Theory and simulation of soft condensed matter

软凝聚态物质理论与模拟

• 批准号: RGPIN-2014-05159
• 负责人: Bowles, Richard
• 金额: $ 2.48万
• 依托单位: University of Saskatchewan
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2016
• 资助国家: 加拿大
• 起止时间: 2016-01-01 至 2017-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=611472
• 关键词: Theory; simulation; soft; condensed; matter

Soft condensed matter encompasses a diverse range of materials, including liquids, glasses, gels, colloids, and granular materials, that appear ubiquitously throughout nature, and in engineered materials and devices. For example, liquids represent one of the main forms of matter, but their disordered structure and complex molecular motions have made them difficult to understand. When a liquid is cooled rapidly, it can become trapped in an amorphous glass which has the structure of a liquid but the mechanical rigidity of a solid. When cooled slowly, that same liquid can freeze to a crystal, with long range periodic order. In some cases, these crystals have large, complex unit cells that require structural organization over many length scales. The molecular processes leading to vitrification and nucleation are still unknown. Colloids and even macroscopic, athermal, granular materials, such as sand, exhibit the similar types of complex particle motion and phase behaviour as liquids, suggesting there are important underlying principles that connect these seemingly disparate forms of matter. This proposal describes a research program that investigates the structural, thermodynamic and dynamic properties of soft condensed matter systems and aims to address these fundamental questions using molecular theory and computer simulation. In particular, we are focused on understanding how the ability of particles to pack together influences the thermodynamics and dynamics of the liquids. We aim to study how these change when the systems become confined. This will give us insight into how glasses are formed and what factors affect their properties. It will also help us to understand how fluids move in confined systems such as carbon nanotubes and zeolites. We are also interested in nucleation phenomena and plan to develop rigorous theoretical methods for calculating nucleation rates for a range of systems, including the nucleation of complex crystals and nucleation in atmospheric aerosols. While the main focus of the work in this proposal is fundamental in nature, we are using the knowledge gained through our research to explore important applications in technology and nature. For example, we are using our knowledge of the way particles move in confined environments and single file diffusion to develop nanofluidic devices for the separation of mixtures. Also, our studies of nucleation will be used to develop and test accurate theories for the prediction of particle growth and nucleation in atmospheric aerosols, so they can be used in cloud and atmospheric modelling.

柔软的冷凝物包含各种各样的材料，包括液体，眼镜，凝胶，胶体和颗粒状材料，它们在整个自然界以及工程材料和设备中都无处不在。例如，液体代表物质的主要形式之一，但是它们的无序结构和复杂的分子运动使它们难以理解。当液体迅速冷却时，它可能会被困在具有液体结构但固体机械刚度的无定形玻璃中。当缓慢冷却时，相同的液体可以冻结到晶体，并具有远距离周期性顺序。在某些情况下，这些晶体具有大型复杂的单元细胞，需要在许多长度尺度上进行结构组织。导致玻璃化和成核的分子过程仍然未知。胶体，甚至宏观的，含量，颗粒状材料（例如沙子）表现出与液体相似类型的复杂粒子运动和相位行为，这表明存在重要的基本原理可以连接这些看似截然不同的物质形式。该建议描述了一项研究计划，该计划研究了软凝结物质系统的结构，热力学和动态特性，并旨在使用分子理论和计算机模拟解决这些基本问题。特别是，我们专注于理解颗粒包装在一起的能力如何影响液体的热力学和动力学。我们的目标是研究系统限制时如何变化。这将使我们深入了解眼镜的形成方式以及哪些因素会影响其特性。它还将帮助我们了解在碳纳米管和沸石等密闭系统中流体如何移动。我们还对成核现象感兴趣，并计划开发严格的理论方法，以计算一系列系统的成核速率，包括复杂晶体的成核和大气气溶胶中的成核。尽管本提案中工作的主要重点本质上是基本的，但我们正在利用通过研究获得的知识来探索技术和自然界的重要应用。例如，我们正在利用对粒子在限制环境中移动的方式和单个文件扩散的知识来开发用于分离混合物的纳米流体设备。同样，我们对成核的研究将用于开发和检验准确的理论，以预测大气气溶胶中颗粒生长和成核的预测，因此它们可用于云和大气建模。