Highly accurate prediction of flammability limits of chemical compounds using novel integrated hybrid models.

Mohanad El-Harbawi,Ouahid Ben Ghanem,Brahim Belhaouari Samir,Lahssen El Blidi,Natalia Sizochenko

doi:10.1371/journal.pone.0224807

Mohanad El-Harbawi, Ouahid Ben Ghanem + Show 3 more

Open Access

https://doi.org/10.1371/journal.pone.0224807

Copy DOI

Abstract

Two novel and highly accurate hybrid models were developed for the prediction of the flammability limits (lower flammability limit (LFL) and upper flammability limit (UFL)) of pure compounds using a quantitative structure–property relationship approach. The two models were developed using a dataset obtained from the DIPPR Project 801 database, which comprises 1057 and 515 literature data for the LFL and UFL, respectively. Multiple linear regression (MLR), logarithmic, and polynomial models were used to develop the models according to an algorithm and code written using the MATLAB software. The results indicated that the proposed models were capable of predicting LFL and UFL values with accuracies that were among the best (i.e. most optimised) reported in the literature (LFL: R2 = 99.72%, with an average absolute relative deviation (AARD) of 0.8%; UFL: R2 = 99.64%, with an AARD of 1.41%). These hybrid models are unique in that they were developed using a modified mathematical technique combined three conventional methods. These models afford good practicability and can be used as cost-effective alternatives to experimental measurements of LFL and UFL values for a wide range of pure compounds.

Highlights

Flammability can be broadly defined as the ease with which a material can be burned or ignited under specific conditions
The parameters-of-concern frequently used to characterise the flammability of chemical substances include the flash point, autoignition temperature, limiting oxygen concentration, lower flammability limit (LFL), and upper flammability limit (UFL) [1]
UFL values for 515 pure compounds were selected from the DIPPR Project 801 database and used as the main UFL dataset (S1 and S2 Tables of the Electronic Supplementary Material)

Summary

Introduction

Flammability can be broadly defined as the ease with which a material can be burned or ignited under specific conditions. The parameters-of-concern frequently used to characterise the flammability of chemical substances include the flash point, autoignition temperature, limiting oxygen concentration, lower flammability limit (LFL), and upper flammability limit (UFL) [1]. According to the American Society for Testing and Materials (ASTM), the LFL and UFL are defined as the lowest and highest concentrations (percentage) of the fuel (gas or vapor) in air capable of propagating a flame [2]. Most hydrocarbons are extremely volatile under relatively normal operating conditions [8,9,10]; their flammability limits can be used to establish.

Methods

Results

Conclusion