Integrating superstructure‐based design of molecules, processes, and flowsheets

Abstract

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.

A Multi‐Criteria Study of Optimal Working Fluids for High Temperature Heat Pumps

“…Furthermore, The PC‐SAFT model parameters all have a sound physical meaning which allows to set reasonable bounds on these parameters during optimization and to interpret results of a CoMT‐CAMD optimization in terms of properties of the optimal fluid. PC‐SAFT and the QSPR model for have successfully been applied in many CoMT‐CAMD studies to determine optimal working fluids, e.g., for organic Rankine cycles 9, 12, 13, 25–32 or CO 2 capture 33.…”

Towards optimal mixtures of working fluids: Integrated design of processes and mixtures for Organic Rankine Cycles

“…The models of the process and equipment depend on continuous process and equipment variables x, equilibrium properties θ, and transport properties κ of the mixture. In general, also structural degrees of freedom of the process flowsheet can be considered, e.g., reheating or regeneration [66]. However, in this work, we consider only continuous process variables.…”

From Molecules to Heat‐Integrated Processes: Computer‐Aided Design of Solvents and Processes Using Quantum Chemistry

“…CAMPD methods modeling the whole process flowsheet typically simplify the molecular design scope by simplifying property prediction [32,33] or limiting the molecular design space to specific molecular groups [34][35][36][37][38][39][40][41][42]. These CAMPD methods rely on one or more group contribution (GC) methods for predicting thermodynamic properties of candidate molecules.…”