The contribution of different molecular interaction potentials to the chemical potential of ionic liquid ions in various chemical environments

在这个项目中，我们提出了预测溶解的离子液体的物理化学参数，完全基于它们的结构。由于离子液体的快速发展，我们需要了解和预测其在水的技术和环境系统中的行为。为了实现这一目标，我们选择了一个可靠的模型的基础上多参数线性自由能关系（PP-LFER），包括离子相互作用描述符。此外，我们使用COSMO-RS（导体样屏蔽模型）计算了同一组描述符，并将其与实验确定的阳离子描述符进行了比较。使用计算和实验描述符，我们能够预测的辛醇-水分配系数，水溶解度，和临界胶束浓度的离子液体，以及在水-辛醇系统中的阴离子的活度系数和疏水性。然而，预测的准确性取决于被分析的IL/水系统的水含量。在这个建议中，我们的目标是确定和量化这种水的依赖LFER描述符。我们的目标是确定和量化LFER方程的电荷（z）。目前的描述符集是相互依赖的，这意味着计算值和实验值不能混合。然而，我们建议创建一组非相互依赖的描述符，从而可以部分地确定实验和数学。这将允许更大的灵活性，并将大大增加的方法的适用性和相关性，以回答基本问题的IL分子在水性系统中的相互作用，以及应用的问题，有关的环境命运和危害评估的IL。

In this project we propose the prediction of physicochemical parameters of dissolved ionic liquids, based solely on their structure. Due to the rapid development of ILs we need to understand and predict their behavior in aqueous technical and environmental systems. To achieve this we have chosen a reliable model based on a poly-parameter linear free energy relationship (pp-LFER) including ionic-interaction descriptors. In addition we calculated the same set of descriptors using COSMO-RS (conductor like screening model) and compared them with the experimentally determined cation descriptors. Using both calculated and experimental descriptors, we were able to predict the octanol-water partitioning coefficient, water solubility, and critical micelle concentration of ILs, as well as the activity coefficient and hydrophobicity of the anion in the water-octanol system. However the accuracy of the predictions is dependant on the water content of the IL/water system being analyzed. In this proposal we aim to determine and quantify this water dependence on the LFER descriptors. We aim to determine and quantify the charge (z) of the LFER equation. The current set of descriptors is inter-dependant, meaning the calculated and experimental values cannot be mixed. However, we propose the creation of non-interdependent set of descriptors, which can thereby be partially determined experimentally and mathematically. This would allow for greater flexibility and would vastly increase the applicability and relevance of the method to answer fundamental questions about the interaction of ILs molecules in aqueous systems, as well as applied problems concerning the environmental fate and hazard assessment of IL.