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

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

Open Access
|May 2024

Figures & Tables

Fig. 1.

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

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

Fig. 4.

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

Fig. 6.

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

Fig. 8.

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)

Fig. 10.

Free energy of each dissociation reaction at different temperatures

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

NRNR·(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

CategoryBlank adhesive materialPAS-Ce/NR2246/NR
Ea/kJ/mol149.311168.615161.956

Characteristic temperature of thermal and oxygen aging of different adhesive materials

CategoryBlank adhesive materialPAS-Ce/NR 2246/NR
T0/°C218230236
Tmax/°C356387345
T0.05/°C287313303
Tf/°C466480472

Activation energy calculated according to the FWO method

CategoryBlank adhesive materialPAS-Ce/NR2246/NR
Ea(kJ·mol−1)94.423∼156.834102.183∼173.40699.678∼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)
200.0063.045203.522204.182203.446277.349276.256
225.0061.225198.901199.726198.742273.450272.447
250.0059.347193.999194.989193.757269.301268.394
275.0057.412189.213190.359188.894264.907264.101
298.1555.570188.82189.978182.961260.622259.913
300.0055.421183.37184.698177.161260.270259.569
325.0053.376177.652179.153171.099255.396254.804
350.0051.277171.673173.349164.78250.280249.807
375.0049.125165.437167.29158.21244.947244.581

NR formulation with different antioxidant additions (phr)

Group123
Natural Rubber100100100
Zinc oxide555
Stearic acid444
Sulfur2.32.32.3
Accelerator Ma0.30.30.3
Accelerator DMb1.61.61.6
Antioxidant PAS-Ce01.20
Antioxidant 2246001.2
DOI: https://doi.org/10.2478/msp-2024-0013 | Journal eISSN: 2083-134X | Journal ISSN: 2083-1331
Language: English
Page range: 158 - 170
Submitted on: Nov 26, 2023
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Accepted on: Apr 28, 2024
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Published on: May 27, 2024
In partnership with: Paradigm Publishing Services
Publication frequency: 4 issues per year

© 2024 Yilin Li, Yonggang Liu, Wei Hao, Zhaogang Liu, Wentao Zhang, Yanhong Hu, Jinxiu Wu, published by Wroclaw University of Science and Technology
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 License.