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.