Statistical mechanics of fluids and mixtures and engineering applications

流体和混合物的统计力学及工程应用

• 批准号: 1041-2009
• 负责人: Smith, William
• 金额: $ 2.19万
• 依托单位: University of Ontario Institute of Technology
• 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=543930
• 关键词: Statistical; mechanics; fluids; mixtures; engineering

We will develop new computational tools for the prediction of the thermochemical properties of pure fluids and mixtures, based on molecular-level models of matter. The research involves developing novel computer simulation algorithms based on a general description of molecular-level behaviour, which may be used as tools for guiding accurate engineering predictions and the design of processes involving complex chemical systems. The methods may be used either directly or to generate pseudo-experimental data that may be fitted to macroscopic thermodynamic models for use in chemical process simulators such as AspenPlus, HySys, OLI, and others. One sub-project will develop accurate approaches for making predictions related to a general type of energy-conserving process; this has applications ranging from the design of environmentally benign refrigerants to the design of combustion units and explosive devices. The other sub-project deals with computer simulation approaches for predicting the solubility and thermodynamic properties of electrolytes in aqueous and other media and for extending the approaches to molecularly confined environments.

我们将基于物质的分子水平模型，开发新的计算工具来预测纯流体和混合物的热化学性质。这项研究涉及开发基于对分子水平行为的一般描述的新的计算机模拟算法，这些算法可以用作指导准确的工程预测和涉及复杂化学系统的过程设计的工具。这些方法可以直接使用，也可以生成可适用于宏观热力学模型的伪实验数据，用于化学过程模拟器，如AspenPlus、HySys、OLI等。一个分项目将开发与一般类型的节能过程有关的准确预测方法；这一方法的应用范围从无害环境的制冷剂设计到燃烧装置和爆炸装置的设计。另一个子项目涉及计算机模拟方法，用于预测电解质在水和其他介质中的溶解度和热力学性质，并将该方法扩展到分子受限环境。