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

晶体成核和生长、溶液中的有序过程以及纳米气泡稳定性和迁移率的模拟和理论

• 批准号: RGPIN-2022-03549
• 负责人: Kusalik, Peter
• 金额: $ 3.5万
• 依托单位: University of Calgary
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2022
• 资助国家: 加拿大
• 起止时间: 2022-01-01 至 2023-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=747959
• 关键词: Simulations; theory; crystal; nucleation; growth

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.

在本课程中，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。这项研究的总体目标是探索此类系统的微观行为，以进一步了解其与真实液体和固体的各种关键物理和化学性质及其转化的关系。该提案重点关注三个关键的相互关联领域：(i) 探索 3 个重要水系统的结晶和成核，(ii) 探索金属有机框架 (MOF) 系统中的自组装过程，以及 (iii) 了解块状纳米气泡的稳定性和迁移率。这项工作旨在提高我们的基本理解，例如，冰、气体水合物或磷酸二氢钾（KDP）晶体如何以及何时形成和生长，或者观察到的纳米气泡在水溶液中的稳定性和流动性。它可能会产生能够可靠地预测冰成核的高级模型，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纳米气泡的行为。因此，这项研究的结果具有巨大的潜力，可以影响更广泛的科学界，并使加拿大受益，例如，可以实现更高效和有效的废水处理、更好的气候模型提供更好的天气预报，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。该研究计划将继续巩固我们在几个令人兴奋的领域使用分子模拟所建立的领导地位，这些领域有可能取得重大进展。基于我们在水性系统方面的专业知识和经验，我们将检查分子晶体的形成和生长。这项工作的重点将是探索潜在的分子机制，并与真实系统的观察结果建立联系（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，MOF 是在广泛的应用中具有相当大的兴趣和影响力的材料，其中多尺度建模方法的开发和测试将是一个关键特征。水性纳米气泡（典型直径约为 100 nm 的水中充满气体的气泡）将是另一个研究重点，其中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，确定其意外稳定性的分子起源）。除了出色的科学培训外，该计划还将让学员接触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，从而为他们提供卓越的经验并为未来的各种工作机会做好准备。