CBET-EPSRC: Enhancing the CSMHyK fluid dynamics calculations via the inclusion of a stochastic model of hydrate nucleation, agglomeration and growth

世界各地丰富的天然气水合物储量可能为未来提供丰富的能源资源。天然气水合物是由水和天然气形成的固体结构，可以堵塞油气管道，从而导致管道破裂、泄漏和环境灾难、生产中断，甚至造成生命损失。基于分子水平模型预测天然气水合物形成和流体动力学的能力有可能彻底改变石油和天然气管道中用于天然气水合物控制的策略，以及其他天然气水合物能源应用。由于不能从根本上模拟水合物形成的时间尺度，目前缺乏天然气水合物流体动力学模型的预测能力。该项目的主要目标是在协同实验和分子模拟活动的基础上开发一个动力学分子模型来预测天然气水合物的形成时间，从而能够定量预测天然气水合物在管道中的形成。该项目还专注于将未被充分代表的少数族裔学生纳入STEM学科，通过面向所有开发阶段的学生、行业参与和最新的基于网络的材料的外联活动。该项目的目标是量化天然气水合物形成的速度限制机制，为天然气水合物形成提供一个可预测的流体动力学模型。目前尚不清楚哪些水合物形成机制(即成核、生长、团聚、粘连)在不同情况下是限速的，但必须克服这些机制才能有一个可预测的流体动力学模型。该项目的四个主要目标将填补这一知识空白：(1)获得代表气体水合物生长、团聚和粘连的自由能垒；(2)用原位微观机械力和薄膜生长测量来评估(1)的可靠性；(3)开发一个计算高效的随机动力学蒙特卡罗模型，纳入(1)和(2)的信息；(4)将(3)的结果纳入瞬变流体动力学模型，并通过流动环实验验证这一预测随机模型。这种方法将对流体动力学模拟模型和基于分子的管道中水合物生成预测提供潜在的改变游戏规则的改进。这项研究是由NSF工程-UKRI工程和物理科学研究委员会机会NSF 20-510资助的。伦敦大学学院的Alberto Striolo和Michail Stamatakis是共同的PIs。这一奖项反映了NSF的法定使命，并通过使用基金会的智力优势和更广泛的影响审查标准进行评估，被认为值得支持。

The abundance of natural gas hydrate deposits across the world could provide abundant energy resources for the future. Natural gas hydrates are solid structures formed by water and gas that can block oil & gas pipelines, which can lead to pipeline ruptures, causing spills and environmental disasters, production interruptions, and even loss of life. The ability to predict gas hydrate formation and fluid dynamics based on molecular-level models has the potential to revolutionize the strategies used for gas hydrate control in oil and gas pipelines, as well as other gas hydrate energy applications. The predictive capability of gas hydrate fluid dynamics models is currently lacking due to the inability to fundamentally model the timescales for hydrate formation. The principle aim of the project is to develop a kinetic molecular model to predict gas hydrate formation times based on a synergistic experimental and molecular modeling campaign, leading to the ability to predict quantitatively gas hydrate formation in pipelines. The project is also focused on inclusion of under-represented minority students in STEM disciplines, via outreach activities that target students at all stages of development, industry engagement, and state-of-the-art web-based materials.The goal of the project is to quantify the rate-limiting mechanisms in gas hydrate formation to provide a predictive fluid dynamics model for gas hydrate formation. Identification of which mechanisms of hydrate formation (i.e. nucleation, growth, agglomeration, adhesion) is rate-limiting under different scenarios remains unknown, and yet must be overcome in order to have a predictive fluid dynamics model. This knowledge gap will be filled by the four main aims of the project: (1) obtain free energy barriers representative of gas hydrate growth, agglomeration and adhesion; (2) assess the reliability of (1) with in-situ micromechanical force and film growth measurements; (3) develop a computationally efficient stochastic kinetic Monte Carlo model that incorporates information from (1) and (2); (4) incorporate the outcomes from (3) into the transient fluid dynamics model and validate this predictive stochastic model against flow-loop experiments. This approach will provide a potential game-changing improvement to the fluid dynamics simulation model and molecular-based predictions of hydrate formation in pipelines. This research was funded under the NSF Engineering – UKRI Engineering and Physical Sciences Research Council opportunity NSF 20-510.” Co-PIs included Alberto Striolo and Michail Stamatakis at the University College of London.This award reflects NSF's statutory mission and has been deemed worthy of support through evaluation using the Foundation's intellectual merit and broader impacts review criteria.