A Property Based Approach for Simultaneous Process and Molecular Design

作     者：Fadwa Tahra Eljack Charles Conrad Solvason Nishanth Chemmangattuvalappil Mario Richard Eden 

作者机构：Department of Chemical Engineering Auburn University Auburn AL 36849 USA Department of Chemical Engineering Qatar University Doha Qatar 

出 版 物：《Chinese Journal of Chemical Engineering》 (中国化学工程学报（英文版）)

年 卷 期：2008年第16卷第3期

页      面：424-434页

核心收录：

学科分类：07[理学] 0703[理学-化学] 

基　　金：the US NSF CAREER Program (CTS-0546925) in part through a travel grant (0647113) 

主　　题：property integration group contribution process and molecular design 

摘      要：In this work, property clustering techniques and group contribution methods are combined to enable simultaneous consideration of process performance requirements and molecular property constraints. Using this methodology, the process design problem is solved to identify the property targets corresponding to the desired process performance. A significant advantage of the developed methodology is that for problems that can be satisfactorily described by only three properties, the process and molecular design problems can be simultaneously solved visually on a ternary diagram, irrespective of how many molecular fragments are included in the search space. On the ternary cluster diagram, the target properties are represented as individual points if given as discrete values or as a region if given as intervals. The structure and identity of candidate components is then identified by combining or ＂mixing＂ molecular fragments until the resulting properties match the targets.