Multiscale process systems engineering—analysis and design of chemical and energy systems from molecular design up to process optimization

查看全文 作　　者：Teng [1,2]Zhou;Kai [1,2]Sundmacher

机构地区：[1]Process Systems Engineering,Max Planck Institute for Dynamics of Complex Technical Systems,D-39106 Magdeburg,Germany;[2]Process Systems Engineering,Otto-von-Guericke University Magdeburg,D-39106 Magdeburg,Germany

出　　处：《Frontiers of Chemical Science and Engineering》索引2022年第16卷第2期,共4页

摘　　要：As indicated by Grossmann and Westerberg[1],a process system can be generally decomposed into hierarchical levels or scales at which different physical and/or chemical phenomena take place(see Fig.1).The first step of multiscale process modeling is to connect the molecular level with the phase level,where the main task is to model and predict the properties of fluid mixtures based on the atomic-or molecular-level information.Typically,quantum chemical(QC)computation,molecular simulation,and equations of state are used to provide such predictions.Recently,due to the ever-increasing number of available data and fast development of cheminformatics and machine learning tools,data-driven descriptor models have been developed and widely used for property predictions[2]. 关键词：PROCESS CHEMICAL OPTIMIZATION

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Multiscale process systems engineering—analysis and design of chemical and energy systems from molecular design up to process optimization

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