An Overview of Computer-aided Molecular and Process Design |
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Authors: | Ashfaq Iftakher Mohammed Sadaf Monjur Dr. M. M. Faruque Hasan |
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Affiliation: | Texas A&M University, Artie McFerrin Department of Chemical Engineering, 100 Spence St., TX 77843-3122 College Station, USA |
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Abstract: | Identifying sustainable chemical processes often depends on the choice of enabling materials that directly influence the overall performance. Matching property targets while incorporating adequate process knowledge is essential for optimal material selection. Multi-scale decisions need to be taken simultaneously to determine the optimal process configurations, operating conditions, and material structures. Integrating molecular to process scale decisions within an equation-oriented optimization framework leads to large-scale mixed-integer nonlinear programs (MINLP). Over the years, several solution approaches have been suggested to tackle this issue. Here, the current state-of-the-art in the field of computer-aided molecular and process design (CAMPD) is discussed and key challenges and open questions are highlighted that may stimulate future research. |
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