Molecular scale analysis of the properties and toughening mechanism of polyethylene glycol modified epoxy asphalt

Abstract

Polyethylene glycol (PEG) with different chains was used to modify epoxy asphalt. Molecular models of PEG-modified epoxy asphalt were developed using molecular simulations (MS). The thermodynamic and mechanical properties of PEG-modified epoxy asphalt were analyzed, and its toughening mechanisms were explored. A method based on the Dijkstra algorithm was proposed to evaluate epoxy asphalt crosslinked networks. The results show that the introduction of PEG chains into epoxy asphalt can lower the glass transition temperature and enhance its toughness because of the extended length of the PEG chains, which can increase the free volume and improve the mobility of the epoxy resin in the epoxy asphalt. The crosslinked network quantitative evaluation method based on the Dijkstra algorithm can effectively evaluate the distribution of epoxy asphalt crosslinking bonds, providing further explanation of the toughening mechanism of PEG-modified epoxy asphalt. The feasibility of designing and screening epoxy asphalt materials by MS is verified, and a guide for toughening mechanism research of epoxy asphalt at the molecular level is provided.

Keywords

molecular simulation / crosslinked epoxy asphalt / thermodynamic properties / mechanical properties / toughening mechanism

References

[1] MIN Z H. Development and performance of thermosetting epoxy resin asphalt and its mixture[D]. Nanjing: Southeast University, 2004. (in Chinese)

[2] ZHANG F L, ZHANG L, GUO X X, et al. Laboratory development and evaluation of an oleylamine curing epoxy asphalt[J]. International Journal of Pavement Engineering, 2023, 24(2): 2094925.

[3] KUMAR S, KRISHNAN S, SAMAL S K, et al. Toughening of petroleum based (DGEBA) epoxy resins with various renewable resources based flexible chains for high performance applications: A review[J]. Industrial & Engineering Chemistry Research, 2018, 57(8): 2711-2726.

[4] HUANG Q B, QIAN Z D, CHEN L L, et al. Evaluation of epoxy asphalt rubber with silane coupling agent used as tack coat for seasonally frozen orthotropic steel bridge decks[J]. Construction and Building Materials, 2020, 241: 117957.

[5] BIELIATYNSKYI A, YANG S L, PERSHAKOV V, et al. Investigation of the properties and technologies of epoxy asphalt concrete preparation with the addition of fiber from fly ash of thermal power plants[J]. European Journal of Environmental and Civil Engineering, 2023, 27(5): 2070-2087.

[6] UNNIKRISHNAN K P, THACHIL E T. Toughening of epoxy resins[J]. Designed Monomers and Polymers, 2006, 9(2): 129-152.

[7] MAIORANA A, SPINELLA S, GROSS R A. Bio-based alternative to the diglycidyl ether of bisphenol A with controlled materials properties[J]. Biomacromolecules, 2015, 16(3): 1021-1031.

[8] JAYAN J S, DEERAJ B D S, SARITHA A, et al. Theoretical modelling of kinetics of glass transition temperature of PEG toughened epoxy[J]. Plastics, Rubber and Composites, 2020, 49(6): 237-244.

[9] LEI B J, YIN Y G, FAN F S. Mechanism of electrostatic field on interface and particle interaction between salt solution and air[J]. Journal of Southeast University (Natural Science Edition), 2024, 54(2): 487-494. (in Chinese)

[10] FAN J W, XU G J, MA T, et al. Multi-scale characterization on mechanism of SBS modified high viscosity asphalt[J]. Journal of Southeast University (Natural Science Edition), 2023, 53(3): 377-385. (in Chinese)

[11] ZHU Y J, XU G J, MA T, et al. Research on modification and recycling of high viscosity asphalt based on molecular dynamics simulation[J]. Journal of Southeast University (Natural Science Edition), 2022, 52(4): 736-743. (in Chinese)

[12] LIU J Z, ZHANG J S, YU B. Molecular simulation and experimental research on adhesion between mineral components of steel slag and asphalt[J]. Journal of Southeast University (Natural Science Edition), 2021, 51(6): 1009-1017. (in Chinese)

[13] LI D D, GREENFIELD M L. High internal energies of proposed asphaltene structures[J]. Energy & Fuels, 2011, 25(8): 3698-3705.

[14] TAKANOHASHI T, SATO S, SAITO I, et al. Molecular dynamics simulation of the heat-induced relaxation of asphaltene aggregates[J]. Energy & Fuels, 2003, 17(1): 135-139.

[15] MIN Z H, WANG Q C, XIE Y X, et al. Influence of polyethylene glycol (PEG) chain on the performance of epoxy asphalt binder and mixture[J]. Construction and Building Materials, 2021, 272: 121614.

[16] YADAV A, KUMAR A, SHARMA K, et al. Determination of elastic constants of functionalized graphene- based epoxy nanocomposites: A molecular modeling and MD simulation study[J]. Journal of Molecular Modeling, 2022, 28(6): 143.

[17] PUGH S F. XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals[J]. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, 1954, 45(367): 823-843.

[18] XU Y S, XU Z D, GUO Y Q, et al. Mechanical behaviors of natural rubber viscoelastic materials based on molecular dynamics simulation[J]. Journal of Southeast University (Natural Science Edition), 2021, 51(3): 365-370. (in Chinese)

[19] OJEKUDO N A, AKPAN N P. An application of Dijkstra’s algorithm to shortest route problem[J]. IOSR Journal of Mathematics (IOSR-JM), 2017, 13(3): 20-32.

Funding

The Major Science and Technology Project of Nanjing(202209012); Postgraduate Research and Practice Innovation Program of Jiangsu Province(KYCX22-0277)