Simultaneous Process and Molecular Design through Property Clustering Techniques: A Visualization Tool

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• 作者：Vasiliki Kazantzi ; Xiaoyun Qin ; Mahmoud El-Halwagi ; Fadwa Eljack ; Mario Eden
• 刊名：Industrial & Engineering Chemistry Research
• 出版年：2007
• 出版时间：May 9, 2007
• 年：2007
• 卷：46
• 期：10
• 页码：3400 - 3409
• 全文大小：199K
• 年卷期：v.46,no.10(May 9, 2007)
• ISSN：1520-5045

文摘

This paper presents a new graphical approach for simultaneous process and molecular design (SPMD), inwhich elements from both areas can be considered at the same time and illustrative rules for designing thehybrid system can be derived. Traditionally, process design and molecular synthesis problems have beenaddressed separately, leading to sub-optimal results and a severe limitation of the degrees of freedom for theprocess design and for the molecule selection. In this work, a new, process-centered molecular design approachfor material substitution through property-based integration and group contribution methods (GCMs) isintroduced. The proposed methodology provides a consistent set of property-based visualization tools thatare applicable for the process- and molecular-design tasks. These tools use the clustering concept to map theproblem from the nonconserved property domain into the component-less cluster domain. In this regard, acommon property-based domain is used to relate the two problems and a new reverse-problem formulationis developed to determine property constraints for the molecular design problem. Next, process characteristicsand process integration opportunities were considered based on the cluster diagram of the required properties.GCMs are also used to estimate and represent the properties of pure organic compounds, based on theirstructural groups. This leads to transforming the process considerations to molecular design alternatives. Inparticular, the cluster diagram determines feasibility regions of candidate fresh material utilities (molecules)with target properties obtained by constraints characterizing the process. New candidate molecules are chosenby first being "screened and tested" and then by being "generated and tested", using the GCM molecular(functional) groups, to yield the maximum reuse of the process resources while satisfying all process constraints.Finally, a case study is investigated to illustrate the novelty and validity of the described approach.