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Title: An Overview of Computer‐aided Molecular and Process Design
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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Award ID(s):
1943479
NSF-PAR ID:
10442532
Author(s) / Creator(s):
 ;  ;  
Publisher / Repository:
Wiley Blackwell (John Wiley & Sons)
Date Published:
Journal Name:
Chemie Ingenieur Technik
Volume:
95
Issue:
3
ISSN:
0009-286X
Page Range / eLocation ID:
p. 315-333
Format(s):
Medium: X
Sponsoring Org:
National Science Foundation
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