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，我们提出了溶解离子液体的物理化学参数的预测，仅基于它们的结构。由于人工智能的快速发展，我们需要了解和预测它们在水技术和环境系统中的行为。为了实现这一目标，我们选择了一个基于多参数线性自由能关系（pp-LFER）的可靠模型，包括离子相互作用描述符。此外，我们使用cosmos - rs（导体样筛选模型）计算了相同的描述子集，并将它们与实验确定的阳离子描述子进行了比较。利用计算和实验描述符，我们能够预测水-辛醇体系中的辛醇-水分配系数、水溶性和临界胶束浓度，以及阴离子的活度系数和疏水性。然而，预测的准确性取决于所分析的IL/water系统的含水量。在本提案中，我们的目标是确定和量化这种对LFER描述符的水依赖。我们的目标是确定和量化LFER方程的电荷(z)。当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，我们建议创建一组不相互依赖的描述符，从而可以部分地通过实验和数学来确定。这将允许更大的灵活性，并将大大增加该方法的适用性和相关性，以回答有关水系统中IL分子相互作用的基本问题，以及有关IL的环境命运和危害评估的应用问题。

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.