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.
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2022-03-25（万方平台首次上网日期，不代表论文的发表时间）
共4页
137-140
