Computational Thermodynamics for High Temperature Sustainable Processes

高温可持续过程的计算热力学

• 批准号: CRC-2015-00223
• 负责人: Chartrand, Patrice
• 金额: $ 14.57万
• 依托单位: École Polytechnique de Montréal
• 依托单位国家: 加拿大
• 项目类别: Canada Research Chairs
• 财政年份: 2017
• 资助国家: 加拿大
• 起止时间: 2017-01-01 至 2018-12-31
• 项目状态: 已结题
• 来源: https://www.nserc-crsng.gc.ca/ase-oro/Details-Detailles_eng.asp?id=642529
• 关键词: Computational; Thermodynamics; Temperature; Sustainable; Processes

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.

CRC高温可持续过程计算热力学旨在为加拿大矿产和金属资源的战略开发和回收利用提供最佳的热力学，相平衡和相属性模型，用于模拟高温冶金和能源过程。建模工具对于材料和可持续工艺的高效开发至关重要。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。热力学模型作为化学体系温度、压力和内部相组成的吉布斯能函数，不仅可以用来预测给定相组合的焓、热容，而且可以通过吉布斯能最小化计算相平衡，从而估计化学体系中的溶解度极限、相变和反应。这些数据对于改进现有流程和设计新流程至关重要。