SCFT algorithms for polymeric systems with axial symmetry, and applications to colloids, micelles, and nanocomposites

在过去的几年里，人们一直在努力制造具有纳米级完整细节的物体和材料，其尺寸不超过单个原子的尺寸。这种极端的小型化允许例如具有大量信息存储能力的更强大和紧凑的电子设备。一种用于构造超高容量存储装置的新策略涉及将图案压印到硅晶片上（即，平版印刷术）从结构化嵌段共聚物的薄膜制备。事实上，长链聚合物分子已经成为纳米技术这一新兴领域的重要组成部分之一，为了有效地使用它们，我们必须能够准确地模拟它们的行为。本项目旨在开发有效和准确的计算技术，用于预测轴对称系统中结构聚合物的行为（这些系统在绕特定轴旋转时保持不变）。我们的计算算法将被用来研究三个不同的系统：纳米复合材料，嵌段共聚物胶束和聚合物包覆的胶体。这种纳米复合材料在开发光波长光子晶体方面具有潜在的用途，有朝一日，光子晶体可能会被速度更快的光基设备取代。嵌段共聚物胶束（或囊泡）的可能应用之一是药物递送，这需要提供一种保护涂层，一旦药物到达人体内的预期位置，该涂层就会分解。我们的最后一个应用涉及在溶液中分散小颗粒（胶体），例如乳胶漆中的颜料。这里的挑战是防止胶体颗粒粘在一起，这可以通过将聚合物分子附着在它们的表面来实现。

In the last few years, there has been an exerted effort to fabricate objects and materials with integrate detail on the nanometre scale, which involves sizes not much larger than that of an individual atom. This extreme miniaturization allows, for example, ever more powerful and compact electronic devices with the capacity for massive information storage. One new strategy for constructing ultrahigh-capacity storage devices involves imprinting patterns onto a silicon wafer (i.e., lithography) from thin films of structured block copolymers. Indeed, long-chain polymers molecules have become one of the important building-blocks in this emerging field of nanotechnology, and in order to use them effectively we must be able to accurately model their behaviour.This project aims to develop efficient and accurate computational techniques for predicting the behaviour of structured polymers in systems with axial symmetry (these are systems that remain unchanged when rotated about a particular axis). Our computational algorithms will then be used to study three distinct systems: nanocomposite materials, block-copolymer micelles and polymer-coated colloids. The nanocomposites have potential uses in the development of optical-wavelength photonic crystals, which some day may see the replacement of conventional electronics by much faster light-based devises. Among the possible applications of block-copolymer micelles (or vesicles) is in drug delivery, which requires providing a protective coating that disassembles once the drug arrives at its intended location within the human body. Our last application involves efforts to disperse small particles (colloids) in solution, such as the pigments in latex paint. The challenge here is to prevent the colloidal particles from sticking together, which can be accomplished by attaching polymer molecules to their surfaces.