Collaborative Research: NanoDomain Structure and Multifunctional Properties of Polymer Derived Ceramics

合作研究：聚合物陶瓷的纳米域结构和多功能性能

• 批准号: 0907108
• 负责人: Rishi Raj
• 金额: $ 53万
• 依托单位: University of Colorado at Boulder
• 依托单位国家: 美国
• 项目类别: Standard Grant
• 财政年份: 2009
• 资助国家: 美国
• 起止时间: 2009-08-15 至 2016-07-31
• 项目状态: 已结题
• 来源: https://www.nsf.gov/awardsearch/showAward?AWD_ID=0907108&HistoricalAwards=false
• 关键词: Collaborative; Research; NanoDomain; Structure; Multifunctional

0907108RajNON-TECHNICAL DESCRIPTION: The objective of this proposal is to develop an understanding of the relationship between electronic structure and functional properties of polymer-derived ceramics ? with emphasis on their particular and unprecedented nanodomain structure. The open questions are addressed in a combined theoretical and experimental study, with ab initio computations supporting experimental measurements. This parallelism between theory and experiment is a cornerstone of this proposed research program. Reaching the fundamental goals will make this new class of compounds ?with their outstanding thermodynamic stability above 1500°C ? available to materials applications, including sensors and energy storage in extreme and harsh environments. TECHNICAL DETAILS: A central effort of the proposed computational approach is to model the distinctive and only slowly emerging molecular network structure of this multi-component amorphous polymer-derived ceramics. A two-step approach is designed that first generates an approximate network structure based upon experimental data and chemical intuition. Next, the structures are computed from first-principles including ab initio molecular dynamic simulations. Electronic and optical properties are interpreted and compared with experimental data, yielding information about the atomistic structure and, recursively, giving insight into the atomic arrangements at short and medium length scales. The doctoral students in the program will work with Ludwig Maxmillian University in Munich and at the University of Trento to achieve a remarkable breadth and depth in their graduate education. Two undergraduates will obtain research experience under this grant.

0907108Raj非技术描述：该提案的目的是加深对聚合物衍生陶瓷的电子结构和功能特性之间关系的理解？重点是其特殊且前所未有的纳米域结构。这些悬而未决的问题通过理论和实验相结合的研究得到解决，从头算起的计算支持实验测量。理论与实验之间的这种并行性是该研究计划的基石。实现基本目标将使这类新型化合物在 1500°C 以上具有出色的热力学稳定性。可用于材料应用，包括极端和恶劣环境中的传感器和能量存储。技术细节：所提出的计算方法的核心工作是对这种多组分无定形聚合物衍生陶瓷的独特且缓慢出现的分子网络结构进行建模。设计了一种两步方法，首先根据实验数据和化学直觉生成近似网络结构。接下来，根据第一原理计算结构，包括从头算分子动力学模拟。电子和光学特性被解释并与实验数据进行比较，产生有关原子结构的信息，并递归地深入了解短和中等长度尺度的原子排列。 该项目的博士生将与慕尼黑路德维希·马克西米利安大学和特伦托大学合作，以实现研究生教育的广度和深度。两名本科生将在这笔资助下获得研究经验。