A Property Based Approach for Simultaneous Process and Molecular Design

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Author Eljack, F.T. en_US
Author Solvason, Charles Conrad en_US
Author Chemmangattuvalappil, Nishanth en_US
Author Eden, Mario R. en_US
Available date 2009-12-31T05:58:33Z en_US
Publication Date 2009-04-24 en_US
Citation Fadwa 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 en_US
URI http://dx.doi.org/10.1016/S1004-9541(08)60100-7 en_US
URI http://hdl.handle.net/10576/10587 en_US
Abstract 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. en_US
Language en en_US
Publisher Elsevier B.V. en
Subject property integration en_US
Subject group contribution en_US
Subject process and molecular design en_US
Title A Property Based Approach for Simultaneous Process and Molecular Design en_US
Type Article en_US

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