Solubility of molecular and ionic precursors in ionic liquids

离子液体合成的成功关键在于创造性地选择合适的前体。该项目的主要目标是开发基于预测电解质状态方程PC-SAFT（ePC-SAFT）的通用热力学程序。一个模型策略将被开发和应用，允许预测液体或固体前体在离子液体（ILs）中的溶解度作为合适的溶剂用于离子液体合成。作为固体前体，我们认为无机盐，密切相关的和动机的金属纳米粒子在离子液体中的合成。作为液体前体，将研究有机化合物（烷烃、烯烃、芳烃、醇、醚、酯）的同系。ePC-SAFT的开发和参数化将使用来自文献的可靠实验数据和新数据进行。在这种情况下，该项目的辅助目标将是纯离子液体和前体的热力学性质的扩展实验研究，以及其二元混合物的性质，以提供可靠的输入数据集所需的模型开发和验证。这将允许模型预测，以便可靠地筛选离子液体作为固体和液体前体的合成介质。为了将二元混合物热力学参数推广应用到多组分体系，将通过两个反应体系的实验和理论研究对模型进行额外的验证。这些系统由反应参与者以及溶剂（也称为离子液体）组成。在系统前体/IL的热力学结果的建立将允许开发的一般规模的溶解度参数，预测性能的目的，并指导离子液体合成和它们的使用反应系统的离子液体的选择。这种规模具有巨大的潜力，可以扩展和改进，以应用于广泛的分子和离子前体。

The success of ionothermal synthesis is crucially dependent on the creative choice of suitable precursors. The main goal of this project is the development of general thermodynamic procedure based on the predictive equation of state electrolyte PC-SAFT (ePC-SAFT). A model strategy will be developed and applied that allows predicting solubility of liquid or solid precursors in ionic liquids (ILs) used as suitable solvents for the ionothermal synthesis. As the solid precursors we consider inorganic salts, closely related to and motivated by the synthesis of metal nanoparticles in ILs. As the liquid precursors the homologous series of organic compounds (alkanes, alkenes, aromatics, alcohols, ethers, esters) will be studied. Development and parametrization of ePC-SAFT will be performed by using reliable experimental data from literature and new data as well. In this context, the subsidiary goal of this project will be the extended experimental study of thermodynamic properties of pure ILs and precursors, as well as properties of their binary mixtures in order to provide reliable input data sets required for the model development and validation. This will allow model predictions in order to reliably screen ILs as synthesis medium for solid and liquid precursors. In order to propagate application of thermodynamic parameters obtained from binary mixtures precursor-IL to multi-component systems, an additional validation of the model will be performed by the experimental and theoretical study of two reactive systems. These systems are composed of the reaction participants as well as the solvent (also ILs). The establishment of thermodynamic results in the systems precursor/IL will allow developing of a general scale of solubility parameters, with the purpose of predicting the performance and to guide the selection of ILs for ionothermal synthesis and their use on reactive systems. This scale has huge potential to be extended and improved for application to a broad scope of molecular and ionic precursors.