The structure of THF-water mixtures and clathrates in nanoscale confinement

Tetrahydrofuran (THF) is a small organic molecule in which four carbon atoms are joined together by an oxygen atom to form a ring (https://en.wikipedia.org/wiki/Tetrahydrofuran). THF is a liquid at room temperature and is extremely valuable as an industrial solvent, for example in processing polyvinyl chloride (PVC) and 3D printing. THF itself dissolves in water, to form mixtures that are used in the liquefaction of plant-based biomass and formation of biofuels. In addition, at 4C and below, THF-water mixtures freeze to form cage-based crystals in the same family as the methane-hydrates found undersea and in arctic tundra. In this proposal we aim to understand the behaviour of these fascinating and versatile THF-water mixtures by measuring their structure (molecular arrangements) under a range of different conditions, and when confined to very small (nanometer-scale) pores.

四氢呋喃（Tetrahydrofuran, THF）是一种小型有机分子，由一个氧原子与四个碳原子连接形成环状结构（详见https://en.wikipedia.org/wiki/Tetrahydrofuran）。四氢呋喃在常温下呈液态，作为工业溶剂具有极高的应用价值，可用于聚氯乙烯（PVC）的加工以及3D打印等场景。四氢呋喃可与水互溶，所形成的混合体系可应用于植物基生物质的液化工艺与生物燃料的制备环节。此外，在4℃及更低温度条件下，四氢呋喃-水混合体系会凝固生成笼状晶体，该类晶体与海底及北极苔原中发现的甲烷水合物同属一个类别。本研究计划旨在通过测定不同工况下以及被限域于纳米级孔隙中时该体系的分子结构（分子排布方式），以阐明这类兼具魅力与广泛用途的四氢呋喃-水混合体系的行为特性。