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AuthorEljack, F.T.
AuthorSolvason, Charles Conrad
AuthorChemmangattuvalappil, Nishanth
AuthorEden, Mario R.
Available date2009-12-31T05:58:33Z
Publication Date2009-04-24
Publication NameChinese Journal of Chemical Engineering
CitationFadwa Tahra Eljack, Charles Conrad Solvason, Nishanth Chemmangattuvalappil, Mario Richard Eden, A Property Based Approach for Simultaneous Process and Molecular Design*, Chinese Journal of Chemical Engineering, Volume 16, Issue 3, June 2008, Pages 424-434
AbstractIn 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.
PublisherElsevier B.V.
Subjectproperty integration
Subjectgroup contribution
Subjectprocess and molecular design
TitleA Property Based Approach for Simultaneous Process and Molecular Design

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