A simple model for reliable prediction of the specific heat release capacity of polymers as an important characteristic of their flammability

Keshavarz, Mohammad Hossein; Dashtizadeh, Ahmad; Motamedoshariati, Hadi; Soury, Hossein

doi:10.1007/s10973-016-5935-3

Cited by 17 publications

(9 citation statements)

References 23 publications

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“…Heat release capacity is an intrinsic property parameter to describe the heat release capacity of material combustion, which can be used to evaluate the flammability or thermal hazard parameter of different materials. However, from the definition of HRC in the literature [ 21 , 22 , 23 ], its formula results for HRC calculation are heavily dependent on the heating rate of MCC, which is not an intrinsic property of combustible materials. Therefore, the 20 W/g and 5% total released heat arrival definitions have been introduced.…”

Section: Analysis Of Test Resultsmentioning

confidence: 99%

Wood Dust Flammability Analysis by Microscale Combustion Calorimetry

Jiang

Majlingová

et al. 2021

Polymers

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To study the practicability of a micro combustion calorimeter to analyze the calorimetry kinetics of wood, a micro combustion calorimeter with 13 heating rates from 0.1 to 5.5 K/s was used to perform the analysis of 10 kinds of common hardwood and softwood samples. As a microscale combustion measurement method, MCC (microscale combustion calorimetry) can be used to judge the flammability of materials. However, there are two methods for measuring MCC: Method A and Method B. However, there is no uniform standard for the application of combustible MCC methods. In this study, the two MCC standard measurement Methods A and B were employed to check their practicability. With Method A, the maximum specific heat release rate, heat release temperature, and specific heat release of the samples were obtained at different heating rates, while for Method B, the maximum specific combustion rate, combustion temperature and net calorific values of the samples were obtained at different heating rates. The ignition capacity and heat release capacity were then derived and evaluated for all the common hardwood and softwood samples. The results obtained by the two methods have significant differences in the shape of the specific heat release rate curves and the amplitude of the characteristic parameters, which lead to the differences of the derived parameters. A comparison of the specific heat release and the net calorific heat of combustion with the gross caloric values and heating values obtained by bomb calorimetry was also made. The results show that Method B has the potentiality to evaluate the amount of combustion heat release of materials.

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Section: Analysis Of Test Resultsmentioning

confidence: 99%

Wood Dust Flammability Analysis by Microscale Combustion Calorimetry

Jiang

Majlingová

et al. 2021

Polymers

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“…Therefore, estimation of fire safety and fire‐retardant properties of polymers is the primary concern of a large group of researchers. Flame retardant property of polymers or polymeric materials can be estimated from several parameters such as heat release capacity (HRC), total heat release (THR), percentage char formation (%Char), oxygen limiting index (LOI) and specific heat release rate (HRR) [6] . The heat release capacity and total heat release are the key parameters for assessment of the fire retardant characteristics of polymeric materials [7] .…”

Section: Introductionmentioning

confidence: 99%

“…Flame retardant property of polymers or polymeric materials can be estimated from several parameters such as heat release capacity (HRC), total heat release (THR), percentage char formation (%Char), oxygen limiting index (LOI) and specific heat release rate (HRR). [6] The heat release capacity and total heat release are the key parameters for assessment of the fire retardant characteristics of polymeric materials. [7] Char formation is also considered as a vital parameter because the carbonaceous char formed during degradation on the surface of polymeric compounds can act a protective shield over the polymer, which avoid subsequent burning of polymeric compounds.…”

Section: Introductionmentioning

confidence: 99%

“…They reported the QSPR models using different equation lengths employing using the monomer and trimer repeating units for descriptor estimation; they employed three-dimensional descriptors such as AlogP98, molecular refractivity, dipole moment, aromatic composition and LUMOÀ HOMO energy descriptors for QSPR modeling. Keshavarz et al [6] also proposed a model for prediction of the HRC values of polymers using a dataset of 111 polymers. They employed the repeat units, which are composed of chemical groups/moieties such as methyl, phenyl, carbonyl, ether, amide and ester.…”

Section: Introductionmentioning

confidence: 99%

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Chemometric Modelling of Heat Release Capacity, Total Heat Release and Char Formation of Polymers to Assess Their Flammability Characteristics

Khan

Roy

2020

Molecular Informatics

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The quantitative structure‐property relationship (QSPR) approach has widely been used to predict several physicochemical properties of materials employing the information obtained from their chemical structures (numerical descriptors). In the present work, we have generated three individual QSPR models for three different endpoints for a large number of polymers in order to determine their fire retardant property such as heat release capacity, total heat release, and %Char, using the only two‐dimensional descriptors with definite physicochemical meaning. Relevant subsets of descriptors were selected employing a genetic algorithm approach; subsequently, the selected descriptors were utilised for the identification of the best combination of the variables for the model generation, while the final models were developed employing the partial least squares (PLS) regression algorithm. The generated models were rigorously validated using various internationally accepted internal and external validation metrics. All the models showed promising statistical quality in terms of determination coefficient R2 (0.802, 0.842 and 0.826), cross‐validated leave‐one‐out Q2 (0.759, 0.810 and 0.752) and predictive R2pred or Q2ext (0.810, 0.900 and 0.847) for HRC (nTraining=62, nTest=28), THR (nTraining=64, nTest=21) and %char (nTraining=49, nTest=21) datasets, respectively. All the certified models were used for prediction of flammability characteristics of 37 external set compounds, and further, the quality of prediction was determined by using the PRI software tool. The final models of HRC, THR and %Char formation of polymers may be useful to predict the flammability characteristics of polymers quickly before their synthesis and used as a better alternative approach to the experimental testing of flammability of polymers.

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“…opr_nrot and b_rotN, but their results are comparable with the experimental determination of char yield by TGA. A reliable model was introduced to predict the value η C of different polymers based on molecular moieties without using complex molecular descriptors in their repeat units . The purpose of this work is to introduce the simplest model for the reliable prediction of the char yield of different polymers with their repeat units containing different chemical groups/moieties that may contain chemical groups/moieties such as methyl, phenyl, carbonyl, ether, amide, and ester.…”

Section: Introductionmentioning

confidence: 99%

A Simple Method for the Reliable Prediction of Char Yield of Polymers

Atabaki

Keshavarz

Bastam

2017

Zeitschrift anorg allge chemie

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Two simple models are introduced to predict the char yield of different polymers. The first model is based on the basis of the number of some atoms in the repeat units that may contain chemical groups/moieties such as methyl, phenyl, carbonyl, ether, amide, and ester. The second model uses some molecular fragments beside elemental composition to derive more reliable correlation. In contrast to available Quantitative Structure -Property Relationships (QSPR) methodology, there is no need to use complex molecular descriptors, 1049 computer codes and expert users. Two models were constructed on the basis of the measured char yield of 111 polymers and compared with the predicted results of group additivity method. The root mean square (RMS) deviations of the first and second models are 12.6 and 7.2, which are lower than those predicted by two group additivity methods, i.e. 16.3. The new models were tested for 11 new synthesized polymers, where the RMS values are lower than those obtained by group additivity method.

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A simple model for reliable prediction of the specific heat release capacity of polymers as an important characteristic of their flammability

Cited by 17 publications

References 23 publications

Wood Dust Flammability Analysis by Microscale Combustion Calorimetry

Wood Dust Flammability Analysis by Microscale Combustion Calorimetry

Chemometric Modelling of Heat Release Capacity, Total Heat Release and Char Formation of Polymers to Assess Their Flammability Characteristics

A Simple Method for the Reliable Prediction of Char Yield of Polymers

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