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

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].