Nanoscale self-assembly in confined geometries

近年来，纳米材料的发展迅速。这些新材料的一个例子是由纳米颗粒组成的，例如限制在纳米管中的富勒烯，并且在这些系统中观察到有序相。 这种自排序现象可能是其独特的电学和光学特性的关键，这些特性现在正在生物医学应用和传感器技术中得到利用。 为了促进这些纳米材料的发展并实现其商业潜力，我们需要更好地了解它们的相行为。这项研究的主要目标是（i）发展的纳米级自组装带电约束的基本理解，和（ii）探索这些系统的新应用，特别是在环境工程。 本研究将采用Monte Carlo和分子动力学模拟研究（i）各种参数（如约束几何形状、颗粒尺寸和电荷不对称性）对约束颗粒结构特性的影响，以及（ii）约束条件下表面活性剂的自组装。 此外，密度泛函理论将被应用于分析粒子间和粒子约束相互作用。 在拟议的实验方案中，胶束增溶的有机物和表面活性剂在多孔介质中的吸附将使用填砂柱进行研究，表面活性剂的分子结构和溶液条件的影响也将进行系统的研究。这项研究还将探索亚微米颗粒在有机污染物固化/稳定中的应用。特别是，我们将研究这些颗粒作为水泥基质中的有机物吸附剂的有效性，通过测量污染物的浸出率。 这项研究的结果有望有助于我们对受限纳米颗粒和表面活性剂溶液的基本理解，特别是它们的自组装行为。 更重要的是，对这些系统的深入了解将被证明对纳米材料的研究和开发很有价值。此外，对受限纳米颗粒的研究也将有助于我们了解其对环境的影响，这在近年来已成为一个日益关注的问题。

The development of nanomaterials have been progressing rapidly in recent years. An example of these new materials consists of nanoparticles such as fullerene confined in a nanotube, and ordered phases have been observed in these systems.  Such self-ordering phenomena may be key to their unique electrical and optical properties, which are now being exploited in biomedical applications and sensor technologies.  To facilitate the development of these nanomaterials and to realize their commercial potential, we need a better knowledge of their phase behaviour. The primary objectives of this research are (i) to develop a fundamental understanding of nanoscale self-assembly in charged confinements, and (ii) to explore novel applications of these systems, particularly in environmental engineering.  Monte Carlo and molecular dynamics simulation will be used to study (i) the effects of various parameters, such as confinement geometry and particle size and charge asymmetry, on the structural properties of confined particles, and (ii) surfactant self-assembly in confinement.  In addition, density functional theory will be applied to analyze interparticle and particle-confinement interactions.  In the proposed experimental program, micellar solubilization of organics and surfactant adsorption in porous media will be studied using a sand-packed column, and a systematic study of the effects of surfactant molecular structure and solution conditions will also be conducted. This research will also explore the use of submicron particles in the solidification/stabilization of organic contaminants. In particular, we will study the efficacy of these particles as an organics adsorbent in cement matrices by measuring the contaminant leaching rate.  The results of this research are expected to contribute to our fundamental understanding of confined nanoparticles and surfactant solutions, particularly their self-assembling behaviour.  More importantly, the enhanced knowledge of these systems will prove to be valuable to nanomaterial research and development. In addition, the study of confined nanoparticles would also contribute to our knowledge of their environmental impact, which has become a growing concern in recent years.