Methodik zum integrierten Entwurf von Fluiden und Prozessen mit PC-SAFT

流体混合物是能源和化学工程中许多过程的关键，例如，用于CO2吸收的溶剂或用于热泵和有机朗肯循环的工作流体。在此，总体最佳工艺性能由混合物和工艺的匹配决定。在该项目的第一个资助期内，我们开发了一种用于过程和纯组分的集成热经济性设计的方法，即所谓的1-stage Continuous-Molecular Targeting-Computer-aided Molecular Design（1-stage CoMT-CAMD）方法。在这项工作的基础上，拟议供资期的目标是制定工艺和混合物综合设计方法。1阶段CoMT-CAMD的基础是通过一致的热力学模型进行性质预测。我们在这里使用PC-SAFT状态方程。在第一个资助期内，建立了基于PC-SAFT的模型来预测纯组分的粘度和热导率以及混合物的粘度。在建议的资助期内，PC-SAFT状态方程将扩展到预测混合物的导热系数和自扩散系数。由于混合物的传输特性不仅在本项目范围内相关，因此PC-SAFT的扩展本身可以被视为一个项目目标。将一级CoMT-CAMD方法扩展到混合物和过程的集成设计将首先研究热力学设计。在第二步中，混合物传输特性和设备设计的预测模型将被纳入。因此，将能够实现过程和混合物的综合热经济设计。将以有机朗肯循环为例开发集成设计。

Fluid mixtures are a key to many processes in energy and chemical engineering, e.g., solvents for CO2 absorption or working fluids for heat pumps and Organic Rankine Cycles. Herein, the overall optimal process performance is determined by the match of mixture and process. In the first funding period of this project, we developed a method for the integrated thermo-economic design of process and pure component, the so-called 1-stage Continuous-Molecular Targeting-Computer-aided Molecular Design (1-stage CoMT-CAMD) approach. Based on this work, the aim of the proposed funding period is a method for the integrated design of processes and mixtures. The underlying basis of 1-stage CoMT-CAMD is property prediction by a consistent thermodynamic model. We here use the PC-SAFT equation of state. In the first funding period, PC-SAFT-based models have been established to predict viscosities and thermal conductivities of pure components as well as viscosities of mixtures. In the proposed funding period, the PC-SAFT equation of state will be extended to the prediction of thermal conductivities of mixtures and self-diffusion coefficients. Since transport properties of mixtures are relevant not only within the scope of this project, the extension of PC-SAFT can be seen as a project goal in its own right. The extension of the 1-stage CoMT-CAMD approach to the integrated design of mixture and process will be first investigated for thermodynamic designs. In a second step, the models for the prediction of mixtures transport properties and the equipment design will be incorporated. Thereby, an integrated thermo-economic design of process and mixture will be enabled. The integrated design will be developed for the example of an Organic Rankine Cycle.