Multiscale process systems engineering—analysis and design of chemical and energy systems from molecular design up to process optimization
作者机构：Process Systems EngineeringMax Planck Institute for Dynamics of Complex Technical SystemsD-39106 MagdeburgGermany Process Systems EngineeringOtto-von-Guericke University MagdeburgD-39106 MagdeburgGermany
出 版 物：《Frontiers of Chemical Science and Engineering》 (化学科学与工程前沿（英文版）)
年 卷 期：2022年第16卷第2期
页 码：137-140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 ***,quantum chemical(QC)computation,molecular simulation,and equations of state are used to provide such ***,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].
主 题 词：process chemical optimization
学科分类：081704[081704] 08[工学] 0817[工学-轻工类] 081701[081701]
核心收录：
D O I：10.1007/s11705-021-2135-x
馆 藏 号：203106886...
