Simultaneous process and molecular design—A property based approach

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, regardless 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. © 2007 American Institute of Chemical Engineers AIChE J, 2007