Kinetic study of non-isothermal degradation of PA6 composites containing flame retardant additives

 

Sweety Monga, J. B. Dahiya*

Department of Chemistry, Guru Jambheshwar University of Science & Technology,

Hisar-125001, Haryana, India

*Corresponding Author E-mail: jbdic@yahoo.com

 

ABSTRACT:

The kinetics of thermal degradation of PA6 composites containing intumescent flame retardant and inorganic additive was studied by using various model-free methods such as Flynn-Wall-Ozawa, Kissinger, Coats-Redfern Modified and model-based Coats-Redfern method at three heating rates 5, 10 and 20 oC/min under nitrogen atmosphere. Model-free methods suggested the simple reaction mechanism for pure PA6 and complex multistep mechanism for flame retarded PA6 composites. The activation energy values obtained from three model-free methods were comparable to each other. Model-based Coats-Redfern method suggested the random nucleation and growth mechanism for both PA6 and PA6/AP760 samples but the degradation mechanism is changed to phase boundary controlled mechanism on further addition of inorganic additives. The change of activation energy values indicated that inorganic additives acted as catalyst during major degradation stage but at later stage of charring they acted as strong barriers to prevent escaping of volatile materials.

 

KEYWORDS: Polyamide 6, Degradation mechanism, Flame retardants, Coats-Redfern method.

 

 


INTRODUCTION:

Polyamide 6 (PA6) is widely used polymer and meets great demand in electrical and engineering applications where resistance to degradation and fire is essential1. But PA6 is easily ignitable and sustains flaming combustion upon ignition. In recent years, the intumescent flame-retardants (FRs) have been explored extensively in PA6 due to their halogen-free, low smoke and low toxicity during combustion2-5.

 

 

The studies has revealed that the thermal stability is not the sole criterion for flame-retardancy but it also depends on decomposition rate, char forming rate and the amount of char formed. Thus, for applications in fire safety materials, it is very important to investigate thermal decomposition behaviour and kinetics of the material as it influences the flame retardancy to a considerable extent. The kinetic parameters obtained from thermogravimetric (TG) data are very helpful to postulate thermal degradation mechanism of polymeric materials6 and to identify the changes observed after addition of flame retardant additives. The kinetic information from TG data can be obtained by various model-based and model-free methods. Model-based methods involve the fitting of different function models to TG data to obtain the best statistical fit model, which is further used to calculate the kinetic parameters. The model-free methods or isoconversional methods involve numerous TG curves for performing the analysis without considering any assumptions about the reaction function model and order. There are many publications7-9 involved in the study of the thermal degradation kinetics to develop the flame-retarded polymeric materials. Dabrowski et al1 have studied thermal degradation of polyamide 6/clay nanocomposite by kinetic analysis and reported that the enhanced thermal stability of the polyamide/clay nanocomposite is associated with an increase in the activation energy of the degradation coupled with the barrier effect of clay layers. 

 

In the present paper, the kinetics of thermal degradation of PA6 composites containing intumescent flame retardant and inorganic additive was studied as an extension of our previous published work10. One model-based integral method i.e. Coats-Redfern method11 and three different model-free methods such as Kissinger12, Flynn-Wall-Ozawa13,14 and Coats-Redfern Modified11 methods were employed to study the degradation mechanism by determining the kinetic parameters of PA6 and its composites.

 

KINETIC METHODS:

Model-free methods

Flynn-Wall-Ozawa (OFW) method13,14: OFW is an integral isoconversional method derived by using Doyle’s approximation using TG data of multiple heating rates. The mathematical expression is given by

 

 

Where, T = temperature; A = pre-exponential factor; R = gas constant; Ea = energy of activation; β = heating rate; and α (W0-Wt/W0-Wf) is the degree of conversion (W0 = initial weight of the sample; Wt = residual weight of the sample at the temperature T; Wf = final weight of the sample).

 

The plot of log β vs. 1000/T gives a series of straight lines for different values of degree of conversion (α) taken at suitable regular intervals. The slope of the line (-0.4567 Ea/R) gives the activation energy (kJ/mol) corresponding to each value of α.  The parameter A is calculated from the intercept (log(AEa/Rg(α)) by assuming g(α) corresponding to a particular reaction model.

 

 

Coats-Redfern Modified (CRM) method11: The Coats-Redfern Modified method is a multiple-heating rate application of the Coats-Redfern method. The mathematical expression is given by:

 

 

Plotting ln(β/T2) against 1000/T for each heating rate gives a family of straight lines of slope (-Ea/R) corresponding to different degree of conversion.

 

Kissinger method12: This is a maximum rate method and applicable only to the multiple heating rate TG data. The temperature (Tm) corresponds to the DTG peak temperature is used to calculate the single values of activation energy (Ea) for a series of experiments at different heating rates. The mathematical expression for this model is

 

 

The plot of ln(β/Tm2) vs. 1000/Tm gives a straight line with slope equal to (-Ea/R) and the intercept is given by ln(AR/Ea).

 

Model-based method:

Coats Redfern method11: There are various non-isothermal model-fitting methods including the most popular Coats-Redfern method. This method is an integral method using single heating rate TG data to evaluate the degradation kinetics. The mathematical expression is:

 

 

By inserting various expression for g(α)  already reported15-17 (Table 1) into eq. (4), kinetic parameters are determined from the plot of  ln(g(α)/T2) against 1000/T. The parameters Ea and A are obtained from the slope = Ea/R and intercept = ln(AR/β Ea).

 


 

 

Table 1: Algebraic expressions for g(α) for the most commonly used mechanisms of solid state processes15-17

Symbol

Model

Form of G(α)

 

Diffusion controlled models (deceleratory curves)

 

D1

One-dimensional diffusion

α2

D2

Two-dimensional diffusion

α + (1-α) ln (1-α)

D3

Jander Equation; Three-dimensional diffusion; spherical symmetry

[1-(1-α) 1/3 ]2

D4

Ginstling Brounshtein Equation; Three-dimensional diffusion; spherical symmetry

 

1-2/3α-(1-α) 2/3

 

Geometrical contraction models (deceleratory curves)

 

R1

Phase boundary reaction; plate symmetry; one dimensional contraction

1-(1-α)

R2

Phase boundary reaction; cylindrical symmetry; contracting area

1-(1-α) 1/2

R3

Phase boundary reaction; spherical symmetry; contracting volume

 

1-(1-α) 1/3

 

Nucleation and growth models (sigmoidal curves)

 

A2

Avrami equation I; two-dimensional growth of nuclei

[-ln (1-α)] 1/2

A3

Avrami equation II; three-dimensional growth of nuclei

[-ln (1-α)] 1/3

A4

Avrami equation III

 

[-ln (1-α)] 1/4

 

Rreaction order models (deceleratory curves)

 

F1

Mample equation (first order reaction); Random nucleation with one nucleus on each particle

-ln (1-α)

 

 


EXPERIMENTAL:

Materials and methods used:

Polyamide 6 (PA6) was purchased from Sigma Aldrich Co., India. Sodium montmorillonite (clay) was supplied by Southern Clay Products Inc., Germany. Exolit AP760 (a blend of ammonium polyphosphate and tris(2-hydroxyethyl) isocyanurate) (AP760) was obtained from Clariant Inc., US. Zinc borate (ZB) was purchased from Himedia Chemicals Co., India. These chemicals were used as received. The detailed description of preparation PA6 composites (PA6/AP760 and PA6/clay/AP760/ZB) has been reported in our previous publication10.

 

Thermal characterization:

Non-isothermal thermogravimetric (TG) measurements were performed on Perkin Elmer Pyris thermogravimetric analyzer instrument at three different heating rates (β) 5, 10 and 20 °C min−1 from room temperature to 600 °C under nitrogen atmosphere at a flow rate of 20 mL/min.

 

RESULTS AND DISCUSSIONS:

Thermal degradation analysis:

(Fig. 1a-c) shows the TG curves of PA6, PA6/AP760 and PA6/clay/AP760/ZB composites at different heating rates (5, 10 and 20 o C/min) under nitrogen atmosphere.

 

Fig. 1:  TG curves of (a) PA6, (b) PA6/AP760 and (c) PA6/clay/AP760/ZB at different heating rates.

It can be seen from Fig. 1a-c that at all heating rates, the degradation of the flame-retarded PA6 composites starts at lower temperature relative to pure PA6. This is attributed to the destabilization caused by release of phosphoric acid from decomposition of AP760 added as a flame retardant to PA6. The thermal analysis of these samples under air atmosphere at only one heating rate has already been reported in our previous work15. In this study, the samples are analyzed under nitrogen atmosphere at three different heating rates with the aim to study degradation mechanism by employing different kinetic methods. Table 2 gives the onset temperature (Tonset) and the temperature at maximum rate of degradation (Tm) at three heating rates (5, 10 and 20 oC/min) as well as composition for PA6 composites. On addition of 5 wt% of clay and 5 wt% of zinc borate (ZB), both the onset temperature and temperature at maximum rate of degradation are increased at all heating rates. Thus, the thermal stability has been improved for PA6/clay/AP760/ZB sample in comparison to PA6/AP760 due to barrier effect of inorganic additives. Further, it can be observed from Fig. (1a-c) that all the TG curves are shifted to higher temperatures with the increase of the heating rates i.e. Tonset, and Tm are also increased on increasing the heat rate. These shifts can be attributed to the difference in the rate of heat transfer with the change in the heating rate and the less exposure time to a particular temperature at higher heating rates in addition to the effect of the decomposition kinetics18.

 

Table 2: Composition and important degradation temperatures of PA6 and its composites.

Sample/

(Composition

in %)

 

Degradation temperatures at different

heating  rate

5 oC/min

10 oC/min

20 oC/min

Tonset (oC)

Tm (oC)

Tonset (oC)

Tm (oC)

Tonset (oC)

Tm (oC)

PA6

(100)

386

443

412

461

435

492

PA6/AP760

(80+20)

303

372

322

387

334

400

PA6/clay/

AP760/ZB (80+5+10+5)

349

395

375

420

390

435

 

 

Model-free methods:

Thermal degradation mechanism of PA6 and effects of AP760 and ZB is studied by model-free as well as model based kinetic methods. It is convenient to carry out the kinetic analysis with the model-free or isoconversional methods which determine the activation energy (Ea) and dependence of Ea with degree of conversion (α) directly from experimental α-T data of TG curve obtained at various heating rates without the knowledge of reaction model function g(α). In this study,   Flynn-Wall-Ozawa13-14, Coats-Redfern modified11 and Kissinger12 methods have been used to determine the kinetic parameters of PA6 and its composites at three heating rates i.e. 5, 10 and 20 °C min−1.

 


 

Fig. 2: Iso-conversion plots for (a) PA6, (b) PA6/AP760, (c) PA6/clay/AP760/ZB, and (d) Ea-α curve using OFW method.


Flynn-Wall-Ozawa (OFW) method: The isoconversional plots obtained by OFW method corresponding to different conversion values are shown in Fig. 2a-c (α = 0.1 – 0.9). It is seen from (Fig. 2a) that the fitted straight lines obtained at different α values for pure PA6 are almost parallel over the complete range of conversion (α = 0.1 – 0.9). This suggests that the degradation process of PA6 follows simple reaction mechanism19. Whereas, in case of composites (Fig. 2b,c), the slopes of lines fluctuate at very high and very low conversion which indicates the possibility of complex multistep mechanism for composites20,21.

 

Dependence of activation energy (Ea) on α: Fig. 2d shows the plots of calculated activation energy Ea as a function of degree of conversion (α) using OFW method. It is observed that for pure PA6, the Ea values do not vary much with α suggesting that the thermal degradation of pure PA6 obeys a simple reaction mechanism19. In case of PA6/AP760 composite, the case is completely different. The Ea values are continuously increasing with the increase of α up to α=0.8, but beyond that the activation energy decreased which supports the idea that the thermal degradation of PA6/AP760 composite occurs via complex reaction mechanism. In case of PA6/clay/AP760/ZB composite, the Ea values are increased up to α=0.3, then the values remain almost constant for the range (α=0.4 0.7). At higher conversion, the Ea values are significantly increased making the curve chaotic at the end. It indicates that the degradation mechanism is entirely different by the addition of ZB along with clay at the later stage of charring of the polymer due to the formation of a barrier layer.

 

Coats-Redfern Modified method (CRM): The plots of Coats-Redfern Modified method for PA6 and its composites at multiple heating rates were found to follow the same trend as that of OFW plots. From the slopes of the fitted straight lines at different conversion degrees, the corresponding activation energy (Ea) values were calculated over a range of conversion (α=0.1 – 0.9). These activation energy (Ea) values are comparable to the values obtained by OFW method. Analogous to OFW method, the fitted straight lines at different conversions possess same slope for pure PA6 over the whole range of conversion but in case of composites, the slope of lines diverge at very low and very high conversions. This again suggests the possibility of a simple reaction mechanism for pure PA6 and complex multistep mechanism for composites.

 

The average activation energy values (α=0.4 0.8) calculated by using the Coats Redfern Modified method for PA6, PA6/AP760 and PA6/clay/AP760/ZB were 114.5, 162.5 and 120.0 kJ/mol, respectively (Table 3). The activation energy followed the same order as in the case of the OFW method. However, the average activation energy values were slightly higher in the OFW method compared to the CRM method. The differences observed between the values of Ea can be assigned to the different approximations of the temperature integral in different methods22. The dependence of activation energy (Ea) on α obtained using Coats-Redfern Modified method was found to be similar to that observed by using OFW method.

 

Kissinger method: The kinetic parameters for thermal degradation of PA6 and its composites were also calculated using Kissinger method and are listed in Table 3. The activation energy followed the same order as in the case of the OFW and CRM methods. The apparent activation energy (Ea) of PA6, PA6/AP760 and PA6/clay/AP760/ZB were found to be 114.2, 167.2 and 121.5 kJ/mol, respectively. These values were found to be in good agreement with the values evaluated from OFW and CRM methods.

 

 

Table 3: The activation energies obtained by OFW, CRM and Kissinger methods.                                                

Samples

Ea (average value over α =  (0.4 – 0.8)  (kJ/mol)

Ea

(kJ/mol)

OFW

CRM

Kissinger

PA6

120.4

114.5

114.2

PA6/AP760

164.9

162.5

167.2

PA6/clay/AP760/ZB

125.0

120.0

121.5

 

 

Model-based method:

Coats-Redfern method (CR): To predict the degradation mechanism i.e. appropriate kinetic model of thermal degradation process, the conventional model fitting CR method was employed assuming first order reaction in the range α=0.4 – 0.8. The range (α=0.4 – 0.8), was selected for CR method because the activation energy values were found nearly constant in this range on applying Model-free methods23. The values of activation energies (Ea) evaluated for PA6 and its composites from CR method using several reaction models at three heating rates 5, 10 and 20 oC/min, are summarized in Table 4. The data obtained from the linear plots of CR method over the range α=0.4 to 0.8 resulted in very high correlation coefficients (R2) for all the models. So, the linear correlation coefficient has a drawback for verifying the accuracy of a reaction mechanism as it is not sure whether the slight differences between correlation coefficients are due to improper choice of g(α) or any experimental error involved in TG measurements24. Therefore, the accuracy of a mechanism was assumed on the basis of comparing activation energy values to those obtained from model-free methods25.

 

Table 4 shows that, the activation energy values corresponding to A2 type mechanism (Avrami equation I; two-dimensional growth of nuclei, Table 1) for pure PA6 at all heating rates obtained by model based method are in agreement with the values obtained using Model-free methods. Thus, from kinetic data it seems that the degradation kinetic process of pure PA6 follows sigmoidal degradation mechanism (A2) i.e. nucleation and growth at all three heating rates 5, 10 and 20 oC/min. For PA6/AP760 composite at all heating rates, the activation energy corresponding to F1 type mechanism (random nucleation having one nucleus on individual particle, Mample equation I) is comparable to the values obtained by model-free methods. This suggests that the addition of 20 wt% of AP760 an intumescent flame retardant changes the degradation mechanism from A2 to F1 type mechanism. Further, for PA6/clay/AP760/ZB composite at all heating rates (Table 4), the activation energy corresponding to R1 type mechanism (phase boundary controlled reaction with one-dimensional contraction) is in good agreement with the values obtained by model-free methods. Thus, the addition of clay (5 wt%) and zinc borate (5 wt%) to PA6/AP760 transforms the degradation process from random nucleation (F1) to phase boundary controlled reaction (R1) (one-dimensional contraction).

 


 

 

Table 4: The activation energy obtained using Coats-Redfern method at different heating rates.

Model

PA6

PA6/AP760

PA6/clay/AP760/ZB

G(α)

Heating rate (oC/min)

Heating rate (oC/min)

Heating rate (oC/min)

5

10

20

5

10

20

5

10

20

F1

236.0

223.0

262.5

152.2

161.0

172.3

179.3

202.3

217.0

D1

288.6

271.5

320.7

176.5

197.6

212.1

217.3

281.8

264.3

D2

341.6

322.0

379.6

209.3

234.3

251.1

258.5

316.3

313.5

D3

410.0

387.4

455.5

251.6

281.7

301.4

312.0

358.6

377.1

D4

364.2

343.6

404.6

223.3

249.9

267.7

276.1

330.3

334.4

R1

138.4

129.7

154.1

82.9

93.4

100.5

103.1

117.5

126.2

R2

182.4

171.6

202.8

110.1

123.8

132.8

137.3

155.6

167.0

R3

199.1

187.6

221.5

120.5

135.4

145.2

150.4

170.2

182.6

A2

112.1

105.4

124.9

66.4

75.1

80.6

84.1

95.4

102.6

A3

70.8

66.2

79.1

40.7

46.4

50.0

52.4

59.8

64.5

A4

50.2

46.6

56.2

27.9

32.1

34.8

36.5

42.0

45.4

 

 

 


CONCLUSIONS:

The thermal degradation of the flame-retarded PA6 composites started at lower temperature relative to pure PA6 due to catalytic effect of phosphoric acid released from the used flame retardant AP760. The onset temperature and temperature at maximum rate of degradation were increased for PA6/clay/AP760/ZB in comparison to PA6/AP760 due to the formation of a barrier layer of inorganic additives. Model-free methods suggested the simple degradation mechanism for pure PA6 and complex multistep mechanism for flame retarded PA6 composites. Model-based Coats-Redfern method suggested the random nucleation and growth mechanism for both PA6 and PA6/AP760 samples but the degradation mechanism is changed to phase boundary controlled mechanism on further addition of inorganic additives. The change of activation energy values indicated that inorganic additives acted as catalyst during major degradation stage but at later stage of charring they acted as strong barriers to prevent escaping of volatile materials.

 

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Received on 05.10.2015         Modified on 09.11.2015

Accepted on 14.11.2015         © AJRC All right reserved

Asian J. Research Chem. 8(11): November 2015; Page 683-689

DOI: 10.5958/0974-4150.2015.00109.1