Solubility of molecular and ionic precursors in ionic liquids

离子热合成的成功关键取决于创造性地选择合适的前体。本项目的主要目标是开发基于状态预测方程的通用热力学程序(EPC-SAFT)。将开发和应用一种模型策略，该策略允许预测液体或固体前体在离子液体(ILS)中的溶解度，该离子液体(ILS)被用作离子热合成的合适溶剂。作为固体前驱体，我们认为无机盐与离子液体中金属纳米颗粒的合成密切相关，并受其驱动。作为液体前体，将研究同系物有机化合物(烷烃、烯烃、芳烃、醇、醚、酯)。EPC-SAFT的开发和参数化将使用可靠的文献实验数据和新的数据。在这方面，该项目的辅助目标将是对纯ILS和前体的热力学性质以及它们的二元混合物的性质进行扩展实验研究，以便提供模型开发和验证所需的可靠输入数据集。这将允许模型预测，以便可靠地筛选ILS作为固体和液体前体的合成介质。为了将从前驱物-IL二元混合物得到的热力学参数推广到多组分体系，将通过对两个反应体系的实验和理论研究对模型进行额外的验证。这些体系由反应参与者和溶剂(也称为ILS)组成。前体/离子液体体系热力学结果的建立将允许制定一个一般的溶解度参数范围，目的是预测性能，并指导离子液体选择用于离子热合成及其在反应体系中的使用。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.