Prediction of mixtures in computer-aided molecular and process design

计算机辅助分子和工艺设计中的混合物预测

• 批准号: 497566159
• 负责人: Dr. Philipp Rehner
• 金额: --
• 依托单位: Eidgenössische Technische Hochschule Zürich (ETH)
• 依托单位国家: 德国
• 项目类别: WBP Fellowship
• 财政年份: 2021
• 资助国家: 德国
• 起止时间: 2020-12-31 至 2023-12-31
• 项目状态: 已结题
• 来源: https://gepris.dfg.de/gepris/projekt/497566159?language=en
• 关键词: Prediction; mixtures; computer; aided; molecular

The goal of an integrated molecular and process design is to find the optimal processing materials together with the optimal process configuration. Examples for processing materials that significantly influence the performance of the process but do not appear in feed or product streams are the working fluids in heat pumps, refrigerants, and solvents in processes like gas adsorption. To be able to optimize the molecules in such processes, predictive models for thermodynamic properties are required that are applicable to the entire molecular design space. In this project, two modelling approaches, homosegmented and heterosegmented group contribution methods, are compared and enhanced with their applicability to mixtures specifically. In homosegmented group contribution methods, the challenge that is addressed is the prediction of binary interaction coefficients needed to accurately predict the thermodynamic behaviour of mixtures. Heterosegmented group contribution methods promise a better description of mixtures as the heterogeneity of molecules is resolved on a finer level. The challenge here is the formulation of an optimization problem that minimizes an objective function for the discrete molecules.To identify advantages of both modelling approaches, they will be used to find optimal mixed working fluids for an organic Rankine cycle. A particularly interesting research question in this context is, whether the heterosegmented approach can identify isomers as optimal structures, that the homosegmented approach can not distinguish. The better performing approach will then be applied to the optimization of emerging processes in energy and chemical engineering.For a consistent model for bulk and interfacial properties, the project also includes a working package on the application of the heterosegmented group contribution approach to density functional theory. Integrated molecular and process design for processes in which interfaces are important (e.g., adsorption heat pumps or chillers) is less developed and therefore this work package aims to contribute to the groundwork required in future optimization applications.Overall, this project has the goal to improve the thermodynamic foundations of integrated molecular and process optimizations for fluid mixtures with the aspiration to help identifying more efficient and thus more sustainable process solutions.

分子和工艺一体化设计的目标是找到最佳的加工材料和最佳的工艺配置。对过程性能有显著影响但不出现在原料或产品流中的加工材料的例子是热泵、制冷剂和气体吸附等过程中的溶剂。为了能够在这样的过程中优化分子，需要适用于整个分子设计空间的热力学性质的预测模型。在这个项目中，两种建模方法--同段基团贡献法和异段基团贡献法--进行了比较和改进，特别是它们对混合物的适用性。在同段基团贡献法中，解决的挑战是准确预测混合物的热力学行为所需的二元相互作用系数的预测。杂段基团贡献法有望更好地描述混合物，因为分子的异质性在更精细的水平上得到了解决。这里的挑战是建立一个使离散分子的目标函数最小化的优化问题。为了确定这两种建模方法的优点，我们将使用它们来寻找有机朗肯循环的最佳混合工质。在这一背景下，一个特别有趣的研究问题是，异段方法是否能够识别同段方法无法区分的异构体为最佳结构。更好的方法将被应用于能源和化学工程中的新兴过程的优化。为了建立一个整体和界面性质的一致模型，该项目还包括一个关于将异段基团贡献方法应用于密度泛函理论的工作包。对于界面很重要的过程(例如，吸附热泵或冷水机组)，分子和过程集成设计的开发较少，因此，本工作包旨在为未来的优化应用程序所需的基础工作做出贡献。总体而言，该项目的目标是改善流体混合物的分子和过程集成优化的热力学基础，以帮助确定更高效、更可持续的过程解决方案。