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AuthorEljack, F.
Available date2021-06-20T06:11:00Z
Publication Date2016
Publication NameComputer Aided Chemical Engineering
ResourceScopus
ISSN15707946
URIhttp://dx.doi.org/10.1016/B978-0-444-63683-6.00005-8
URIhttp://hdl.handle.net/10576/20722
AbstractIn this work, systematic property clustering methods for molecular design are described. Group contribution first-order estimation methods are coupled with property clustering methods to define the targets of the property search space and to predict the properties of the synthesized formulations. In the visual property clustering approach, the property constraints on the molecular synthesis problem are transformed into a feasibility region on a ternary property clustering diagram. Molecular building blocks are represented as points on the diagram, and the synthesis of candidate formulations is achieved by adding molecular fragments using linear mixing rules. Candidate formulations must satisfy necessary and sufficient conditions. The visual clustering methods are limited to problems that can be defined by three properties. For all other cases, the algebraic molecular clustering approach is capable of lowering the complexity of the molecular design problem. Proof-of-concept examples are used to demonstrate the tools.
Languageen
PublisherElsevier B.V.
SubjectComputer-aided molecular design (CAMD)
Group contribution methods (GCMs)
Molecular synthesis
Property clustering
TitleMolecular Property Clustering Techniques
TypeBook chapter
Pagination125-149
Volume Number39
dc.accessType Abstract Only


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