Property Integration - A New Approach for Simultaneous Solution of Process and Molecular Design Problems

Mario Richard Eden (Author), Sten Bay Jørgensen (Author), Rafiqul Gani (Author), Mahmoud M El-Halwagi (Author)

Research output: Non-textual formSound/Visual production (digital)Research

Abstract

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.
Original languageEnglish
Publication date2002
Size0
DOIs
Publication statusPublished - 2002
Event12th 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 200229 May 2002
Conference number: 12, 35

Conference

Conference12th European Symposium on Computer Aided Process Engineering
Number12, 35
CountryNetherlands
CityThe Hague
Period26/05/200229/05/2002

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