Computational Thermodynamics for High Temperature Sustainable Processes

高温可持续过程计算热力学CRC旨在为加拿大矿产和金属资源的战略开发和回收提供最佳的热力学、相平衡和相性质模型，用于高温冶金和能源过程的模拟。建模工具对于有效开发材料和可持续工艺是必不可少的。热力学是材料科学(合金、冶金过程)和化学工程(能源)中建模的最基本方面之一。热力学模型是关于温度、压力和化学体系内部相组成的Gibbs能量函数，它不仅可以用来预测给定相组合的焓、热容，而且还可以用Gibbs能量最小化来计算相平衡，从而可以估计化学体系中的溶解度极限、转变和反应。这些数据对于改进现有工艺和设计新工艺至关重要。

The CRC in Computational Thermodynamics for High Temperature Sustainable Processes aims to provide the best thermodynamic, phase equilibrium and phase property models for the simulation of high temperature metallurgical and energy processes for the strategic development, and recycling, of Canadian mineral and metal resources. Modeling tools are essential for the efficient development of materials & sustainable processes. Thermodynamics is one of the most fundamental aspects of modeling in materials science (alloys, metallurgical processes) and chemical engineering (energy). Thermodynamic models, as Gibbs energy function of temperature, pressure and internal composition of phases of a chemical system, can not only be used to predict the enthalpy, heat capacity of a given phase assemblage, but they can also be used to compute phase equilibrium by Gibbs energy minimization, which allows to estimate the solubility limits, transformations and reactions in a chemical system. These data are critical for the improvement of existing processes and the design of new ones.