A mathematical method for predicting flammability limits of gas mixtures

Lulu Zhou, Beibei Wang, Juncheng Jiang, Genserik Reniers, Longfei Liu

Research output: Contribution to journalArticleScientificpeer-review

2 Citations (Scopus)

Abstract

The relationship between flammability limits (FL) of gas mixtures and their molecular structures was studied in this research based on the quantitative structure-property relationship (QSPR) method. The genetic algorithm (GA) was used to select an optimal subset of descriptors which show a significant contribution to the properties. The external validation, which checking the stability and predictive capability of the obtained models, was focus of this study. Three different external validations were employed to build the models. Moreover, the applicability domain for the models was also defined. The selected descriptors and obtained models were then extended to predict the FL values of existing or new mixtures based only on mixtures composition and their molecular structures.

Original languageEnglish
Pages (from-to)280-287
Number of pages8
JournalProcess Safety and Environmental Protection
Volume136
DOIs
Publication statusPublished - 2020

Keywords

  • Flammability limit
  • Gas mixtures
  • Quantitative structure–property relationship

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