Multiscale modelling of nanostructured soft materials

纳米结构软材料的多尺度建模

• 批准号: RGPIN-2019-06606
• 负责人: Denniston, Colin
• 金额: $ 2.99万
• 依托单位: University of Western Ontario
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2021
• 资助国家: 加拿大
• 起止时间: 2021-01-01 至 2022-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=738998
• 关键词: Multiscale; modelling; nanostructured; soft; materials

The focus of my research is to increase our understanding of hybrid mixtures of liquid crystals, nanoparticles, and polymers and to aid the development of novel applications for these complex systems.  The objectives are the following: (1) to study the effect of strong confinement and surface wetting on the non-equilibrium dynamics of polymers; (2) to gain insight into the interplay between liquid crystalline order, interface shape, and the self-organization of colloidal particles immersed in a liquid crystal; and (3) to learn how the ordering of nanofibers mixed into a polymer melt induces local order in the polymer matrix surrounding the fibers.   The delicate balance of interactions at the microscale in these systems leads to a fragile set of emergent states.  As a result, by studying these hybrid materials we hope to achieve a more complete understanding of the consequences of disorder, frustration, and out-of-equilibrium behavior. To reach these goals, we will simulate these systems using multi-scale computational models whose functional form and constitutive coefficients will be based primarily on experimentally realizable systems.  Immersing objects in a liquid crystal or polymer melt creates competition between the orientational order (or disorder) of the matrix and the preferred ordering at the surface of the colloidal inclusion.  We will use simulations to characterize the behaviour of immersed objects, whether confined polymers in solution, or inclusions in a liquid crystal or polymer melt.  These simulations will help us to identify both the origin of the observed physical phenomena and guide the design of materials and devices that exploit these effects. The long-term goals of my research are two-fold. First, we wish to use our findings to design and manipulate interactions between nano-particles, liquid crystals, and polymers to create novel nanostructured materials with desirable properties. Second, we hope to acquire knowledge for designing more effective analysis tools for microrheology and the manipulation of single molecules (like DNA) in nanofluidic devices.

我的研究重点是增加我们对液晶，纳米颗粒和聚合物的杂化混合物的理解，并帮助开发这些复杂系统的新应用。研究目标如下：(1)研究强约束和表面润湿对聚合物非平衡动力学的影响；(2)深入了解液晶有序、界面形状和浸入液晶中的胶体粒子自组织之间的相互作用；(3)了解混合在聚合物熔体中的纳米纤维的有序性如何引起纤维周围聚合物基体的局部有序。在这些系统的微观尺度上，相互作用的微妙平衡导致了一组脆弱的紧急状态。因此，通过研究这些混合材料，我们希望对无序、受挫和不平衡行为的后果有更全面的了解。为了达到这些目标，我们将使用多尺度计算模型来模拟这些系统，这些模型的功能形式和本构系数将主要基于实验可实现的系统。将物体浸入液晶或聚合物熔体中会在基质的取向顺序（或无序）和胶体包裹体表面的优先顺序之间产生竞争。我们将使用模拟来描述浸入物体的行为，无论是溶液中的受限聚合物，还是液晶或聚合物熔体中的内含物。这些模拟将帮助我们确定观察到的物理现象的起源，并指导利用这些效应的材料和设备的设计。我研究的长期目标有两个。首先，我们希望利用我们的发现来设计和操纵纳米粒子、液晶和聚合物之间的相互作用，以创造具有理想性能的新型纳米结构材料。其次，我们希望获得知识，以设计更有效的微流变学分析工具和纳米流体器件中单分子（如DNA）的操作。