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: 2014
• 资助国家: 加拿大
• 起止时间: 2014-01-01 至 2015-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=566987
• 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.

软凝聚物质包括各种材料，包括液体、玻璃、凝胶、胶体和颗粒材料，它们普遍存在于自然界以及工程材料和设备中。例如，液体是物质的主要形式之一，但它们的无序结构和复杂的分子运动使它们难以理解。当液体被快速冷却时，它可能会被困在非晶态玻璃中，这种玻璃具有液体的结构，但具有固体的机械刚性。当缓慢冷却时，同样的液体可以冻结成具有长范围周期顺序的晶体。在某些情况下，这些晶体具有大的、复杂的单胞，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、不热的、颗粒状物质，如沙子，表现出与液体类似的复杂粒子运动和相行为，这表明有重要的基本原理将这些看似不同的物质形式联系在一起。这项建议描述了一项研究计划，该计划研究软凝聚态系统的结构、热力学和动力学性质，旨在利用分子理论和计算机模拟解决这些基本问题。特别是，我们专注于了解颗粒聚集在一起的能力如何影响液体的热力学和动力学。我们的目标是研究当系统变得受限时，这些变化是如何发生的。这将使我们深入了解玻璃是如何形成的，以及哪些因素会影响它们的性能。它还将帮助我们了解流体在碳纳米管和沸石等受限系统中的运动方式。我们还对成核现象感兴趣，并计划开发一系列系统的成核率的严格理论方法，包括复杂晶体的成核和大气气溶胶中的成核。虽然这项提案的主要工作重点是基础性的，但我们正在利用通过研究获得的知识来探索技术和自然的重要应用。例如，我们正在利用我们对颗粒在受限环境中的运动方式和单文件扩散的知识来开发用于分离混合物的纳米流体设备。此外，我们的成核研究还将用于发展和检验预测大气气溶胶中粒子生长和成核的准确理论，以便它们可以用于云和大气模拟。