STUDY OF THE PROPERTIES AND INTERFACIAL ENERGY OF GRAPHENE-MODIFIED ASPHALT BASED ON MOLECULAR DYNAMICS
Keywords:
asphalt, molecular dynamics, graphene, adhesion interface
Abstract
In this paper, a molecular dynamics simulation was used to examine the physical, mechanical, and interfacial adhesion characteristics of graphene-modified asphalt. The results show that the physical properties, mechanical properties and interfacial adhesion work of modified graphene are higher than those of the base asphalt model, indicating that the addition of graphene can improve the mechanical properties and interfacial interaction of asphalt. Asphalt and aggregate mainly interact through physical adsorption, and the Van der Waals force plays an important role in the adhesion behavior of the asphalt-calcite interface. There is an optimal value for the content of graphene, such that the content of graphene added to the asphalt should not be too high. Considering the graphene price factor and modification effect, the graphene content studied is optimal at 1.79 w/%.
References
[1] I. A. Wiehe and K. S. Liang. Asphaltenes, resins, and other petroleum macromolecules. Fluid Phase Equilibria. 117 (1996) 1-2, 201-210
[2] W. Wang, L. Wang, H. Xiong and R. Luo. A review and perspective for research on moisture damage in asphalt pavement induced by dynamic pore water pressure. Construction and Building Materials. 204 (2019), 631-642, doi:10.1016/j.conbuildmat.2019.01.167
[3] F. Guo, J. Pei, J. Zhang, B. Xue, G. Sun and R. Li. Study on the adhesion property between asphalt binder and aggregate: A state-of-the-art review. Construction and Building Materials. 256 (2020), doi:10.1016/j.conbuildmat.2020.119474
[4] K. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, M. I. Katsnelson, I. V. Grigorieva, S. V. Dubonos and A. A. Firsov. Two-dimensional gas of massless Dirac fermions in graphene. Nature. 438 (2005) 7065, 197-200, doi:10.1038/nature04233
[5] S. Wu and O. Tahri. State-of-art carbon and graphene family nanomaterials for asphalt modification. Road Materials and Pavement Design. 22 (2019) 4, 735-756, doi:10.1080/14680629.2019.1642946
[6] R. Li, F. Xiao, S. Amirkhanian, Z. You and J. Huang. Developments of nano materials and technologies on asphalt materials – A review. Construction and Building Materials. 143 (2017), 633-648, doi:10.1016/j.conbuildmat.2017.03.158
[7] S. Fernández, A. Mercado, E. Cuara, C. Yeverino-Miranda and U. Sierra. Asphalt as raw material of graphene-like resources. Fuel. 241 (2019), 297-303, doi:10.1016/j.fuel.2018.12.026
[8] Q. Yang, Q. Liu, J. Zhong, B. Hong, D. Wang and M. Oeser. Rheological and micro-structural characterization of bitumen modified with carbon nanomaterials. Construction and Building Materials. 201 (2019), 580-589, doi:10.1016/j.conbuildmat.2018.12.173
[9] M. Ahmad Nazki, T. Chopra and A. K. Chandrappa. Rheological properties and thermal conductivity of bitumen binders modified with graphene. Construction and Building Materials. 238 (2020), doi:10.1016/j.conbuildmat.2019.117693
[10] L. Yang, D. Zhou and Y. Kang. Rheological Properties of Graphene Modified Asphalt Binders. Nanomaterials (Basel). 10 (2020) 11, doi:10.3390/nano10112197
[11] M. Hafeez, N. Ahmad, M. Kamal, J. Rafi, M. Haq, Jamal, S. Zaidi and M. Nasir. Experimental Investigation into the Structural and Functional Performance of Graphene Nano-Platelet (GNP)-Doped Asphalt. Applied Sciences. 9 (2019) 4, doi:10.3390/app9040686
[12] A. Bhasin, R. Bommavaram, M. L. Greenfield and D. N. Little. Use of Molecular Dynamics to Investigate Self-Healing Mechanisms in Asphalt Binders. Journal of Materials in Civil Engineering. 23 (2011) 4, 485-492, doi:10.1061/(asce)mt.1943-5533.0000200
[13] L. Zhang and M. L. Greenfield. Relaxation time, diffusion, and viscosity analysis of model asphalt systems using molecular simulation. J Chem Phys. 127 (2007) 19, 194502, doi:10.1063/1.2799189
[14] L. He, G. Li, S. Lv, J. Gao, K. J. Kowalski, J. Valentin and A. Alexiadis. Self-healing behavior of asphalt system based on molecular dynamics simulation. Construction and Building Materials. 254 (2020), doi:10.1016/j.conbuildmat.2020.119225
[15] W. Sun and H. Wang. Self-healing of asphalt binder with cohesive failure: Insights from molecular dynamics simulation. Construction and Building Materials. 262 (2020), doi:10.1016/j.conbuildmat.2020.120538
[16] M. Shishehbor, M. R. Pouranian and M. G. Ramezani. Molecular investigations on the interactions of graphene, crude oil fractions and mineral aggregates at low, medium and high temperatures. Petroleum Science and Technology. 37 (2019) 7, 804-811, doi:10.1080/10916466.2019.1566254
[17] H. Yao, Q. Dai, Z. You, A. Bick, M. Wang and S. Guo. Property Analysis of Exfoliated Graphite Nanoplatelets Modified Asphalt Model Using Molecular Dynamics (MD) Method. Applied Sciences. 7 (2017) 1, doi:10.3390/app7010043
[18] X. Qu, D. Wang, Y. Hou, Q. Liu, M. Oeser and L. Wang. Investigation on Self-Healing Behavior of Asphalt Binder Using a Six-Fraction Molecular Model. Journal of Materials in Civil Engineering. 31 (2019) 5, doi:10.1061/(asce)mt.1943-5533.0002676
[19] X. Zhou, X. Zhang, S. Xu, S. Wu, Q. Liu and Z. Fan. Evaluation of thermo-mechanical properties of graphene/carbon-nanotubes modified asphalt with molecular simulation. Molecular Simulation. 43 (2017) 4, 312-319, doi:10.1080/08927022.2016.1274985
[20] K. Hu, C. Yu, Q. Yang, Y. Chen, G. Chen and R. Ma. Multi–scale enhancement mechanisms of graphene oxide on styrene–butadiene–styrene modified asphalt: An exploration from molecular dynamics simulations. Materials & Design. 208 (2021), doi:10.1016/j.matdes.2021.109901
[21] S. L. Stipp and M. F. Hochella. Structure and bonding environments at the calcite surface as observed with X-ray photoelectron spectroscopy (XPS) and low energy electron diffraction (LEED). Geochimica et Cosmochimica Acta. 55 (1991) 6, 1723-1736, doi:https://doi.org/10.1016/0016-7037(91)90142-R
[22] X. X. Zhou, G. F. Zhang, R. M. Liu and L. Zheng. Molecular Simulations of Anti-Aging Mechanisms on Nano-LDHs Modified Asphalt. Key Engineering Materials. 599 (2014), 198-202, doi:10.4028/www.scientific.net/KEM.599.198
[23] R. Hill. The elastic behaviour of a crystalline aggregate. Proceedings of the Physical Society. Section A. 65 (1952) 5, 349
[24] G. Xu and H. Wang. Study of cohesion and adhesion properties of asphalt concrete with molecular dynamics simulation. Computational Materials Science. 112 (2016), 161-169, doi:10.1016/j.commatsci.2015.10.024
[2] W. Wang, L. Wang, H. Xiong and R. Luo. A review and perspective for research on moisture damage in asphalt pavement induced by dynamic pore water pressure. Construction and Building Materials. 204 (2019), 631-642, doi:10.1016/j.conbuildmat.2019.01.167
[3] F. Guo, J. Pei, J. Zhang, B. Xue, G. Sun and R. Li. Study on the adhesion property between asphalt binder and aggregate: A state-of-the-art review. Construction and Building Materials. 256 (2020), doi:10.1016/j.conbuildmat.2020.119474
[4] K. S. Novoselov, A. K. Geim, S. V. Morozov, D. Jiang, M. I. Katsnelson, I. V. Grigorieva, S. V. Dubonos and A. A. Firsov. Two-dimensional gas of massless Dirac fermions in graphene. Nature. 438 (2005) 7065, 197-200, doi:10.1038/nature04233
[5] S. Wu and O. Tahri. State-of-art carbon and graphene family nanomaterials for asphalt modification. Road Materials and Pavement Design. 22 (2019) 4, 735-756, doi:10.1080/14680629.2019.1642946
[6] R. Li, F. Xiao, S. Amirkhanian, Z. You and J. Huang. Developments of nano materials and technologies on asphalt materials – A review. Construction and Building Materials. 143 (2017), 633-648, doi:10.1016/j.conbuildmat.2017.03.158
[7] S. Fernández, A. Mercado, E. Cuara, C. Yeverino-Miranda and U. Sierra. Asphalt as raw material of graphene-like resources. Fuel. 241 (2019), 297-303, doi:10.1016/j.fuel.2018.12.026
[8] Q. Yang, Q. Liu, J. Zhong, B. Hong, D. Wang and M. Oeser. Rheological and micro-structural characterization of bitumen modified with carbon nanomaterials. Construction and Building Materials. 201 (2019), 580-589, doi:10.1016/j.conbuildmat.2018.12.173
[9] M. Ahmad Nazki, T. Chopra and A. K. Chandrappa. Rheological properties and thermal conductivity of bitumen binders modified with graphene. Construction and Building Materials. 238 (2020), doi:10.1016/j.conbuildmat.2019.117693
[10] L. Yang, D. Zhou and Y. Kang. Rheological Properties of Graphene Modified Asphalt Binders. Nanomaterials (Basel). 10 (2020) 11, doi:10.3390/nano10112197
[11] M. Hafeez, N. Ahmad, M. Kamal, J. Rafi, M. Haq, Jamal, S. Zaidi and M. Nasir. Experimental Investigation into the Structural and Functional Performance of Graphene Nano-Platelet (GNP)-Doped Asphalt. Applied Sciences. 9 (2019) 4, doi:10.3390/app9040686
[12] A. Bhasin, R. Bommavaram, M. L. Greenfield and D. N. Little. Use of Molecular Dynamics to Investigate Self-Healing Mechanisms in Asphalt Binders. Journal of Materials in Civil Engineering. 23 (2011) 4, 485-492, doi:10.1061/(asce)mt.1943-5533.0000200
[13] L. Zhang and M. L. Greenfield. Relaxation time, diffusion, and viscosity analysis of model asphalt systems using molecular simulation. J Chem Phys. 127 (2007) 19, 194502, doi:10.1063/1.2799189
[14] L. He, G. Li, S. Lv, J. Gao, K. J. Kowalski, J. Valentin and A. Alexiadis. Self-healing behavior of asphalt system based on molecular dynamics simulation. Construction and Building Materials. 254 (2020), doi:10.1016/j.conbuildmat.2020.119225
[15] W. Sun and H. Wang. Self-healing of asphalt binder with cohesive failure: Insights from molecular dynamics simulation. Construction and Building Materials. 262 (2020), doi:10.1016/j.conbuildmat.2020.120538
[16] M. Shishehbor, M. R. Pouranian and M. G. Ramezani. Molecular investigations on the interactions of graphene, crude oil fractions and mineral aggregates at low, medium and high temperatures. Petroleum Science and Technology. 37 (2019) 7, 804-811, doi:10.1080/10916466.2019.1566254
[17] H. Yao, Q. Dai, Z. You, A. Bick, M. Wang and S. Guo. Property Analysis of Exfoliated Graphite Nanoplatelets Modified Asphalt Model Using Molecular Dynamics (MD) Method. Applied Sciences. 7 (2017) 1, doi:10.3390/app7010043
[18] X. Qu, D. Wang, Y. Hou, Q. Liu, M. Oeser and L. Wang. Investigation on Self-Healing Behavior of Asphalt Binder Using a Six-Fraction Molecular Model. Journal of Materials in Civil Engineering. 31 (2019) 5, doi:10.1061/(asce)mt.1943-5533.0002676
[19] X. Zhou, X. Zhang, S. Xu, S. Wu, Q. Liu and Z. Fan. Evaluation of thermo-mechanical properties of graphene/carbon-nanotubes modified asphalt with molecular simulation. Molecular Simulation. 43 (2017) 4, 312-319, doi:10.1080/08927022.2016.1274985
[20] K. Hu, C. Yu, Q. Yang, Y. Chen, G. Chen and R. Ma. Multi–scale enhancement mechanisms of graphene oxide on styrene–butadiene–styrene modified asphalt: An exploration from molecular dynamics simulations. Materials & Design. 208 (2021), doi:10.1016/j.matdes.2021.109901
[21] S. L. Stipp and M. F. Hochella. Structure and bonding environments at the calcite surface as observed with X-ray photoelectron spectroscopy (XPS) and low energy electron diffraction (LEED). Geochimica et Cosmochimica Acta. 55 (1991) 6, 1723-1736, doi:https://doi.org/10.1016/0016-7037(91)90142-R
[22] X. X. Zhou, G. F. Zhang, R. M. Liu and L. Zheng. Molecular Simulations of Anti-Aging Mechanisms on Nano-LDHs Modified Asphalt. Key Engineering Materials. 599 (2014), 198-202, doi:10.4028/www.scientific.net/KEM.599.198
[23] R. Hill. The elastic behaviour of a crystalline aggregate. Proceedings of the Physical Society. Section A. 65 (1952) 5, 349
[24] G. Xu and H. Wang. Study of cohesion and adhesion properties of asphalt concrete with molecular dynamics simulation. Computational Materials Science. 112 (2016), 161-169, doi:10.1016/j.commatsci.2015.10.024
Published
2023-10-03
How to Cite
1.
Mo Z. STUDY OF THE PROPERTIES AND INTERFACIAL ENERGY OF GRAPHENE-MODIFIED ASPHALT BASED ON MOLECULAR DYNAMICS. MatTech [Internet]. 2023Oct.3 [cited 2026Aug.14];57(5):501–507. Available from: https://www.mater-tehnol.si/index.php/MatTech/article/view/878
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