Elucidating the impact of carbon nanoparticles and surfaces on gas hydrates and developing machine learning kinetic models

阐明碳纳米粒子和表面对天然气水合物的影响并开发机器学习动力学模型

• 批准号: RGPIN-2022-03673
• 负责人: Englezos, Peter
• 金额: $ 2.4万
• 依托单位: University of British Columbia
• 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=746767
• 关键词: Elucidating; impact; carbon; nanoparticles; surfaces

Gas or clathrate hydrates are non-stoichiometric crystalline inclusion compounds formed by water acting as a host to many atomic and molecular guests such as hydrogen, xenon, nitrogen, carbon dioxide, and hydrogen sulfide among others. Gas hydrates are of interest in a broad spectrum of human activities related to energy, especially to mitigate the risk of hydrate formation in hydrocarbon production, processing and transportation facilities. In addition, there is a growing interest for the development of new energy efficient technologies such as carbon dioxide capture, seawater desalination, natural gas and hydrogen storage. The earth's methane hydrates are also of interest as potential positive feedback to intensify climate change driven phenomena. The long-term goal of the proposed research program is to advance our fundamental understanding of gas hydrates. Understanding the thermodynamic conditions that favour the formation of gas hydrates and the factors affecting the kinetics is required for the design of facilities and processes to mitigate and manage the risk of hydrates and to develop gas hydrate technologies for energy, environmental and other applications. Moreover, our goal is also to understand how to properly integrate such knowledge into hydrate-based technologies within a sustainable process design framework.    In this proposal, we aim to determine the impact of suspended carbon nanotubes, silica nanoparticles and cellulose nanocrystals on gas hydrate nucleation and crystal growth. This work will be done with gas/liquid crystallization experiments in custom-made high pressure stirred reactors (crystallizers) as well as with high pressure calorimetry. Statistical tests of significance will be employed to decide whether there is an effect or not. There is a need to reconcile reports and this will be done by using statistical tests of significance. Moreover, we aim to probe the mechanism by which carbon nanotube and cellulosic nanocrystal surfaces influence hydrate formation at the molecular level by developing a molecular dynamics (MD) simulation framework. This effort builds on our previous MD simulation work which showed how silica surfaces influence gas hydrate formation and dissociation. That work was supported by a previous Discovery grants program. We also aim to develop a new generation of hydrate kinetic models based on machine learning. This effort builds on our work and expertise in parameter estimation and optimization. The new models will be integrated into gas hydrate-based processes to describe industrial scale crystallizers. Following this integration, we aim to develop a generalized method based on thermodynamics to assess the energy efficiency of these technologies. The technology readiness level of the technologies will also be assessed. The proposed research will be carried by two Doctoral and two Masters students. Five undergraduate students will also be involved in the research.

气体或笼形水合物是由水作为许多原子和分子客体（例如氢、氙、氮、二氧化碳和硫化氢等）的主体形成的非化学计量晶体包合物。与能源相关的人类活动，特别是降低碳氢化合物生产、加工和运输设施中水合物形成的风险，人们对开发新的节能技术（例如二氧化碳捕获、海水）越来越感兴趣。海水淡化、天然气和氢气储存也令人感兴趣，因为它对加剧气候变化驱动的现象具有潜在的正反馈作用。拟议研究计划的长期目标是增进我们对天然气水合物热力学的基本了解。设计设施和工艺时需要了解有利于天然气水合物形成的条件和影响动力学的因素，以减轻和管理水合物的风险，并开发用于能源、环境和其他应用的天然气水合物技术。目标还在于了解如何在可持续的工艺设计框架内将这些知识正确地整合到基于水合物的技术中。在本提案中，我们的目标是确定悬浮碳纳米管、二氧化硅纳米颗粒和纤维素纳米晶体对天然气水合物成核和晶体的影响。这项工作将通过在定制的高压搅拌反应器（结晶器）中进行气/液结晶实验以及高压统计测试来完成。需要使用显着性来确定是否有影响，这将通过使用显着性统计测试来完成。此外，我们的目标是探讨碳纳米管和纤维素纳米晶体表面的机制。通过开发分子动力学 (MD) 模拟框架，在分子水平上影响水合物的形成 这项工作建立在我们之前的 MD 模拟工作的基础上，该工作显示了二氧化硅表面如何影响天然气水合物的形成和解离。我们也旨在开发基于机器学习的新一代水合物动力学模型，这项工作建立在我们在参数估计和优化方面的工作和专业知识的基础上，新模型将集成到基于天然气水合物的过程中，以描述工业规模的结晶器。 ，我们的目标是开发一种基于热力学的通用方法来评估这些技术的能源效率，拟议的研究将由两名博士生和五名本科生进行。也参与其中研究。