The objective of this paper is to introduce the new concept of property integration. It is based on tracking and integrating properties throughout the process. This is made possible by exploiting the unique features at the interface of process and molecular design. Recently developed clustering concepts are employed to identify optimal properties without commitment to specific species. Subsequently, group contribution methods and molecular design techniques are employed to solve the reverse property prediction problem to design molecules possessing the optimal properties.
|Publication status||Published - 2002|
|Event||12th European Symposium on Computer Aided Process Engineering: 35th European symposium of the Working Party on Computer Aided Process Engineering - The Hague, Netherlands|
Duration: 26 May 2002 → 29 May 2002
Conference number: 12, 35
|Conference||12th European Symposium on Computer Aided Process Engineering|
|Period||26/05/2002 → 29/05/2002|