Computer-aided polymer design using group contribution plus property models

Kavitha Chelakara Satyanarayana, Jens Abildskov, Rafiqul Gani

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

The preliminary step for polymer product design is to identify the basic repeat unit structure of the polymer that matches the target properties. Computer-aided molecular design (CAMD) approaches can be applied for generating the polymer repeat unit structures that match the required constraints. Polymer repeat unit property prediction models are required to calculate the properties of the generated repeat units. A systematic framework incorporating recently developed group contribution plus (GC(+)) models and an extended CAMD technique to include design of polymer repeat units is highlighted in this paper. The advantage of a GC(+) model in CAMD applications is that a very large number of polymer structures can be considered even though some of the group parameters may not be available. A number of case studies involving different polymer design problems have been solved through the developed framework. The paper highlights three such case studies.
Original languageEnglish
JournalComputers & Chemical Engineering
Volume33
Issue number5
Pages (from-to)1004-1013
ISSN0098-1354
DOIs
Publication statusPublished - 2009

Keywords

  • Polymer property
  • Group contributions plus
  • CAMD
  • Property model

Cite this

Satyanarayana, Kavitha Chelakara ; Abildskov, Jens ; Gani, Rafiqul. / Computer-aided polymer design using group contribution plus property models. In: Computers & Chemical Engineering. 2009 ; Vol. 33, No. 5. pp. 1004-1013.
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Computer-aided polymer design using group contribution plus property models. / Satyanarayana, Kavitha Chelakara; Abildskov, Jens; Gani, Rafiqul.

In: Computers & Chemical Engineering, Vol. 33, No. 5, 2009, p. 1004-1013.

Research output: Contribution to journalJournal articleResearchpeer-review

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AU - Abildskov, Jens

AU - Gani, Rafiqul

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N2 - The preliminary step for polymer product design is to identify the basic repeat unit structure of the polymer that matches the target properties. Computer-aided molecular design (CAMD) approaches can be applied for generating the polymer repeat unit structures that match the required constraints. Polymer repeat unit property prediction models are required to calculate the properties of the generated repeat units. A systematic framework incorporating recently developed group contribution plus (GC(+)) models and an extended CAMD technique to include design of polymer repeat units is highlighted in this paper. The advantage of a GC(+) model in CAMD applications is that a very large number of polymer structures can be considered even though some of the group parameters may not be available. A number of case studies involving different polymer design problems have been solved through the developed framework. The paper highlights three such case studies.

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KW - Polymer property

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KW - CAMD

KW - Property model

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