Polymer property modeling using grid technology for design of structured products

Kavitha Chelakara Satyanarayana, Rafiqul Gani, Jens Abildskov

Research output: Contribution to journalConference articleResearchpeer-review

Abstract

Property prediction for a given polymer structure using group contribution models require that the structure can be fully represented by groups with well-defined contributions for that particular property. Frequently this cannot be accomplished. To overcome this limitation a group contribution(+) approach is developed here, for polymers. With this approach the missing groups are created and their contributions are predicted using zero- and first-order connectivity indices. To minimize the time spent on computational aspects of model development, grid technology is used in this work. Property prediction methods for linear polymers are presented for the amorphous and crystalline volumes, glass transition temperature, solubility parameter and refractive index. (c) 2007 Published by Elsevier B.V.
Original languageEnglish
JournalFluid Phase Equilibria
Volume261
Issue number1-2
Pages (from-to)58-63
ISSN0378-3812
DOIs
Publication statusPublished - 2007
EventInternational Conference on Propeties and Phase Equilibria for Product and Process Design - Crete, GREECE
Duration: 1 Jan 2007 → …
Conference number: 11th

Conference

ConferenceInternational Conference on Propeties and Phase Equilibria for Product and Process Design
Number11th
CityCrete, GREECE
Period01/01/2007 → …

Keywords

  • Group contributions
  • Polymers
  • Connectivity indices
  • Grid

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