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（THF）是一种小型有机分子，其四个碳原子通过一个氧原子连接形成环状结构（https://en.wikipedia.org/wiki/Tetrahydrofuran）。THF在室温下为液态，作为工业溶剂极具价值，例如用于聚氯乙烯（PVC）加工和3D打印。THF可溶于水，形成的混合物用于植物基生物质的液化及生物燃料的制备。此外，在4℃及以下温度时，THF-水混合物会冻结形成笼型晶体（cage-based crystals），这类晶体与海底及北极冻原中发现的甲烷水合物（methane-hydrates）同属一个家族。本研究计划旨在通过测量这些极具吸引力且用途广泛的THF-水混合物在多种不同条件下及受限在纳米尺度（nanometer-scale）孔洞中的结构（分子排列），来理解其行为特性。