Integrating superstructure‐based design of molecules, processes, and flowsheets
Integrating superstructure‐based design of molecules, processes, and flowsheets
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DOI：
10.1002/aic.16903
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发表时间：
2020-01
期刊：
影响因子：
3.7
通讯作者：
J. Schilling;C. Horend;A. Bardow
中科院分区：
文献类型：
--
作者：
J. Schilling;C. Horend;A. Bardow
许多化学和能量转换过程的关键是选择正确的分子，例如用作工作流体。然而，分子的选择与正确的工艺流程的选择内在地联系在一起。在这项工作中，我们将基于超结构的流程设计集成到工艺和分子的设计中。分子的热力学性质由PC-SAFT状态方程模拟。计算机辅助分子设计使得能够在工艺优化中将分子结构视为自由度。为了将工艺流程图视为额外的自由度，使用了工艺的上层结构。该方法产生最佳分子、过程和流程图。我们演示了考虑再生、再加热和涡轮机放气的流程选择的有机朗肯循环的设计方法。所提出的方法提供了一个用户友好的工具来解决集成设计问题的过程，分子和工艺流程。
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.