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Mechanical properties and quantum mechanical simulations of natural rubber composites with cerium complexes under aging conditions

Yilin Li
Yilin Li
, 
Yonggang Liu
Yonggang Liu
, 
Wei Hao
Wei Hao
, 
Zhaogang Liu
Zhaogang Liu
, 
Wentao Zhang
Wentao Zhang
, 
Yanhong Hu
Yanhong Hu
 et 
Jinxiu Wu
Jinxiu Wu
   | 27 mai 2024
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Publié en ligne: 27 mai 2024
Pages: 158 - 170
Reçu: 26 nov. 2023
Accepté: 28 avr. 2024
DOI: https://doi.org/10.2478/msp-2024-0013
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© 2024 Yilin Li et al., published by Sciendo
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.

Fig. 1.

Changes in hardness of three systems at different aging times at 80°C
Changes in hardness of three systems at different aging times at 80°C

Fig. 2.

Tensile strength and elongation retention at the break of three systems with different aging times at 80°C
Tensile strength and elongation retention at the break of three systems with different aging times at 80°C

Fig. 3.

FTIR of three systems at 80°C before and after 6 days of aging (a) NR (b) PAS-Ce/NR (c) 2246/NR
FTIR of three systems at 80°C before and after 6 days of aging (a) NR (b) PAS-Ce/NR (c) 2246/NR

Fig. 4.

Absorbance ratio of NR at different times of aging at 80°C for the three systems (A(C=O)/A(CH2))
Absorbance ratio of NR at different times of aging at 80°C for the three systems (A(C=O)/A(CH2))

Fig. 5.

TG and DTG curves of samples from three NR systems at different warming rates
TG and DTG curves of samples from three NR systems at different warming rates

Fig. 6.

Plot of lnβ/T2max versus 1000/Tmax determined by the Kissinger method
Plot of lnβ/T2max versus 1000/Tmax determined by the Kissinger method

Fig. 7.

Relationship between lnβ and 1000/T in three NR complexes determined by FWO at specific weightlessness rates (a) NR (b) PAS-Ce/NR and (c) 2246/NR
Relationship between lnβ and 1000/T in three NR complexes determined by FWO at specific weightlessness rates (a) NR (b) PAS-Ce/NR and (c) 2246/NR

Fig. 8.

Relationship between Eα and α in three NR composite systems determined by FWO
Relationship between Eα and α in three NR composite systems determined by FWO

Fig. 9.

NR, chemical bond breakage location of antioxidant PAS-Ce and antioxidant 2246 (cyan, gray, blue, white, and red represent lanthanum, carbon, nitrogen, hydrogen, and oxygen, respectively)
NR, chemical bond breakage location of antioxidant PAS-Ce and antioxidant 2246 (cyan, gray, blue, white, and red represent lanthanum, carbon, nitrogen, hydrogen, and oxygen, respectively)

Fig. 10.

Free energy of each dissociation reaction at different temperatures
Free energy of each dissociation reaction at different temperatures

Total electron energy of each dissociation reaction reactants and radical generators at 0 K

NR NR·(a) NR·(b) NR·(c) NR·(d)
E/(Ha) −196.4709459 PAS-Ce −195.8011947 PAS-Ce·(e) −195.8011947 PAS-Ce·(f) −195.8011947 PAS-Ce·(g) −195.8011947 2246
E/(Ha) −1786.38994 2246·(h) −1795.4308478 2246·(i) −1795.4539801 H· −1795.4249401 −1083.9759531
E/(Ha) −1083.40659 −1083.368464 −0.494376

Activation energy calculated according to the Kissinger method

Category Blank adhesive material PAS-Ce/NR 2246/NR
Ea/kJ/mol 149.311 168.615 161.956

Characteristic temperature of thermal and oxygen aging of different adhesive materials

Category Blank adhesive material PAS-Ce/NR 2246/NR
T0/°C 218 230 236
Tmax/°C 356 387 345
T0.05/°C 287 313 303
Tf/°C 466 480 472

Activation energy calculated according to the FWO method

Category Blank adhesive material PAS-Ce/NR 2246/NR
Ea(kJ·mol−1) 94.423∼156.834 102.183∼173.406 99.678∼166.108

Energy correction values of the reactants and radicals for each dissociation reaction

T(K) Energy School is worth Gcorrcertain$$G_{corr}^{certain}$$(Kcal/mol)
NR·(a) PAS-Ce·(e) PAS-Ce·(f) PAS-Ce·(g) 2246·(h) 2246·(i)
200.00 63.045 203.522 204.182 203.446 277.349 276.256
225.00 61.225 198.901 199.726 198.742 273.450 272.447
250.00 59.347 193.999 194.989 193.757 269.301 268.394
275.00 57.412 189.213 190.359 188.894 264.907 264.101
298.15 55.570 188.82 189.978 182.961 260.622 259.913
300.00 55.421 183.37 184.698 177.161 260.270 259.569
325.00 53.376 177.652 179.153 171.099 255.396 254.804
350.00 51.277 171.673 173.349 164.78 250.280 249.807
375.00 49.125 165.437 167.29 158.21 244.947 244.581

NR formulation with different antioxidant additions (phr)

Group 1 2 3
Natural Rubber 100 100 100
Zinc oxide 5 5 5
Stearic acid 4 4 4
Sulfur 2.3 2.3 2.3
Accelerator Ma 0.3 0.3 0.3
Accelerator DMb 1.6 1.6 1.6
Antioxidant PAS-Ce 0 1.2 0
Antioxidant 2246 0 0 1.2
eISSN:
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Langue:
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Sujets de la revue:
Materials Sciences, other, Nanomaterials, Functional and Smart Materials, Materials Characterization and Properties
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