Year: 2022
Type: book-chapter
Abstract: Section 6.4 discusses the integration of solvent design and process design.Usually, these two design tasks are performed sequentially, that is, first, a solvent is selected based on a limited number of desirable thermodynamic properties, and then a process is developed for this specific solvent.While computer-aided molecular design (CAMD) can aid in the selection of solvents that possess process-relevant solvent properties, only the simultaneous consideration of solvent and process design in an integrated computer-aided molecular and process design (CAMPD) framework ensures the identification of optimal process designs and operation points.In the last two decades, this realization led to the publication of several methodological developments in the scientific literature for which Section 6.4 provides an overview and illustrates key aspects in CAMD/CAMPD via selected examples.According to the caPSS framework, one of the most important integration steps is the combination of phase system selection with model-based process synthesis.For this purpose, an integrated model-based process design methodology is presented in Section 6.5 which combines both aspects by making use of various sources of knowledge.The methodology involves an iterative workflow wherein suitable models are identified and calibrated, prior to the evaluation of the final process design, in terms of reaction and separation performance, sustainability, and economic potential.This iterative procedure repeatedly creates intermediate process design candidates based on the available information.In the case of high levels of uncertainty, model-based optimal experimental design (mbOED) is used to improve the available data basis successively via carefully designed experiments. 6.
Source: De Gruyter eBooks
Author: Kai Sundmacher
Language: English
Subfield: Control and Systems Engineering
Field: Engineering
Domain: Physical Sciences
Open Access status: hybrid
OpenAlex ID: W4293076347