离子液体与离子液晶的相行为

离子液体是由体积较大的有机离子组成的熔点在室温附近的盐，由于其兼具有机性和离子性的优点，在化学化工、军事工业、材料生物等诸多领域都有着广泛的潜在应用。离子液晶是处在液晶态的离子液体，由于其兼具离子液体和液晶的优点，近几年来逐渐成为离子液体领域的前沿研究热点。本申请将在我们之前发现的离子液体纳米尺度非均质的新液相的基础上，运用多尺度分子动力学模拟方法系统和深入地研究离子液体和离子液晶在不同温度、侧链长度、混合比例等热力学条件下所呈现的不同物相，包括简单液相、非均质液相、液晶相、玻璃相等，并揭示分子相互作用如何有效驱动不同相之间转变的微观机制。基于对离子液体和离子液晶相行为及相变的全面认识，我们还将致力于结合数值模拟和解析理论方法，建立适用于离子液体和离子液晶的通用自由能模型，用于系统解释和预言离子液体和离子液晶的相行为。

Ionic liquids (ILs) are salts composed of organic ions with large volumes, whose melting points are around room temperature. Due to their dual organic and ionic feature, they have potential wide applications in many fields, such as chemistry and chemical engineering, military and industry, materials and biology. Ionic liquid crystals (ILCs) , ILs in the liquid crystal (LC) phase, have the advantages of both ILs and LCs, so they have been attracting more and more attentions in recent years. Based on the nanoscale heterogeneous new liquid phase we have discovered for ILs, we propose to systematically study different phases of ILs and ILCs, including simple liquid phase, heterogeneous liquid phase, ILC phase, and glass phase, under different thermodynamic conditions, such as temperature, side-chain length, and mixture ratio, by means of multiscale molecular dynamics simulations. Microscopic molecular interactions will be carefully investigated to see how they drive the transitions between different phases of ILs and ILCs. On top of a rounded understanding of the phase behaviors and phase transitions of ILs and ILCs, with the combination of both numeric simulations and analytical methods, we will also try to develop a general free-energy model to systematically explain and predict the phase behaviors of ILs and ILCs.