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Published on: June 1, 2016
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Group-contribution based property estimation and uncertainty analysis for flammability-related properties
Jérôme Frutiger1, Camille Marcarie1, Jens Abildskov1
1The CAPEC-PROCESS Research Center, Department of Chemical and Biochemical Engineering, Technical University of Denmark (DTU), Building 229, DK-2800 Lyngby, Denmark.
Journal of Hazardous Materials
|July 26, 2016
Summary
New group contribution models accurately predict flammability properties like Lower Flammability Limits (LFL) and Upper Flammability Limits (UFL), providing crucial uncertainty information for safety assessments.
Area of Science:
- Chemical Engineering
- Computational Chemistry
- Safety Engineering
Background:
- Accurate prediction of flammability properties is essential for chemical safety.
- Existing models often lack sufficient accuracy and uncertainty quantification.
Purpose of the Study:
- Develop new group contribution (GC) models for predicting Lower and Upper Flammability Limits (LFL and UFL), Flash Point (FP), and Auto Ignition Temperature (AIT).
- Incorporate uncertainty information (95%-confidence intervals) into property predictions.
- Investigate the temperature dependence of LFL.
Main Methods:
- Application of the Marrero/Gani (MG) method for group contribution modeling.
- Utilized robust regression and outlier treatment for accurate parameter estimation.
- Employed linear error propagation using covariance matrices for uncertainty analysis.
Main Results:
- Developed GC models demonstrate high accuracy with low average relative errors (e.g., 2.0% for FP, 6.4% for AIT).
- Models provide 95%-confidence intervals for predicted flammability properties.
- Established a model to estimate the temperature-dependent proportionality constant (K(LFL)) for LFL.
Conclusions:
- The new MG GC models offer improved accuracy and simplicity for predicting flammability properties.
- Uncertainty quantification enhances the reliability of predictions for risk assessment.
- These models support qualitative and quantitative safety-related risk assessments in chemical industries.
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