Theoritical investigations of self-assembled functional materials

自组装功能材料的理论研究

• 批准号: 341864-2011
• 负责人: Paci, Irina
• 金额: $ 3.28万
• 依托单位: University of Victoria
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2015
• 资助国家: 加拿大
• 起止时间: 2015-01-01 至 2016-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=572390
• 关键词: Theoritical; investigations; self; assembled; functional

My research interests have as their focus the field of self-assembly at solid surfaces, a central issue in nanoscale device fabrication. Advances in experimental techniques have allowed scientists to investigate self-assembly at the level of individual molecules. These investigations have provided the answers to many important questions, and brought to light the existence of new and interesting questions. Gaining a thorough understanding and therefore raising the possibility of controlling self-assembly phenomena is a problem of central importance in the bottom-up approach to nanotechnology. Many of the difficulties in developing a clear-cut picture of the structures emerging during self-assembly are due to the complexity of the systems involved. They exhibit many degrees of freedom (they can come together in many different ways) and many competing interactions which combine to produce a large diversity of final results. One way to get to a global picture of self-assembly mechanisms is to separate systems into smaller, relatively independent domains which can be analyzed individually. Our research program is aimed at isolating and investigating fundamental aspects of self-assembly, with a focus on the effect the molecular environment (solvent, surface, cooperative effects) has on the emerging structures. Some of the research will involve chiral separation on solid surfaces, but many of our results will be more generally applicable. A second research direction involves the assembly and electro-optical properties of nanocomposites, with an emphasis on metal/semiconductor - polymer nanocomposites. These materials show promise for use in a variety of applications, for example, as dielectrics in field-effect transistors and supercapacitors, and as fiber-optic materials. These are complex systems, and theoretical investigations of their assembly and properties are difficult to perform using current simulation methods. I will expand the current understanding of the role of the molecular environment on self-assembly while creating better simulation methods, develop user-friendly computer packages, and train young scientists in an array of theoretical methods.

我的研究兴趣集中在固体表面的自组装领域，这是纳米器件制造中的一个核心问题。 实验技术的进步使科学家能够在单个分子水平上研究自组装。 这些调查提供了许多重要问题的答案，并揭示了新的和有趣的问题的存在。 获得一个彻底的理解，从而提高控制自组装现象的可能性是一个自下而上的方法，以纳米技术的核心重要性的问题。要想清楚地了解自组装过程中出现的结构，许多困难是由于所涉及的系统的复杂性。 它们表现出许多自由度（它们可以以许多不同的方式聚集在一起）和许多竞争性的相互作用，这些相互作用联合收割机结合起来产生了多种多样的最终结果。 获得自组装机制全局图的一种方法是将系统分成较小的、相对独立的域，这些域可以单独分析。我们的研究计划旨在分离和研究自组装的基本方面，重点是分子环境（溶剂，表面，协同效应）对新兴结构的影响。 一些研究将涉及手性分离固体表面上，但我们的许多结果将更普遍适用。 第二个研究方向涉及纳米复合材料的组装和电光特性，重点是金属/半导体-聚合物纳米复合材料。这些材料显示出在各种应用中使用的前景，例如，作为场效应晶体管和超级电容器中的晶体管，以及作为光纤材料。 这些都是复杂的系统，其组装和性能的理论研究是很难使用目前的模拟方法进行。 我将扩大目前的分子环境对自组装的作用的理解，同时创造更好的模拟方法，开发用户友好的计算机软件包，并在一系列理论方法培训年轻科学家。