Modeling the thermodynamic and physical properties of mixtures of room temperature molten salts (i.e. ionic liquids)

模拟室温熔盐混合物（即离子液体）的热力学和物理性质

• 批准号: 435893-2013
• 负责人: Robelin, Christian
• 金额: $ 1.82万
• 依托单位: École Polytechnique de Montréal
• 依托单位国家: 加拿大
• 项目类别: Discovery Grants Program - Individual
• 财政年份: 2014
• 资助国家: 加拿大
• 起止时间: 2014-01-01 至 2015-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=552920
• 关键词: Modeling; thermodynamic; physical; properties; mixtures

Modeling the thermodynamic properties (including phase equilibria) and physical properties of multicomponent systems is of great industrial importance nowadays. The metallurgical and chemical industries commonly use thermochemical packages to simulate chemical reactions and phase equilibria for process development. In particular, "room temperature molten salts" (commonly referred to as "ionic liquids") have many potential applications (such as electrochemistry, and solvents and catalysts), and their mixtures have been studied relatively little in comparison with the pure liquids. The thermodynamic and phase equilibrium modeling of multicomponent salt systems consists in expanding the Gibbs energy of a phase as a function of temperature, pressure and composition, and finding a global energy minimum. Model parameters of the Gibbs energy functions are obtained by optimizing their values in order to best reproduce simultaneously the experimental data found in the literature (enthalpy, liquidus, etc.). Parameters form a database and the models are used to predict phase equilibria and thermodynamic properties in the multicomponent system. Models for the density, viscosity and electrical conductivity of multicomponent inorganic molten salts, all linked to the thermodynamic model that gives an estimation of the structure of the melt, were previously developed and applied successfully to inorganic electrolytes such as NaCl-KCl-MgCl2-CaCl2 and NaF-AlF3-CaF2-Al2O3-LiF-MgF2. The proposed project consists in developing models and databases of parameters for the prediction of phase equilibria (in particular, the liquidus temperature) and physical properties (mainly density and viscosity) of common-cation ternary mixtures of the type CX-CY-CZ (where C is a large organic cation, and X, Y and Z are three different inorganic anions), and then of common-anion ternary mixtures of the type C1X-C2X-C3X (where C1, C2 and C3 are three different organic cations, and X is an inorganic anion). The existing thermodynamic and physical property models will be adapted/modified accordingly, and they will be calibrated on measurements.

如今，对热力学特性（包括相位平衡）和物理特性进行建模非常重要。冶金和化学工业通常使用热化学包来模拟化学反应和相位平衡以进行过程发展。特别是，“室温熔融盐”（通常称为“离子液体”）具有许多潜在的应用（例如电化学，溶剂和催化剂），并且与纯液体相比，它们的混合物相对较少。多组分盐系统的热力学和相平衡模型包括扩展相位的吉布斯能量，这是温度，压力和组成的函数，并找到全球能量的最小值。 Gibbs能量函数的模型参数是通过优化其值以最好地同时再现文献中发现的实验数据（焓，Liquidus等）来获得的。参数形成数据库，模型用于预测多组分系统中的相位平衡和热力学特性。多组分无机熔融盐的密度，粘度和电导率的模型，所有模型均与热力学模型相关联，该模型估计了熔体结构的估计，并以前已开发并成功地应用于无机电解质（例如NaCl-kcl-MGCL2-CACL2）和NAF-ALF3-CAF2-AL2O3-LIF-MGF2。所提出的项目包括开发用于预测相位平衡（尤其是液体温度）和物理性能（主要是密度和粘度）的参数模型和数据库，该型CX-CY-CZ（其中主要是密度和粘度）（其中，其中的密度和粘度）（其中C是一个大的有机阳离子，X，Y和Z是三种不同的无机阴离子），然后是C1X-C2X-C3X型的普通乳房三元混合物（其中C1，C2和C3是三个不同的有机阳离子，以及X是无机阴离子）。现有的热力学和物理特性模型将相应地进行调整/修改，并将在测量上进行校准。