Polymer property modeling using grid technology for design of structured products

Kavitha Chelakara Satyanarayana; Rafiqul Gani; Jens Abildskov

doi:10.1016/j.fluid.2007.07.058

Polymer property modeling using grid technology for design of structured products

Kavitha Chelakara Satyanarayana, Rafiqul Gani, Jens Abildskov

Department of Chemical and Biochemical Engineering

Research output: Contribution to journal › Conference article › Research › peer-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 language	English
Journal	Fluid Phase Equilibria
Volume	261
Issue number	1-2
Pages (from-to)	58-63
ISSN	0378-3812
DOIs	https://doi.org/10.1016/j.fluid.2007.07.058
Publication status	Published - 2007
Event	International Conference on Propeties and Phase Equilibria for Product and Process Design - Crete, GREECE Duration: 1 Jan 2007 → … Conference number: 11th

Conference

Conference	International Conference on Propeties and Phase Equilibria for Product and Process Design
Number	11th
City	Crete, GREECE
Period	01/01/2007 → …

Keywords

Group contributions
Polymers
Connectivity indices
Grid

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10.1016/j.fluid.2007.07.058

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title = "Polymer property modeling using grid technology for design of structured products",

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.",

keywords = "Group contributions, Polymers, Connectivity indices, Grid",

author = "{Chelakara Satyanarayana}, Kavitha and Rafiqul Gani and Jens Abildskov",

year = "2007",

doi = "10.1016/j.fluid.2007.07.058",

language = "English",

volume = "261",

pages = "58--63",

journal = "Fluid Phase Equilibria",

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AU - Chelakara Satyanarayana, Kavitha

AU - Gani, Rafiqul

AU - Abildskov, Jens

N1 - Conference code: 11th

PY - 2007

Y1 - 2007

N2 - 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.

AB - 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.

KW - Group contributions

KW - Polymers

KW - Connectivity indices

KW - Grid

U2 - 10.1016/j.fluid.2007.07.058

DO - 10.1016/j.fluid.2007.07.058

M3 - Conference article

SN - 0378-3812

VL - 261

SP - 58

EP - 63

JO - Fluid Phase Equilibria

JF - Fluid Phase Equilibria

IS - 1-2

T2 - International Conference on Propeties and Phase Equilibria for Product and Process Design

Y2 - 1 January 2007

ER -

Polymer property modeling using grid technology for design of structured products

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Keywords

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