Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing
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Computational design of heterogeneous catalysts and gas separation materials for advanced chemical processing Huaiwei Shi1, Teng Zhou (✉)1,2 1 Process Systems Engineering, Otto-von-Guericke University Magdeburg, D-39106 Magdeburg, Germany 2 Process Systems Engineering, Max Planck Institute for Dynamics of Complex Technical Systems, D-39106 Magdeburg, Germany
© The Author(s) 2020. This article is published with open access at link.springer.com and journal.hep.com.cn 2020
Abstract Functional materials are widely used in chemical industry in order to reduce the process cost while simultaneously increase the product quality. Considering their significant effects, systematic methods for the optimal selection and design of materials are essential. The conventional synthesis-and-test method for materials development is inefficient and costly. Additionally, the performance of the resulting materials is usually limited by the designer’s expertise. During the past few decades, computational methods have been significantly developed and they now become a very important tool for the optimal design of functional materials for various chemical processes. This article selectively focuses on two important process functional materials, namely heterogeneous catalyst and gas separation agent. Theoretical methods and representative works for computational screening and design of these materials are reviewed. Keywords heterogeneous catalyst, gas separation, solvent, porous adsorbent, material screening and design
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Introduction
molecules or materials used in a chemical process, for example, catalysts, solvents, and adsorbents. Considering the significant impacts of these functional materials, they must be carefully selected in order to reduce the process cost while simultaneously increasing the product quality. On the other hand, one should note that there are always strong interactions between the selection of materials and the operation of processes. It is due to this reason that all levels involved in a process system should be considered simultaneously, which makes the integrated materials and process design very essential. The traditional material exploration approach first hypothesizes a material, experimentally synthesize and evaluate it. If the material does not meet the desired properties or performance criteria, then modify the structure and re-perform the experiments. This generateand-test method is very time-consuming and costly. Moreover, the performance of the finally identified material is limited by the designer’s expertise and knowledge. With the exponential growth of computer power as well as the constantly improving theoretical and modeling approaches, it is now possible to apply computational methods to design materials for specific applications. Considering that catalysts and separation agents are two
A chemical process can be typically decomposed into multiple scales (or levels) where different physical and/or chemical phenomena take place. As illustrated in Fig. 1, molecules or materials are first ag
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