Theoretical Investigations of Structure and Properties in Complex Materials

复杂材料结构与性能的理论研究

• 批准号: RGPIN-2016-04529
• 负责人: Paci, Irina
• 金额: $ 2.19万
• 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: 2018
• 资助国家: 加拿大
• 起止时间: 2018-01-01 至 2019-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=661378
• 关键词: Theoretical; Investigations; Structure; Properties; Complex

Self--assembly is the process by which the components of a disordered system interact to form an organized pattern or emerging structure. In nanotechnology, miniaturization of devices towards the molecular scale can be efficiently achieved by designing the components to self--assemble and realize the desired complex or device. Working transistor arrays can be fabricated at the nanoscale using layer-by--layer assembly onto the gate conductor of an organic dielectric and an organic semiconductor, with potential application in the fabrication of smaller, more powerful computer chips, for charge storage and robotics applications. Block copolymers can be built to self--assemble into functional materials with designed properties. Self--assembly procedures are forecast as viable methods for fabrication of solar cells, and for in--vivo diagnosis and treatment.******Despite significant recent advances, the current understanding of the self--assembly process is still mainly empirical and fragmentary. Theoretical research can provide valuable insight into how a multitude of relevant factors interact and impact the self-assembly process. However, methodologies to account for local interactions when considering the system as a whole are still challenging to develop. By and large, current theoretical investigations either interpret experimental data, such as simulations based on empirical initial structures, or neglect local interactions and treat the entire system in a coarse--grained fashion. The self--assembled materials problems we are interested in are the result of a hierarchy of scales, and our research program aims, in the long run, to develop multi--scale approaches to investigate them. This involves a succession of steps: Developing an understanding of the local, molecular level behaviour, then using this understanding in the treatment of the macroscopic system as a whole, and finally providing feedback about the whole to the local calculations. In the short term, we will focus on two phenomena of significant practical importance: (a) Self--assembly at the solid surface, with an emphasis on complex interactions, nano--structured surfaces, the efficient sampling of competing minima on the potential energy surface, and nanocomposite assembly. These phenomena have immediate applications for nanoscale devices, biosensors, and the fabrication of functional materials and separation of enantiomeric drugs. (b) Self--assembled optical and dielectric materials, with an eye towards applications related to charge storage, photovoltaics and tunable dielectric response.

自组装是无序系统的组成部分相互作用形成有组织的模式或新兴结构的过程。在纳米技术中，可以通过设计自组装的组件来有效地实现朝向分子尺度的器件的小型化，并实现所需的复合物或器件。工作晶体管阵列可以使用逐层组装在有机电介质和有机半导体的栅极导体上以纳米级制造，在制造更小、更强大的计算机芯片中具有潜在的应用，用于电荷存储和机器人应用。嵌段共聚物可以自组装成具有设计性能的功能材料。自组装过程被预测为制造太阳能电池以及用于体内诊断和治疗的可行方法。尽管最近取得了重大进展，但目前对自组装过程的理解仍然主要是经验和零碎的。理论研究可以提供有价值的洞察力，了解众多相关因素如何相互作用和影响自组装过程。然而，在将系统作为一个整体来考虑时，考虑到当地相互作用的方法仍有待开发。总的来说，目前的理论研究要么解释实验数据，如基于经验初始结构的模拟，要么忽略局部相互作用，以粗粒度的方式对待整个系统。我们感兴趣的自组装材料的问题是一个层次的尺度的结果，我们的研究计划的目标，从长远来看，开发多尺度的方法来调查他们。这涉及一系列步骤：发展对局部分子水平行为的理解，然后将这种理解用于整体宏观系统的处理，最后将整体反馈提供给局部计算。在短期内，我们将集中在两个现象的显着的实际意义：（a）自组装在固体表面上，强调复杂的相互作用，纳米结构的表面，有效的采样的势能表面上的竞争最小值，和纳米复合材料组装。这些现象在纳米器件、生物传感器、功能材料的制备和对映体药物的分离等方面有着直接的应用。(b)自组装光学和介电材料，着眼于与电荷存储、光致发光和可调介电响应相关的应用。