SCI和EI收录∣中国化工学会会刊

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

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A Property Based Approach for Simultaneous Process and Molecular Design

Fadwa Tahra Eljack1,2, Charles Conrad Solvason1, Nishanth Chemmangattuvalappil1, Mario Richard Eden1   

  1. 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 Eljack1,2, Charles Conrad Solvason1, Nishanth Chemmangattuvalappil1, Mario Richard Eden1   

  1. 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: 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