Simulations and theory of crystal nucleation and growth, ordering processes in solutions, and nanobubble stability and mobility

在这个程序中，我们将使用分子模拟来检查代表液体，溶液和固体系统的相互作用分子的集合，以提供重要的新科学见解。本研究的总体目标是探索这些系统的微观行为，目的是进一步了解其与实际液体和固体的各种关键物理和化学性质及其转化的关系。本研究主要集中在三个相互关联的关键领域：(i)探索3种重要的水体系的结晶和成核，（ii）探索金属有机框架（MOF）体系中的自组装过程，以及（iii）了解大块纳米气泡的稳定性和迁移性。这项工作旨在提高我们的基本理解，例如，冰、天然气水合物或磷酸二氢钾（KDP）晶体如何以及何时形成和生长，或者观察到水溶液中纳米气泡的稳定性和流动性。它可能会导致更好的模型，可以可靠地预测冰的成核，发现抑制管道中天然气水合物堵塞的新方法，或者揭示如何预测和控制溶液中的纳米气泡行为。因此，这项研究的结果有很大的潜力影响更广泛的科学界，并使加拿大受益，例如，通过更高效和有效的废水处理，更好的气候模型提供改进的天气预报，以及更好地预测和控制MOF形成和生长更好的晶体纤维的能力。这个研究项目将继续建立在我们在几个激动人心的领域建立的领导地位，在这些领域有可能取得重大进展。分子晶体的形成和生长将根据我们在水系统方面的专业知识和经验进行研究。这项工作的重点将是探索潜在的分子机制，并将其与实际系统的观察联系起来（例如，最近报道的KDP的新型晶体成核和生长行为）。将研究与mof自组装相关的订购过程，这些材料在广泛的应用中具有相当大的兴趣和影响，其中多尺度建模方法的开发和测试将是一个关键特征。含水纳米气泡，典型直径约100纳米的水中充满气体的气泡，将是研究的另一个重点，我们将开发理论模型并进行分子模拟，以解决有关其行为的重要问题（例如，确定其意想不到的稳定性的分子起源）。除了出色的科学培训外，该项目还将使学员接触到最先进的理论和计算技术，以及先进的机器学习工具和可视化技术，从而为他们提供出色的经验，为未来广泛的工作机会做好准备。

In this program we will use molecular simulations to examine collections of interacting molecules representing liquid, solution, and solid systems to provide important new scientific insights. The overall objective of this research is to probe the microscopic behaviour of such systems with the aim of furthering our understanding of its relationship to various key physical and chemical properties of real liquids and solids, and their transformations. This proposal focuses on three key interrelated areas: (i) exploring crystallization and nucleation of 3 important aqueous systems, (ii) probing self-assembly processes in metal organic framework (MOF) systems, and (iii) understanding the stability and mobility of bulk nanobubbles. This work aims to improve our fundamental understanding, for example, of how and when ice, gas hydrates or potassium dihydrogen phosphate (KDP) crystals may form and grow, or of the observed stability and mobility for nanobubbles in aqueous solution. It may lead to superior models that can reliably predict the nucleation of ice, discover new ways to inhibit gas hydrate plugs in pipelines, or reveal how to predict and control nanobubble behaviour in solution. Hence, the results of this research have significant potential for impacting the broader scientific community and for benefitting Canada by leading to, for example, more efficient and effective wastewater treatments, better climate models providing improved weather forecasts, and the ability to better predict and control MOF formation and grow better crystal fibers. This research program will continue to build on the leadership we have established in using molecular simulations in several exciting areas, where significant advances are possible. The formation and growth of molecular crystals will be examined, building upon our expertise and experience with aqueous systems. The focus of this work will be on exploring the underlying molecular mechanisms and making connections to observations from real systems (e.g., the novel crystal nucleation and growth behaviour recently reported for KDP). Ordering processes associated with self-assembly of MOFs, materials of considerable interest and impact across a wide range of applications, will be investigated, where development and testing of multiscale modelling approaches will be a key feature. Aqueous nanobubbles, gas-filled bubbles in water with typical diameters of ~100 nm, will be another focus of study, in which we will develop theoretical models and perform molecular simulations to address important questions about their behaviour (e.g., identify the molecular origins for their unexpected stability). In addition to outstanding scientific training, this program will expose trainees to state-of-the-art theoretical and computational techniques, as well as advanced machine learning tools and visualization techniques, thereby providing them excellent experience and preparation for a wide range of future job opportunities.