Process Systems Engineering Perspective on the Design of Materials and Molecules

Abstract

This paper aims to provide an overview of the current state of the art in molecule and material design and a perspective on open questions. First, we discuss the interplay between process design and the design of molecules and materials and then present the basic trade-offs and interdependencies that need to be considered in this integrated design problem. Second, we introduce methods and open questions in the area of processing materials, with special emphasis placed on heterogeneous catalysts due to their importance in the chemical industry. Finally, we discuss materials for photovoltaic cells as one example of a chemical product that is likely to help supply sustainable energy and address climate change concerns. What is presented here is based on presentations and discussions during the FIPSE-4 meeting in June 2018 (https://www.fi-in-pse.org/fipse-4-2018).

Challenges and Opportunities for Process Systems Engineering in a Changed World

“…As the pioneers of techniques such as computer-aided molecular design (CAMD) for chemical product design, the PSE community is well placed to assist and actively collaborate with the authorities to tackle this urgent problem. CAMD and different variations of it (Zhang et al, 2020, Adjiman et al, 2021, can easily be adopted for analysis of chemicals-based products and substitution of chemicals if hazardous chemicals are identified in the product. The chemical substitution problem and the possible solution steps are highlighted in Figure 5.…”

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

“…A chemical process involves various units and auxiliaries to transform raw materials into products. Today, process design therefore includes the optimization of process settings and unit operations as well as heat recovery and utility systems [2] and the selection of molecules as auxiliaries such as solvents or working fluids [3][4][5][6].…”

“…However, process and solvent cannot be optimized independently and need to be integrated [3,5,6]. Choosing an optimal solvent is frequently key to the success of process design since only the optimal solvent enables maximum process performance.…”

“…Simplifying the process design scope can thus lead to suboptimal solvent selection for the final optimized overall process flowsheet [3,6]. Even more, the influence of a heat recovery system has been neglected in CAMPD [5].…”

Integrated metal–organic framework and pressure/vacuum swing adsorption process design: Descriptor optimization

“…Each level is represented by different models so that design variables at material and process levels can be simultaneously optimized. Such a strategy has been widely applied for integrated solvent and process design 19–23 . Its success lies in the foundation of the computer‐aided molecular design method, various molecular structure–property relationship models, structural feasibility rules, and so on.…”