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  4. Thermal Stability Predictions for Inherently Safe Process Design Using Molecular-Based Modelling Approaches
 
conference paper

Thermal Stability Predictions for Inherently Safe Process Design Using Molecular-Based Modelling Approaches

Baati, Nadia  
•
Nanchen, Annik  
•
Stoessel, Francis  
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2016
Chemical Engineering Transactions
15th International Symposium on Loss Prevention and Safety Promotion

For efficient inherently safe design, awareness of all available options at the appropriate decision-making moment is key. Simulations offer both timely availability and large screening possibilities. Therefore computer-aided product design gained in popularity during the recent years and models of various physico-chemical properties were developed. Yet, predictions of safety related data are still limited. Hence, thermal stability derived from Differential Scanning Calorimetry (DSC) is analysed and simulated with two molecular-based modelling approaches: Group Contribution Method (GCM) and Quantitative Structure-Property Relationships (QSPR). Predictive models are developed and evaluated over fitting and predictive abilities for five properties extracted from the DSC curves.

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Type
conference paper
DOI
10.3303/CET1648087
Web of Science ID

WOS:000383876200087

Author(s)
Baati, Nadia  
Nanchen, Annik  
Stoessel, Francis  
Meyer, Thierry  
Date Issued

2016

Publisher

Aidic Servizi Srl

Publisher place

Milano

Published in
Chemical Engineering Transactions
ISBN of the book

978-88-95608-39-6

Total of pages

6

Volume

48

Start page

517

End page

522

Subjects

Thermal

•

Stability

•

Safe

•

Molecular-based

Editorial or Peer reviewed

REVIEWED

Written at

EPFL

EPFL units
GSCP  
SCC  
Event nameEvent placeEvent date
15th International Symposium on Loss Prevention and Safety Promotion

Freiburg, GERMANY

JUN 05-08, 2016

Available on Infoscience
June 23, 2016
Use this identifier to reference this record
https://infoscience.epfl.ch/handle/20.500.14299/126813
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