Multiscale modelling of nanostructured soft materials

我研究的重点是增加我们的 了解液晶、纳米粒子和 聚合物，并帮助开发这些复合物的新应用 系统. 研究的目的是：（1）研究 强约束和表面润湿的非平衡动力学 聚合物; (2)为了深入了解液晶有序之间的相互作用， 界面形状和浸入液晶中的胶体颗粒的自组织;以及（3） 了解纳米纤维如何有序地混合到聚合物中 熔体在纤维周围的聚合物基体中诱导局部有序。 在微观尺度上， 系统会导致一系列脆弱的紧急状态。 因此，由 通过研究这些杂化材料，我们希望能够实现一个更完整的 理解混乱、挫折的后果， 不平衡行为 为了达到这些目标，我们将使用多尺度模拟这些系统， 计算模型的函数形式和本构系数将 主要基于实验可实现的系统。 浸泡 在液晶或聚合物熔体中的物体之间产生竞争， 矩阵的取向顺序（或无序）和在 胶体包裹体的表面。 我们将使用模拟来表征浸没物体的行为，无论是溶液中的受限聚合物，还是液晶或聚合物熔体中的夹杂物。 这些模拟将帮助我们识别 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。 我的研究的长期目标是双重的。 首先，我们希望利用我们的发现来设计和操纵交互 在纳米粒子、液晶和聚合物之间， 具有所需性能的纳米结构材料。其次，我们希望收购 设计更有效的微观流变学分析工具的知识， 在纳米流体装置中操纵单分子（如DNA）。

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.