Theory of soft and disordered excitonic nano-materials.

软无序激子纳米材料理论。

• 批准号: RGPIN-2019-04734
• 负责人: Simine, Lena
• 金额: $ 1.75万
• 依托单位: McGill University
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2020
• 资助国家: 加拿大
• 起止时间: 2020-01-01 至 2021-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=713440
• 关键词: Theory; soft; disordered; excitonic; nano

Soft and disordered nano-materials with non-trivial electronic properties are a terra incognita' of molecular science and engineering. Although there are ongoing serious attempts to understand and manipulate their behavior, this class of materials presents a considerable challenge to both experiment and theory, and little is firmly known about them. For example, amorphous pi-conjugated polymers, and optically or magnetically responsive proteins fall into this category. Their mechanical flexibility, biological compatibility, proteins' responsiveness to external stimuli, and the sensitivity of the morphology of amorphous polymers to external conditions, make them promising candidates for applications in energy, medical and electronics industries. The design of devices for such applications is, however, hindered by the fact that in most cases the underlying molecular mechanisms are not known. My research program aims to model and explain the behavior of electronic excitations in large and disordered polymeric systems in which molecular level disorder is not a perturbation but the entire story. As my first step, I will construct a custom computational platform for the multi-scale quantum/classical hybrid simulation of such systems where existing state of the art methods will be complemented by new methods developed in my group. My innovation efforts will be focused on: 1. methods for sampling device-scale configurations of aggregates of polymers by leveraging the emerging machine learning algorithms and computational architectures; 2. algorithms for the dynamics of photo-excitations in two challenging scenarios: a. for very large but weakly correlated electronic systems, and b. for small but strongly correlated electronic systems embedded in polarizing environments of interest. I will then use these computational tools to perform computational experiments which will help us identify the characteristic behaviors of key complex systems, explain experimental observations which cannot be explained without sufficient molecular level insight, and finally conceptualize the effects of morphology on the dynamics and the fate of photo-excitations in this class of materials. This research is poised to develop the conceptual vocabulary for strongly disordered optoelectronic matter and help unlock the potential of organic and bio- electronics.

具有重要电子特性的柔性无序纳米材料是分子科学与工程领域的一个未知领域。尽管人们正在认真地尝试理解和操纵它们的行为，但这类材料对实验和理论都提出了相当大的挑战，而且对它们知之甚少。例如，无定形偶联聚合物和光学或磁响应蛋白就属于这一类。它们的机械灵活性、生物相容性、蛋白质对外部刺激的反应性以及非晶聚合物形态对外部条件的敏感性，使它们成为能源、医疗和电子工业应用的有希望的候选者。然而，在大多数情况下，潜在的分子机制尚不清楚，这一事实阻碍了此类应用设备的设计。