that will permit such rational design leading to new electro-optic materials and permitting the fabrication of compact information technology devices exhibiting ultrahigh-speed and low power-consumption data processing. Such technology is important to chipscale integration of electronics and photonics, and in turn to next-generation computing, telecommunications, and sensing technologies. The anticipated outcome of this basic research program should be of potential interest to industry. Workforce development and enhancement of workforce diversity will be pursued through a variety of mechanisms including continued interaction with HBCUs (e.g., Norfolk State University), Hispanic, and Native American institutions, and through facilitation of the participation of undergraduate and high school students in research. Broader impact will also be achieved through the University of Washington Center for Innovation and Technology Entrepreneurship.