A systematic method for integrating product attributes within molecular synthesis

The complete and efficient solution to the enumeration of candidate compounds and mixtures that meet specified consumer attributes is often a difficult mathematical programming problem. Most approaches to this problem involve the solution of a mixed integer non-linear program (MINLP) which may achie...

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Bibliographic Details
Published in:Computers & chemical engineering Vol. 33; no. 5; pp. 977 - 991
Main Authors: Solvason, Charles C., Chemmangattuvalappil, Nishanth G., Eden, Mario R.
Format: Journal Article
Language:English
Published: Elsevier Ltd 21.05.2009
Subjects:
Mixture design
Property clusters
Refrigerant design
Reverse problem formulation
Property clusters
Mixture design
Refrigerant design
Reverse problem formulation
ISSN:0098-1354, 1873-4375
Online Access:Get full text
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Summary:The complete and efficient solution to the enumeration of candidate compounds and mixtures that meet specified consumer attributes is often a difficult mathematical programming problem. Most approaches to this problem involve the solution of a mixed integer non-linear program (MINLP) which may achieve only local optima solutions. In this paper a proof-of-concept study is presented to show that empirical models can be used in a reverse problem formulation to ensure a complete set of candidate compounds and mixtures are found subject to the predictive power of the model. The method utilizes a transformation of consumer attributes to properties described by the group contribution method and solves the reverse problem formulation using the property clustering technique. A case study in refrigerant design is used to highlight the method.
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ISSN:0098-1354
1873-4375
DOI:10.1016/j.compchemeng.2008.11.001