A Property Based Approach for Simultaneous Process and Molecular Design

›› 2008, Vol. 16 ›› Issue (3): 424-434.

A Property Based Approach for Simultaneous Process and Molecular Design

Fadwa Tahra Eljack^1,2, Charles Conrad Solvason¹, Nishanth Chemmangattuvalappil¹, Mario Richard Eden¹

1. Department of Chemical Engineering, Auburn University, Auburn, AL 36849, USA;
2. Department of Chemical Engineering, Qatar University, Doha, Qatar

收稿日期:2007-09-21 修回日期:2008-04-29 出版日期:2008-06-28 发布日期:2008-06-28
通讯作者: Mario Richard Eden,E-mail:edenmar@auburn.edu
基金资助:
US NSF CAREER Program (CTS-0546925);in part through a travel grant (0647113)

A Property Based Approach for Simultaneous Process and Molecular Design

Fadwa Tahra Eljack^1,2, Charles Conrad Solvason¹, Nishanth Chemmangattuvalappil¹, Mario Richard Eden¹

1. Department of Chemical Engineering, Auburn University, Auburn, AL 36849, USA;
2. Department of Chemical Engineering, Qatar University, Doha, Qatar

Received:2007-09-21 Revised:2008-04-29 Online:2008-06-28 Published:2008-06-28
Supported by:
US NSF CAREER Program (CTS-0546925);in part through a travel grant (0647113)

摘要/Abstract

摘要： In this work,property clustering techniques and group contribution methods are combined to enable simultaneous consideration of process performance requirements and molecular property constraints.Using this methodology,the process design problem is solved to identify the property targets corresponding to the desired process performance.A significant advantage of the developed methodology is that for problems that can be satisfactorily described by only three properties,the process and molecular design problems can be simultaneously solved visually on a ternary diagram,irrespective of how many molecular fragments are included in the search space.On the ternary cluster diagram,the target properties are represented as individual points if given as discrete values or as a region if given as intervals.The structure and identity of candidate components is then identified by combining or"mixing"molecular fragments until the resulting properties match the targets.

关键词: property integration, group contribution, process and molecular design

Abstract: In this work,property clustering techniques and group contribution methods are combined to enable simultaneous consideration of process performance requirements and molecular property constraints.Using this methodology,the process design problem is solved to identify the property targets corresponding to the desired process performance.A significant advantage of the developed methodology is that for problems that can be satisfactorily described by only three properties,the process and molecular design problems can be simultaneously solved visually on a ternary diagram,irrespective of how many molecular fragments are included in the search space.On the ternary cluster diagram,the target properties are represented as individual points if given as discrete values or as a region if given as intervals.The structure and identity of candidate components is then identified by combining or"mixing"molecular fragments until the resulting properties match the targets.

Key words: property integration, group contribution, process and molecular design

Fadwa Tahra Eljack, Charles Conrad Solvason, Nishanth Chemmangattuvalappil, Mario Richard Eden. A Property Based Approach for Simultaneous Process and Molecular Design[J]. , 2008, 16(3): 424-434.

参考文献

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20 Eljack, F.T., Solvason, C.C., Eden, M.R., “An algebraic property clustering technique for molecular design”, Comput. Aid. Chem. Eng., 24, T2/326(2007).

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A Property Based Approach for Simultaneous Process and Molecular Design

A Property Based Approach for Simultaneous Process and Molecular Design

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