The key to many chemical and energy conversion processes is the choice of the right molecule, for example, used as working fluid. However, the choice of the molecule is inherently coupled to the choice of the right process flowsheet. In this work, we integrate superstructure‐based flowsheet design into the design of processes and molecules. The thermodynamic properties of the molecule are modeled by the PC‐SAFT equation of state. Computer‐aided molecular design enables considering the molecular structure as degree of freedom in the process optimization. To consider the process flowsheet as additional degree of freedom, a superstructure of the process is used. The method results in the optimal molecule, process, and flowsheet. We demonstrate the method for the design of an organic Rankine cycle considering flowsheet options for regeneration, reheating, and turbine bleeding. The presented method provides a user‐friendly tool to solve the integrated design problem of processes, molecules, and process flowsheets.

中文翻译：

---

集成基于上层结构的分子，过程和流程图的设计

许多化学和能量转换过程的关键是选择合适的分子，例如用作工作流体。但是，分子的选择与选择正确的工艺流程固有地联系在一起。在这项工作中，我们将基于上层结构的流程图设计集成到过程和分子的设计中。分子的热力学性质是通过PC-SAFT状态方程建模的。计算机辅助分子设计可将分子结构视为工艺优化中的自由度。要将过程流程图视为额外的自由度，请使用过程的上层结构。该方法产生了最佳的分子，工艺和流程图。我们展示了一种考虑到再生流程选项的有机朗肯循环设计方法，再加热，以及涡轮机泄漏。所提出的方法提供了一种用户友好的工具来解决过程，分子和过程流程图的集成设计问题。