A Property Based Approach for Simultaneous Process and Molecular Design

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A Property Based Approach for Simultaneous Process and Molecular Design

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dc.contributor.author Eljack, F.T.
dc.contributor.author Solvason, Charles Conrad
dc.contributor.author Chemmangattuvalappil, Nishanth
dc.contributor.author Eden, Mario R.
dc.date.accessioned 2009-12-31T05:58:33Z
dc.date.available 2009-12-31T05:58:33Z
dc.date.issued 2009-04-24
dc.identifier.citation Volume 16, Issue 3, June 2008, Pages 424-434 en_US
dc.identifier.uri http://dx.doi.org/10.1016/S1004-9541(08)60100-7
dc.identifier.uri http://hdl.handle.net/10576/10587
dc.description.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
dc.language.iso en en_US
dc.subject property integration en_US
dc.subject group contribution en_US
dc.subject process and molecular design en_US
dc.title A Property Based Approach for Simultaneous Process and Molecular Design en_US
dc.type Article en_US

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