The Role of Weak Bonds in Ionic Liquids and Zeolites

弱键在离子液体和沸石中的作用

• 批准号: 238871-2012
• 负责人: East, Allan
• 金额: $ 2.55万
• 依托单位: University of Regina
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2015
• 资助国家: 加拿大
• 起止时间: 2015-01-01 至 2016-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=570509
• 关键词: Role; Weak; Bonds; Ionic; Liquids

Ionic liquids are molten salts which are liquids at moderate temperatures (less than 100 degrees Celsius). They are important modern solvents because they do not evaporate, which lowers environmental impact costs for many reactions (their use constitutes "green" chemistry), and they allow for easier product separations. Newer applications are in catalysis and as electrolytes in batteries, but more research is needed to assist development in these important areas. The keys to how these liquids function are the weak bonds that they make with molecules dissolved in them, such as carbocations (for petroleum refining) and carbon dioxide (for curbing greenhouse gas emissions). Our tools of investigation will be theoretical development (pencil-and-paper) and computations. We will focus on three particular lines of research. 1. Properties of pure ionic liquids. Each liquid has an optimum temperature for maximal conductivity; we will use atom-level simulations to find structural reasons for this. 2. Interactions with carbocations. Ionic liquids can crack petroleum at 200 degrees less temperature than current industrial catalysts (zeolites); we will use adsorption energy calculations and kinetics modelling to learn why. 3. Interactions with carbon dioxide. Ionic liquids may provide excellent means of curbing greenhouse gas emissions by capturing carbon dioxide exhaust; we will perform atom-level simulations and derive kinetic rate laws to study carbon dioxide adsorption in various ionic liquids. The funding will support the work of 2 students (1 B.Sc. and 1 M.Sc./Ph.D.) for topic 1, another 2 students (1 B.Sc. and 1 M.Sc./Ph.D.) for topic 2, and a Ph.D. student (co-supervised with an engineering professor) for topic 3.

离子液体是熔盐，是中等温度(低于100摄氏度)的液体。它们是重要的现代溶剂，因为它们不会蒸发，这降低了许多反应的环境影响成本(它们的使用构成了“绿色”化学)，并且它们允许更容易地分离产品。更新的应用是在催化和电池的电解液方面，但需要更多的研究来帮助这些重要领域的发展。这些液体如何发挥作用的关键是它们与溶解在其中的分子形成的弱键，例如碳正离子(用于石油精炼)和二氧化碳(用于遏制温室气体排放)。我们的调查工具将是理论发展(纸和笔)和计算。我们将重点关注三个特定的研究领域。 1.纯离子液体的性质。每种液体都有一个最大导电性的最佳温度；我们将使用原子水平的模拟来寻找结构原因。 2.与碳阳离子的相互作用。离子液体可以比目前的工业催化剂(沸石)低200度的温度裂解石油；我们将使用吸附能计算和动力学模型来了解原因。 3.与二氧化碳的相互作用。离子液体可能通过捕获二氧化碳废气来提供抑制温室气体排放的极好手段；我们将进行原子水平的模拟并推导动力学速率定律来研究二氧化碳在各种离子液体中的吸附。 这笔资金将支持2名学生(1名理科学生)的工作。和1名理学硕士/博士)对于主题1，另有2名学生(1名学士学位和1名理学硕士/博士)主题2为博士生(与工程学教授共同指导)，主题3为博士生。